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Young and R.A. Freedman, Sears &amp; Zemansky's University Physics (Addison-Wesley, San Francisco, CA, 2015) p. 160<br>[2] W.H. Schmidt, R. Houang, and L.S. Cogan, Science 332, 1266 (2011).<br>[3] M. Werner, Global Displacements (John Wiley &amp; Sons, Ltd, Chichester, UK, 2015).<br><br>More information on the style can be found here:<br><a href=\\\"Please enter references following the AIP style, e.g:  [1]  H.D. Young and R.A. Freedman, Sears &amp; Zemansky's University Physics (Addison-Wesley, San Francisco, CA, 2015) p. 160 [2] W.H. Schmidt, R. Houang, and L.S. Cogan, Science 332, 1266 (2011). [3] M. Werner, Global Displacements (John Wiley &amp; Sons, Ltd, Chichester, UK, 2015).  More information on the style can be found here: https:\\\/\\\/paperpile.com\\\/s\\\/aip-advances-citation-style\\\/\\\">https:\\\/\\\/paperpile.com\\\/s\\\/aip-advances-citation-style\\\/<\\\/a><br><\\\/p>\",\"textarea_rte\":\"\",\"disable_rte_mobile\":\"\",\"textarea_media\":\"\",\"value\":\"Registrations containing abstract submissions are now closed\",\"drawerDisabled\":false,\"disable_browser_autocomplete\":0,\"disable_input\":1,\"id\":17,\"beforeField\":\"\",\"afterField\":\"\",\"parentType\":\"textarea\",\"element_templates\":[\"textarea\",\"input\"],\"old_classname\":\"\",\"wrap_template\":\"wrap\"}];nfForms.push(form);<\/script>\n        \n\n\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"BlankTheme.php","meta":[],"_links":{"self":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/754"}],"collection":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/comments?post=754"}],"version-history":[{"count":10,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/754\/revisions"}],"predecessor-version":[{"id":1040,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/754\/revisions\/1040"}],"wp:attachment":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/media?parent=754"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}},{"id":743,"date":"2019-10-01T17:59:03","date_gmt":"2019-10-01T17:59:03","guid":{"rendered":"https:\/\/blumberger.net\/?page_id=743"},"modified":"2019-10-03T18:49:47","modified_gmt":"2019-10-03T18:49:47","slug":"iwom-2020","status":"publish","type":"page","link":"https:\/\/blumberger.net\/iwom-2020\/","title":{"rendered":"IWOM 2020"},"content":{"rendered":"\n<p><\/p>\n\n\n\n<p><\/p>\n\n\n\n<p><\/p>\n\n\n\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"ConferenceWebPage.php","meta":[],"_links":{"self":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/743"}],"collection":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/comments?post=743"}],"version-history":[{"count":4,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/743\/revisions"}],"predecessor-version":[{"id":747,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/743\/revisions\/747"}],"wp:attachment":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/media?parent=743"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}},{"id":230,"date":"2015-05-05T11:52:06","date_gmt":"2015-05-05T11:52:06","guid":{"rendered":"http:\/\/blumberger.net\/?page_id=230"},"modified":"2025-07-25T19:41:40","modified_gmt":"2025-07-25T19:41:40","slug":"curriculum-vitae","status":"publish","type":"page","link":"https:\/\/blumberger.net\/curriculum-vitae\/","title":{"rendered":"Curriculum vitae"},"content":{"rendered":"<p><b>Personal details<\/b><\/p>\n<p><a href=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/05\/Jochen.jpg\"><img decoding=\"async\" loading=\"lazy\" class=\" wp-image-186 alignright\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/05\/Jochen-225x300.jpg\" alt=\"cap\" width=\"151\" height=\"201\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/05\/Jochen-225x300.jpg 225w, https:\/\/blumberger.net\/wp-content\/uploads\/2015\/05\/Jochen-768x1024.jpg 768w, https:\/\/blumberger.net\/wp-content\/uploads\/2015\/05\/Jochen-624x832.jpg 624w, https:\/\/blumberger.net\/wp-content\/uploads\/2015\/05\/Jochen.jpg 1901w\" sizes=\"(max-width: 151px) 100vw, 151px\" \/><\/a><\/p>\n<p>Name: Jochen Blumberger<br \/>Nationality: Austria<br \/>Date of birth: 4. May 1976<br \/>Place of birth: Salzburg<br \/>Academic degrees:<\/p>\n<ul>\n<li>PhD in Theoretical Chemistry, University of Cambridge, 2004<\/li>\n<li>Master of Interdisciplinary Natural Sciences, ETH Zurich, 2001<\/li>\n<\/ul>\n<p><b>Professional History<br \/><\/b><\/p>\n<ul>\n<li><em>from 09\/22<\/em> Head of Condensed Matter and Materials Physics, Department of Physics and Astronomy, University College London (UCL), UK.<\/li>\n<li><em>from 09\/20\u00a0<\/em> Co-Director, Thomas Young Centre, The London Centre for the Theory and Simulation of Materials\u00a0<\/li>\n<li><em>from 10\/15<\/em> Professor of Chemical Physics, Department of Physics and Astronomy, University College London (UCL), UK.<\/li>\n<li><em>10\/13-09\/15<\/em> Reader (Associate Professor) in Physics, UCL, UK.<\/li>\n<li><em>09\/09-09\/13<\/em> Lecturer (Assistant Professor) in Physics, UCL, UK.<\/li>\n<li><em>11\/06-09\/14<\/em> Royal Society University Research Fellow, UCL (09-14) and Department of Chemistry, University of Cambridge, UK (06-09).<\/li>\n<li><em>01\/06-02\/06<\/em> Guest scientist, National Institute of Material Science (NIMS), Tsukuba, Japan.<\/li>\n<li><em>10\/04-10\/06<\/em> Post-doctoral fellow with Prof. Michael L. Klein, University of Pennsylvania, Philadelphia, USA.<\/li>\n<\/ul>\n<p><b><\/b><b>Education<\/b><\/p>\n<ul>\n<li><em>10\/01-09\/04<\/em> PhD student with Prof. Michiel Sprik, University of Cambridge, UK, thesis title: <i>Ab initio Molecular Dynamics Simulation of Redox Reactions in Aqueous Solution.<\/i><\/li>\n<li><em>04\/01-07\/01<\/em> Research assistant with Prof. Martin Quack, Federal Institute of Technology (ETH), Zurich, Switzerland.<\/li>\n<li><em>12\/00-03\/01<\/em> Visiting fellow in Prof. Zlatko Bacic&#8217;s group, New York University.<\/li>\n<li><em>10\/96-05\/01<\/em> Study of chemistry and interdisciplinary natural sciences at ETH Zurich. Master thesis: <i>6D Variational Convergence Calculations and Interpretation of Highly Excited and Quasibound States of HF<sub>2<\/sub> Isotopomers<\/i>, under the supervision of Prof. Martin Quack.<\/li>\n<li><em>10\/95-06\/96<\/em> Military service<\/li>\n<li><em>09\/90-06\/95<\/em> Technical school for chemical engineering in Wels\/Austria<\/li>\n<li><em>09\/82-07\/90<\/em> Primary and secondary school in Mondsee\/Austria.<\/li>\n<\/ul>\n<p><b>Awards, Fellowships, Memberships<\/b><\/p>\n<ul>\n<li>ERC Advanced Grant (Funded by UKRI)<\/li>\n<li>Elected Fellow of the Institute of Physics (FInstP)<\/li>\n<li>Elected Fellow of the Royal Society of Chemistry (FRSC)<\/li>\n<li>ERC Consolidator Grant<\/li>\n<li>Hans-Fischer Fellowship, Institute of Advanced Study, Technical University Munich<\/li>\n<li>Bye-Fellowship, Peterhouse, University of Cambridge<\/li>\n<li>Royal Society University Research Fellowship<\/li>\n<li>PhD scholarship, Austrian Academy of Sciences<\/li>\n<li>Senior studentship, Fitzwilliam College, Cambridge<\/li>\n<li>Member of Fitzwilliam College, University of Cambridge<\/li>\n<li>Undergraduate studentships, ETH Zurich and Government of Upper Austria<\/li>\n<li>Member of the American Chemical Society<\/li>\n<\/ul>\n<p><strong>Editorial and Advisory Boards<\/strong><\/p>\n<ul>\n<li>Editorial Advisory Board Member, <em>Chemical Reviews, <\/em>American Chemical Society<\/li>\n<li>Editorial Board Member,<em> Journal of the Royal Society Interface, <\/em>Royal Society<\/li>\n<li>Scientific Advisory Board Member, Italian Institute of Technology<\/li>\n<li>Committee Member, Theoretical Chemistry Group of the Faraday Division, Royal Society of Chemistry\u00a0<\/li>\n<\/ul>\n\n\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Personal details Name: Jochen BlumbergerNationality: AustriaDate of birth: 4. May 1976Place of birth: SalzburgAcademic degrees: PhD in Theoretical Chemistry, University of Cambridge, 2004 Master of Interdisciplinary Natural Sciences, ETH Zurich, 2001 Professional History from 09\/22 Head of Condensed Matter and Materials Physics, Department of Physics and Astronomy, University College London (UCL), UK. from 09\/20\u00a0 Co-Director, [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":[],"_links":{"self":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/230"}],"collection":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/comments?post=230"}],"version-history":[{"count":24,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/230\/revisions"}],"predecessor-version":[{"id":3005,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/230\/revisions\/3005"}],"wp:attachment":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/media?parent=230"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}},{"id":183,"date":"2015-05-04T14:39:10","date_gmt":"2015-05-04T14:39:10","guid":{"rendered":"http:\/\/blumberger.net\/?page_id=183"},"modified":"2025-09-29T13:56:00","modified_gmt":"2025-09-29T13:56:00","slug":"members","status":"publish","type":"page","link":"https:\/\/blumberger.net\/members\/","title":{"rendered":"Members"},"content":{"rendered":"<div class=\"wp-block-image\">\n<figure class=\"aligncenter size-full\"><a href=\"https:\/\/blumberger.net\/curriculum-vitae\/\"><img decoding=\"async\" loading=\"lazy\" width=\"400\" height=\"387\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2020\/01\/Jochen.jpg\" alt=\"\" class=\"wp-image-882\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2020\/01\/Jochen.jpg 400w, https:\/\/blumberger.net\/wp-content\/uploads\/2020\/01\/Jochen-300x290.jpg 300w\" sizes=\"(max-width: 400px) 100vw, 400px\" \/><\/a><\/figure><\/div>\n\n\n<p class=\"has-text-align-center\"><strong>Prof Dr Jochen Blumberger<br><\/strong><em>Group Leader <\/em><a href=\"https:\/\/blumberger.net\/curriculum-vitae\">Curriculum vitae<\/a><br><a>j.blumberger@ucl.ac.uk<\/a><\/p>\n\n\n\n<div class=\"wp-block-columns is-layout-flex wp-container-7\">\n<div class=\"wp-block-column is-layout-flow\" style=\"flex-basis:100%\">\n<div class=\"wp-block-columns is-layout-flex wp-container-5\">\n<div class=\"wp-block-column is-layout-flow\">\n<div class=\"wp-block-group is-layout-flow\"><div class=\"wp-block-group__inner-container\">\n<figure class=\"wp-block-gallery has-nested-images columns-2 is-cropped wp-block-gallery-1 is-layout-flex\">\n<figure class=\"wp-block-image size-full\"><a href=\"https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Ben_cropped-1.jpg\"><img decoding=\"async\" loading=\"lazy\" width=\"2002\" height=\"2002\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Ben_cropped-1.jpg\" alt=\"\" class=\"wp-image-3016\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Ben_cropped-1.jpg 2002w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Ben_cropped-1-300x300.jpg 300w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Ben_cropped-1-1024x1024.jpg 1024w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Ben_cropped-1-150x150.jpg 150w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Ben_cropped-1-768x768.jpg 768w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Ben_cropped-1-1536x1536.jpg 1536w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Ben_cropped-1-624x624.jpg 624w\" sizes=\"(max-width: 2002px) 100vw, 2002px\" \/><\/a><figcaption class=\"wp-element-caption\"><strong>Ben Humphries<\/strong><br>b.humphries@ucl.ac.uk<br>Postdoctoral Researcher<\/figcaption><\/figure>\n\n\n\n<figure class=\"wp-block-image size-full\"><a href=\"https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Ilya.jpg\"><img decoding=\"async\" loading=\"lazy\" width=\"1960\" height=\"1960\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Ilya.jpg\" alt=\"\" class=\"wp-image-3019\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Ilya.jpg 1960w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Ilya-300x300.jpg 300w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Ilya-1024x1024.jpg 1024w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Ilya-150x150.jpg 150w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Ilya-768x768.jpg 768w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Ilya-1536x1536.jpg 1536w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Ilya-624x624.jpg 624w\" sizes=\"(max-width: 1960px) 100vw, 1960px\" \/><\/a><figcaption class=\"wp-element-caption\"><strong>Ilia Sokolovskii<\/strong><br>i.sokolovskii@ucl.ac.uk<br>Postdoctoral Researcher<\/figcaption><\/figure>\n\n\n\n<figure class=\"wp-block-image size-full\"><a href=\"https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Sayan.jpg\"><img decoding=\"async\" loading=\"lazy\" width=\"2000\" height=\"2000\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Sayan.jpg\" alt=\"\" class=\"wp-image-3021\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Sayan.jpg 2000w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Sayan-300x300.jpg 300w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Sayan-1024x1024.jpg 1024w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Sayan-150x150.jpg 150w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Sayan-768x768.jpg 768w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Sayan-1536x1536.jpg 1536w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Sayan-624x624.jpg 624w\" sizes=\"(max-width: 2000px) 100vw, 2000px\" \/><\/a><figcaption class=\"wp-element-caption\"><strong>Sayan Maity<\/strong><br>s.maity@ucl.ac.uk<br>Postdoctoral Researcher<\/figcaption><\/figure>\n\n\n\n<figure class=\"wp-block-image size-full\"><a href=\"https:\/\/blumberger.net\/wp-content\/uploads\/2022\/11\/aaron-Nov22-cropped.jpg\"><img decoding=\"async\" loading=\"lazy\" width=\"1024\" height=\"1024\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2022\/11\/aaron-Nov22-cropped.jpg\" alt=\"Aaron Dines\" class=\"wp-image-2817\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2022\/11\/aaron-Nov22-cropped.jpg 1024w, https:\/\/blumberger.net\/wp-content\/uploads\/2022\/11\/aaron-Nov22-cropped-300x300.jpg 300w, https:\/\/blumberger.net\/wp-content\/uploads\/2022\/11\/aaron-Nov22-cropped-150x150.jpg 150w, https:\/\/blumberger.net\/wp-content\/uploads\/2022\/11\/aaron-Nov22-cropped-768x768.jpg 768w, https:\/\/blumberger.net\/wp-content\/uploads\/2022\/11\/aaron-Nov22-cropped-624x624.jpg 624w\" sizes=\"(max-width: 1024px) 100vw, 1024px\" \/><\/a><figcaption class=\"wp-element-caption\"><strong>Aaron Dines<\/strong><br>a.dines.22@ucl.ac.uk<br>PhD Student<\/figcaption><\/figure>\n\n\n\n<figure class=\"wp-block-image size-full\"><a href=\"https:\/\/blumberger.net\/wp-content\/uploads\/2022\/11\/andras-Nov22-cropped.jpg\"><img decoding=\"async\" loading=\"lazy\" width=\"1024\" height=\"1024\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2022\/11\/andras-Nov22-cropped.jpg\" alt=\"\" class=\"wp-image-2818\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2022\/11\/andras-Nov22-cropped.jpg 1024w, https:\/\/blumberger.net\/wp-content\/uploads\/2022\/11\/andras-Nov22-cropped-300x300.jpg 300w, https:\/\/blumberger.net\/wp-content\/uploads\/2022\/11\/andras-Nov22-cropped-150x150.jpg 150w, https:\/\/blumberger.net\/wp-content\/uploads\/2022\/11\/andras-Nov22-cropped-768x768.jpg 768w, https:\/\/blumberger.net\/wp-content\/uploads\/2022\/11\/andras-Nov22-cropped-624x624.jpg 624w\" sizes=\"(max-width: 1024px) 100vw, 1024px\" \/><\/a><figcaption class=\"wp-element-caption\"><strong>Andras Petho<\/strong><br>andras.petho.21@ucl.ac.uk<br>PhD Student<\/figcaption><\/figure>\n\n\n\n<figure class=\"wp-block-image size-full\"><a href=\"https:\/\/blumberger.net\/wp-content\/uploads\/2022\/11\/kit-Nov22-cropped.jpg\"><img decoding=\"async\" loading=\"lazy\" width=\"1024\" height=\"1024\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2022\/11\/kit-Nov22-cropped.jpg\" alt=\"\" class=\"wp-image-2820\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2022\/11\/kit-Nov22-cropped.jpg 1024w, https:\/\/blumberger.net\/wp-content\/uploads\/2022\/11\/kit-Nov22-cropped-300x300.jpg 300w, https:\/\/blumberger.net\/wp-content\/uploads\/2022\/11\/kit-Nov22-cropped-150x150.jpg 150w, https:\/\/blumberger.net\/wp-content\/uploads\/2022\/11\/kit-Nov22-cropped-768x768.jpg 768w, https:\/\/blumberger.net\/wp-content\/uploads\/2022\/11\/kit-Nov22-cropped-624x624.jpg 624w\" sizes=\"(max-width: 1024px) 100vw, 1024px\" \/><\/a><figcaption class=\"wp-element-caption\"><strong>Kit Joll<\/strong><br>kit.joll.22@ucl.ac.uk<br>PhD Student<\/figcaption><\/figure>\n\n\n\n<figure class=\"wp-block-image size-full\"><a href=\"https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Filip.jpg\"><img decoding=\"async\" loading=\"lazy\" width=\"2003\" height=\"2003\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Filip.jpg\" alt=\"\" class=\"wp-image-3018\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Filip.jpg 2003w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Filip-300x300.jpg 300w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Filip-1024x1024.jpg 1024w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Filip-150x150.jpg 150w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Filip-768x768.jpg 768w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Filip-1536x1536.jpg 1536w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Filip-624x624.jpg 624w\" sizes=\"(max-width: 2003px) 100vw, 2003px\" \/><\/a><figcaption class=\"wp-element-caption\"><strong>Filip Ivanovic<\/strong><br>f.ivanovic@ucl.ac.uk<br>PhD Student<\/figcaption><\/figure>\n\n\n\n<figure class=\"wp-block-image size-full\"><a href=\"https:\/\/blumberger.net\/wp-content\/uploads\/2024\/11\/Oliver_cropped.jpg\"><img decoding=\"async\" loading=\"lazy\" width=\"1024\" height=\"1024\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2024\/11\/Oliver_cropped.jpg\" alt=\"\" class=\"wp-image-2975\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2024\/11\/Oliver_cropped.jpg 1024w, https:\/\/blumberger.net\/wp-content\/uploads\/2024\/11\/Oliver_cropped-300x300.jpg 300w, https:\/\/blumberger.net\/wp-content\/uploads\/2024\/11\/Oliver_cropped-150x150.jpg 150w, https:\/\/blumberger.net\/wp-content\/uploads\/2024\/11\/Oliver_cropped-768x768.jpg 768w, https:\/\/blumberger.net\/wp-content\/uploads\/2024\/11\/Oliver_cropped-624x624.jpg 624w\" sizes=\"(max-width: 1024px) 100vw, 1024px\" \/><\/a><figcaption class=\"wp-element-caption\"><strong>Oliver Russell<\/strong><br>oliver.russell.24@ucl.ac.uk<br>PhD Student<\/figcaption><\/figure>\n\n\n\n<figure class=\"wp-block-image size-full\"><a href=\"https:\/\/blumberger.net\/wp-content\/uploads\/2024\/11\/Ewen_cropped.jpg\"><img decoding=\"async\" loading=\"lazy\" width=\"1024\" height=\"1024\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2024\/11\/Ewen_cropped.jpg\" alt=\"\" class=\"wp-image-2976\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2024\/11\/Ewen_cropped.jpg 1024w, https:\/\/blumberger.net\/wp-content\/uploads\/2024\/11\/Ewen_cropped-300x300.jpg 300w, https:\/\/blumberger.net\/wp-content\/uploads\/2024\/11\/Ewen_cropped-150x150.jpg 150w, https:\/\/blumberger.net\/wp-content\/uploads\/2024\/11\/Ewen_cropped-768x768.jpg 768w, https:\/\/blumberger.net\/wp-content\/uploads\/2024\/11\/Ewen_cropped-624x624.jpg 624w\" sizes=\"(max-width: 1024px) 100vw, 1024px\" \/><\/a><figcaption class=\"wp-element-caption\"><strong>Ewen Jones<\/strong><br>ewen.jones.24@ucl.ac.uk<br>PhD Student<\/figcaption><\/figure>\n\n\n\n<figure class=\"wp-block-image size-full\"><a href=\"https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Peter.jpg\"><img decoding=\"async\" loading=\"lazy\" width=\"2000\" height=\"2000\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Peter.jpg\" alt=\"\" class=\"wp-image-3020\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Peter.jpg 2000w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Peter-300x300.jpg 300w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Peter-1024x1024.jpg 1024w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Peter-150x150.jpg 150w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Peter-768x768.jpg 768w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Peter-1536x1536.jpg 1536w, https:\/\/blumberger.net\/wp-content\/uploads\/2025\/09\/Peter-624x624.jpg 624w\" sizes=\"(max-width: 2000px) 100vw, 2000px\" \/><\/a><figcaption class=\"wp-element-caption\"><strong>Peter Ng<\/strong><br>peter.ng.21@alumni.ucl.ac.uk<br>PhD Student<\/figcaption><\/figure>\n<\/figure>\n\n\n\n<p><\/p>\n<\/div><\/div>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n\n\n<div class=\"n2-section-smartslider 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style=\"background-color: RGBA(255,255,255,0);\" class=\"n2-ss-slide-background-color\"><\/div><\/div><div class=\"n2-ss-slide-background\" data-public-id=\"6\" data-mode=\"fit\"><div class=\"n2-ss-slide-background-image\" data-blur=\"0\" data-opacity=\"100\" data-x=\"50\" data-y=\"50\" data-alt=\"\" data-title=\"\"><picture class=\"skip-lazy\" data-skip-lazy=\"1\"><img decoding=\"async\" src=\"\/\/blumberger.net\/wp-content\/uploads\/slider\/cache\/185518d950213587ea572c7416b2dfd3\/GroupPhoto.jpg\" alt=\"\" title=\"\" loading=\"lazy\" class=\"skip-lazy\" data-skip-lazy=\"1\"><\/picture><\/div><div data-color=\"RGBA(255,255,255,0)\" style=\"background-color: RGBA(255,255,255,0);\" class=\"n2-ss-slide-background-color\"><\/div><\/div><div class=\"n2-ss-slide-background\" data-public-id=\"7\" data-mode=\"fit\"><div class=\"n2-ss-slide-background-image\" data-blur=\"0\" data-opacity=\"100\" data-x=\"50\" data-y=\"50\" data-alt=\"\" data-title=\"\"><picture class=\"skip-lazy\" data-skip-lazy=\"1\"><img decoding=\"async\" src=\"\/\/blumberger.net\/wp-content\/uploads\/slider\/cache\/f189c7cde8ac520e6fd8239e482a967a\/group-photo.png\" alt=\"\" title=\"\" loading=\"lazy\" class=\"skip-lazy\" data-skip-lazy=\"1\"><\/picture><\/div><div data-color=\"RGBA(255,255,255,0)\" style=\"background-color: RGBA(255,255,255,0);\" class=\"n2-ss-slide-background-color\"><\/div><\/div><div class=\"n2-ss-slide-background\" data-public-id=\"8\" data-mode=\"fit\"><div class=\"n2-ss-slide-background-image\" data-blur=\"0\" data-opacity=\"100\" data-x=\"50\" data-y=\"50\" data-alt=\"\" data-title=\"\"><picture class=\"skip-lazy\" data-skip-lazy=\"1\"><img decoding=\"async\" src=\"\/\/blumberger.net\/wp-content\/uploads\/slider\/cache\/974e6f06891b0851f435c6109b6c2644\/group-1.jpg\" alt=\"\" title=\"\" loading=\"lazy\" class=\"skip-lazy\" data-skip-lazy=\"1\"><\/picture><\/div><div data-color=\"RGBA(255,255,255,0)\" style=\"background-color: RGBA(255,255,255,0);\" class=\"n2-ss-slide-background-color\"><\/div><\/div><div class=\"n2-ss-slide-background\" data-public-id=\"9\" data-mode=\"fit\"><div class=\"n2-ss-slide-background-image\" data-blur=\"0\" data-opacity=\"100\" data-x=\"50\" data-y=\"50\" data-alt=\"\" data-title=\"\"><picture class=\"skip-lazy\" data-skip-lazy=\"1\"><img decoding=\"async\" src=\"\/\/blumberger.net\/wp-content\/uploads\/slider\/cache\/e93e1b1d6acb71f59b98718101e151d8\/group.jpg\" alt=\"\" title=\"\" loading=\"lazy\" class=\"skip-lazy\" data-skip-lazy=\"1\"><\/picture><\/div><div data-color=\"RGBA(255,255,255,0)\" style=\"background-color: RGBA(255,255,255,0);\" class=\"n2-ss-slide-background-color\"><\/div><\/div><\/div>                    <div class=\"n2-ss-slider-4 n2-ow\">\n                        <svg xmlns=\"http:\/\/www.w3.org\/2000\/svg\" viewBox=\"0 0 1200 600\" data-related-device=\"desktopPortrait\" class=\"n2-ow n2-ss-preserve-size n2-ss-preserve-size--slider n2-ss-slide-limiter\"><\/svg><div data-first=\"1\" data-slide-duration=\"0\" data-id=\"40\" data-slide-public-id=\"1\" data-title=\"September 2025\" class=\"n2-ss-slide n2-ow  n2-ss-slide-40\"><div role=\"note\" class=\"n2-ss-slide--focus\" tabindex=\"-1\">September 2025<\/div><div class=\"n2-ss-layers-container n2-ss-slide-limiter n2-ow\"><div class=\"n2-ss-layer n2-ow n-uc-io3orrBiFlH2\" data-sstype=\"slide\" data-pm=\"default\"><div class=\"n2-ss-layer n2-ow n-uc-t3UFteUp0o1f\" data-pm=\"default\" data-sstype=\"content\" data-hasbackground=\"0\"><div class=\"n2-ss-section-main-content n2-ss-layer-with-background n2-ss-layer-content n2-ow n-uc-t3UFteUp0o1f-inner\"><div class=\"n2-ss-layer n2-ow n-uc-UVkID5Vx19Co\" data-pm=\"absolute\" data-responsiveposition=\"1\" data-desktopportraitleft=\"0\" data-desktopportraittop=\"279\" data-responsivesize=\"1\" data-desktopportraitwidth=\"1160\" data-desktopportraitheight=\"auto\" data-desktopportraitalign=\"center\" data-desktopportraitvalign=\"middle\" data-parentid=\"\" data-desktopportraitparentalign=\"center\" data-desktopportraitparentvalign=\"middle\" data-sstype=\"layer\"><div class=\"n2-ss-item-content n2-ss-text n2-ow-all\"><div class=\"\"><p class=\"n2-font-72289f6b6afa107a7e081328628cb515-paragraph   \">September 2025<\/p>\n<\/div><\/div><\/div><\/div><\/div><\/div><\/div><\/div><div data-slide-duration=\"0\" data-id=\"67\" data-slide-public-id=\"2\" data-title=\"November 2024\" class=\"n2-ss-slide n2-ow  n2-ss-slide-67\"><div role=\"note\" class=\"n2-ss-slide--focus\" tabindex=\"-1\">November 2024<\/div><div class=\"n2-ss-layers-container n2-ss-slide-limiter n2-ow\"><div class=\"n2-ss-layer n2-ow n-uc-VfXMrYFBAmK5\" data-sstype=\"slide\" data-pm=\"default\"><div class=\"n2-ss-layer n2-ow n-uc-H34f2EKoquf9\" data-pm=\"default\" data-sstype=\"content\" data-hasbackground=\"0\"><div class=\"n2-ss-section-main-content n2-ss-layer-with-background n2-ss-layer-content n2-ow n-uc-H34f2EKoquf9-inner\"><div class=\"n2-ss-layer n2-ow n-uc-gMTkF0LcpvPv\" data-pm=\"absolute\" data-responsiveposition=\"1\" data-desktopportraitleft=\"0\" data-desktopportraittop=\"279\" data-responsivesize=\"1\" data-desktopportraitwidth=\"1160\" data-desktopportraitheight=\"auto\" data-desktopportraitalign=\"center\" data-desktopportraitvalign=\"middle\" data-parentid=\"\" data-desktopportraitparentalign=\"center\" data-desktopportraitparentvalign=\"middle\" data-sstype=\"layer\"><div class=\"n2-ss-item-content n2-ss-text n2-ow-all\"><div class=\"\"><p class=\"n2-font-1b3ce0afdba25542030fc01b9e36c571-paragraph   \">November 2024<\/p>\n<\/div><\/div><\/div><\/div><\/div><\/div><\/div><\/div><div data-slide-duration=\"0\" data-id=\"66\" data-slide-public-id=\"3\" data-title=\"November 2023\" class=\"n2-ss-slide n2-ow  n2-ss-slide-66\"><div role=\"note\" class=\"n2-ss-slide--focus\" tabindex=\"-1\">November 2023<\/div><div class=\"n2-ss-layers-container n2-ss-slide-limiter n2-ow\"><div class=\"n2-ss-layer n2-ow n-uc-zLOQCR9FOtSR\" data-sstype=\"slide\" data-pm=\"default\"><div class=\"n2-ss-layer n2-ow n-uc-GTpaFzaK3zUa\" data-pm=\"default\" data-sstype=\"content\" data-hasbackground=\"0\"><div class=\"n2-ss-section-main-content n2-ss-layer-with-background n2-ss-layer-content n2-ow n-uc-GTpaFzaK3zUa-inner\"><div class=\"n2-ss-layer n2-ow n-uc-98sR132ZfHO5\" data-pm=\"absolute\" data-responsiveposition=\"1\" data-desktopportraitleft=\"0\" data-desktopportraittop=\"279\" data-responsivesize=\"1\" data-desktopportraitwidth=\"1160\" data-desktopportraitheight=\"auto\" data-desktopportraitalign=\"center\" data-desktopportraitvalign=\"middle\" data-parentid=\"\" data-desktopportraitparentalign=\"center\" data-desktopportraitparentvalign=\"middle\" data-sstype=\"layer\"><div class=\"n2-ss-item-content n2-ss-text n2-ow-all\"><div class=\"\"><p class=\"n2-font-1b3ce0afdba25542030fc01b9e36c571-paragraph   \">November 2023<\/p>\n<\/div><\/div><\/div><\/div><\/div><\/div><\/div><\/div><div data-slide-duration=\"0\" data-id=\"11\" data-slide-public-id=\"4\" data-title=\"November 2022\" class=\"n2-ss-slide n2-ow  n2-ss-slide-11\"><div role=\"note\" class=\"n2-ss-slide--focus\" tabindex=\"-1\">November 2022<\/div><div class=\"n2-ss-layers-container n2-ss-slide-limiter n2-ow\"><div class=\"n2-ss-layer n2-ow n-uc-GLVq5x1ydSLJ\" data-sstype=\"slide\" data-pm=\"default\"><div class=\"n2-ss-layer n2-ow n-uc-MbtfWjG3hFoL\" data-pm=\"default\" data-sstype=\"content\" data-hasbackground=\"0\"><div class=\"n2-ss-section-main-content n2-ss-layer-with-background n2-ss-layer-content n2-ow n-uc-MbtfWjG3hFoL-inner\"><div class=\"n2-ss-layer n2-ow n-uc-tXScgFtmJkSp\" data-pm=\"normal\" data-sstype=\"layer\"><div id=\"n2-ss-3item4\" class=\"n2-font-745e90fc2310c85013da2bf7c9fd0a33-hover   n2-ss-item-content n2-ss-text n2-ow\" style=\"display:block;\">November 2022<\/div><\/div><\/div><\/div><\/div><\/div><\/div><div data-slide-duration=\"0\" data-id=\"32\" data-slide-public-id=\"5\" data-title=\"October 2021\" class=\"n2-ss-slide n2-ow  n2-ss-slide-32\"><div role=\"note\" class=\"n2-ss-slide--focus\" tabindex=\"-1\">October 2021<\/div><div class=\"n2-ss-layers-container n2-ss-slide-limiter n2-ow\"><div class=\"n2-ss-layer n2-ow n-uc-D5oodg78Vs6F\" data-sstype=\"slide\" data-pm=\"default\"><div class=\"n2-ss-layer n2-ow n-uc-Rs6rElZdwWRH\" data-pm=\"default\" data-sstype=\"content\" data-hasbackground=\"0\"><div class=\"n2-ss-section-main-content n2-ss-layer-with-background n2-ss-layer-content n2-ow n-uc-Rs6rElZdwWRH-inner\"><div class=\"n2-ss-layer n2-ow n-uc-fcAc84n9nxJ1\" data-pm=\"normal\" data-sstype=\"layer\"><div id=\"n2-ss-3item5\" class=\"n2-font-745e90fc2310c85013da2bf7c9fd0a33-hover   n2-ss-item-content n2-ss-text n2-ow\" style=\"display:block;\">November 2021<\/div><\/div><\/div><\/div><\/div><\/div><\/div><div data-slide-duration=\"0\" data-id=\"12\" data-slide-public-id=\"6\" data-title=\"January 2020\" class=\"n2-ss-slide n2-ow  n2-ss-slide-12\"><div role=\"note\" class=\"n2-ss-slide--focus\" tabindex=\"-1\">January 2020<\/div><div class=\"n2-ss-layers-container n2-ss-slide-limiter n2-ow\"><div class=\"n2-ss-layer n2-ow n-uc-rD4n8o26w6IT\" data-sstype=\"slide\" data-pm=\"default\"><div class=\"n2-ss-layer n2-ow n-uc-z0CEbj3RFXLf\" data-pm=\"default\" data-sstype=\"content\" data-hasbackground=\"0\"><div class=\"n2-ss-section-main-content n2-ss-layer-with-background n2-ss-layer-content n2-ow n-uc-z0CEbj3RFXLf-inner\"><div class=\"n2-ss-layer n2-ow n-uc-qfGFz0Ahz5Bz\" data-pm=\"normal\" data-sstype=\"layer\"><div id=\"n2-ss-3item6\" class=\"n2-font-577e3e94d392c80545fffaf7623e9404-hover   n2-ss-item-content n2-ss-text n2-ow\" style=\"display:block;\">January 2020<\/div><\/div><\/div><\/div><\/div><\/div><\/div><div data-slide-duration=\"0\" data-id=\"14\" data-slide-public-id=\"7\" data-title=\"November 2018\" class=\"n2-ss-slide n2-ow  n2-ss-slide-14\"><div role=\"note\" class=\"n2-ss-slide--focus\" tabindex=\"-1\">November 2018<\/div><div class=\"n2-ss-layers-container n2-ss-slide-limiter n2-ow\"><div class=\"n2-ss-layer n2-ow n-uc-mFP9F1ca7nGA\" data-sstype=\"slide\" data-pm=\"default\"><div class=\"n2-ss-layer n2-ow n-uc-KoS4brpXU9v7\" data-pm=\"default\" data-sstype=\"content\" data-hasbackground=\"0\"><div class=\"n2-ss-section-main-content n2-ss-layer-with-background n2-ss-layer-content n2-ow n-uc-KoS4brpXU9v7-inner\"><div class=\"n2-ss-layer n2-ow n-uc-X6CgogzUB9hg\" data-pm=\"normal\" data-sstype=\"layer\"><div id=\"n2-ss-3item7\" class=\"n2-font-577e3e94d392c80545fffaf7623e9404-hover   n2-ss-item-content n2-ss-text n2-ow\" style=\"display:block;\">November 2018<\/div><\/div><\/div><\/div><\/div><\/div><\/div><div data-slide-duration=\"0\" data-id=\"15\" data-slide-public-id=\"8\" data-title=\"October 2017\" class=\"n2-ss-slide n2-ow  n2-ss-slide-15\"><div role=\"note\" class=\"n2-ss-slide--focus\" tabindex=\"-1\">October 2017<\/div><div class=\"n2-ss-layers-container n2-ss-slide-limiter n2-ow\"><div class=\"n2-ss-layer n2-ow n-uc-B5SwfTgj9Dy0\" data-sstype=\"slide\" data-pm=\"default\"><div class=\"n2-ss-layer n2-ow n-uc-Efo6yrMgE8dd\" data-pm=\"default\" data-sstype=\"content\" data-hasbackground=\"0\"><div class=\"n2-ss-section-main-content n2-ss-layer-with-background n2-ss-layer-content n2-ow n-uc-Efo6yrMgE8dd-inner\"><div class=\"n2-ss-layer n2-ow n-uc-EVFMkYv9fPwh\" data-pm=\"normal\" data-sstype=\"layer\"><div id=\"n2-ss-3item8\" class=\"n2-font-577e3e94d392c80545fffaf7623e9404-hover   n2-ss-item-content n2-ss-text n2-ow\" style=\"display:block;\">October 2017<\/div><\/div><\/div><\/div><\/div><\/div><\/div><div data-slide-duration=\"0\" data-id=\"16\" data-slide-public-id=\"9\" data-title=\"January 2017\" class=\"n2-ss-slide n2-ow  n2-ss-slide-16\"><div role=\"note\" class=\"n2-ss-slide--focus\" tabindex=\"-1\">January 2017<\/div><div class=\"n2-ss-layers-container n2-ss-slide-limiter n2-ow\"><div class=\"n2-ss-layer n2-ow n-uc-kDIBYwdhBU42\" data-sstype=\"slide\" data-pm=\"default\"><div class=\"n2-ss-layer n2-ow n-uc-tEpufvRj1wVE\" data-pm=\"default\" data-sstype=\"content\" data-hasbackground=\"0\"><div class=\"n2-ss-section-main-content n2-ss-layer-with-background n2-ss-layer-content n2-ow n-uc-tEpufvRj1wVE-inner\"><div class=\"n2-ss-layer n2-ow n-uc-Sa1yU3giYq1Z\" data-pm=\"normal\" data-sstype=\"layer\"><div id=\"n2-ss-3item9\" class=\"n2-font-577e3e94d392c80545fffaf7623e9404-hover   n2-ss-item-content n2-ss-text n2-ow\" style=\"display:block;\">January 2017<\/div><\/div><\/div><\/div><\/div><\/div><\/div>                    <\/div>\n\n                                    <\/div>\n            <\/div>\n        <\/div>\n        <div class=\"n2-ss-slider-controls n2-ss-slider-controls-absolute-left-center\"><div style=\"--widget-offset:15px;\" class=\"n2-ss-widget nextend-arrow n2-ow-all nextend-arrow-previous  nextend-arrow-animated-fade\" id=\"n2-ss-3-arrow-previous\" role=\"button\" aria-label=\"previous arrow\" tabindex=\"0\"><img decoding=\"async\" loading=\"lazy\" width=\"32\" height=\"32\" class=\"n2-arrow-normal-img skip-lazy\" data-skip-lazy=\"1\" src=\"data:image\/svg+xml;base64,PHN2ZyB3aWR0aD0iMzIiIGhlaWdodD0iMzIiIHZpZXdCb3g9IjAgMCAzMiAzMiIgeG1sbnM9Imh0dHA6Ly93d3cudzMub3JnLzIwMDAvc3ZnIj4KICAgIDxwYXRoIGQ9Ik0xMS40MzMgMTUuOTkyTDIyLjY5IDUuNzEyYy4zOTMtLjM5LjM5My0xLjAzIDAtMS40Mi0uMzkzLS4zOS0xLjAzLS4zOS0xLjQyMyAwbC0xMS45OCAxMC45NGMtLjIxLjIxLS4zLjQ5LS4yODUuNzYtLjAxNS4yOC4wNzUuNTYuMjg0Ljc3bDExLjk4IDEwLjk0Yy4zOTMuMzkgMS4wMy4zOSAxLjQyNCAwIC4zOTMtLjQuMzkzLTEuMDMgMC0xLjQybC0xMS4yNTctMTAuMjkiCiAgICAgICAgICBmaWxsPSIjZmZmZmZmIiBvcGFjaXR5PSIwLjgiIGZpbGwtcnVsZT0iZXZlbm9kZCIvPgo8L3N2Zz4=\" alt=\"previous arrow\"><img decoding=\"async\" loading=\"lazy\" width=\"32\" height=\"32\" class=\"n2-arrow-hover-img skip-lazy\" data-skip-lazy=\"1\" src=\"data:image\/svg+xml;base64,PHN2ZyB3aWR0aD0iMzIiIGhlaWdodD0iMzIiIHZpZXdCb3g9IjAgMCAzMiAzMiIgeG1sbnM9Imh0dHA6Ly93d3cudzMub3JnLzIwMDAvc3ZnIj4KICAgIDxwYXRoIGQ9Ik0xMS40MzMgMTUuOTkyTDIyLjY5IDUuNzEyYy4zOTMtLjM5LjM5My0xLjAzIDAtMS40Mi0uMzkzLS4zOS0xLjAzLS4zOS0xLjQyMyAwbC0xMS45OCAxMC45NGMtLjIxLjIxLS4zLjQ5LS4yODUuNzYtLjAxNS4yOC4wNzUuNTYuMjg0Ljc3bDExLjk4IDEwLjk0Yy4zOTMuMzkgMS4wMy4zOSAxLjQyNCAwIC4zOTMtLjQuMzkzLTEuMDMgMC0xLjQybC0xMS4yNTctMTAuMjkiCiAgICAgICAgICBmaWxsPSIjZmZmZmZmIiBvcGFjaXR5PSIxIiBmaWxsLXJ1bGU9ImV2ZW5vZGQiLz4KPC9zdmc+\" alt=\"previous arrow\"><\/div><\/div><div class=\"n2-ss-slider-controls n2-ss-slider-controls-absolute-right-center\"><div style=\"--widget-offset:15px;\" class=\"n2-ss-widget nextend-arrow n2-ow-all nextend-arrow-next  nextend-arrow-animated-fade\" id=\"n2-ss-3-arrow-next\" role=\"button\" aria-label=\"next arrow\" tabindex=\"0\"><img decoding=\"async\" loading=\"lazy\" width=\"32\" height=\"32\" class=\"n2-arrow-normal-img skip-lazy\" data-skip-lazy=\"1\" src=\"data:image\/svg+xml;base64,PHN2ZyB3aWR0aD0iMzIiIGhlaWdodD0iMzIiIHZpZXdCb3g9IjAgMCAzMiAzMiIgeG1sbnM9Imh0dHA6Ly93d3cudzMub3JnLzIwMDAvc3ZnIj4KICAgIDxwYXRoIGQ9Ik0xMC43MjIgNC4yOTNjLS4zOTQtLjM5LTEuMDMyLS4zOS0xLjQyNyAwLS4zOTMuMzktLjM5MyAxLjAzIDAgMS40MmwxMS4yODMgMTAuMjgtMTEuMjgzIDEwLjI5Yy0uMzkzLjM5LS4zOTMgMS4wMiAwIDEuNDIuMzk1LjM5IDEuMDMzLjM5IDEuNDI3IDBsMTIuMDA3LTEwLjk0Yy4yMS0uMjEuMy0uNDkuMjg0LS43Ny4wMTQtLjI3LS4wNzYtLjU1LS4yODYtLjc2TDEwLjcyIDQuMjkzeiIKICAgICAgICAgIGZpbGw9IiNmZmZmZmYiIG9wYWNpdHk9IjAuOCIgZmlsbC1ydWxlPSJldmVub2RkIi8+Cjwvc3ZnPg==\" alt=\"next arrow\"><img decoding=\"async\" loading=\"lazy\" width=\"32\" height=\"32\" class=\"n2-arrow-hover-img skip-lazy\" data-skip-lazy=\"1\" src=\"data:image\/svg+xml;base64,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\" alt=\"next arrow\"><\/div><\/div><div class=\"n2-ss-slider-controls n2-ss-slider-controls-absolute-center-bottom\"><div style=\"--widget-offset:10px;\" class=\"n2-ss-widget n2-ss-control-bullet n2-ow-all n2-ss-control-bullet-horizontal\"><div class=\" nextend-bullet-bar n2-bar-justify-content-center\"><div class=\"n2-bullet n2-style-13586a9834f840c6e3b0e8ac4aa4b69c-dot \" style=\"visibility:hidden;\"><\/div><\/div><\/div><\/div><\/div><div class=\"n2-ss-slider-controls n2-ss-slider-controls-below\"><div class=\"n2-ss-widget nextend-shadow n2-ow-all\"><img decoding=\"async\" width=\"1120\" height=\"50\" style=\"display: block; width:100%;max-width:none;\" class=\"nextend-shadow-image skip-lazy\" loading=\"lazy\" data-skip-lazy=\"1\" src=\"https:\/\/blumberger.net\/wp-content\/plugins\/smart-slider-3\/Public\/SmartSlider3\/Widget\/Shadow\/ShadowImage\/Assets\/shadow\/dark.png\" alt=\"Shadow\"><\/div><\/div><\/div><\/div><ss3-loader><\/ss3-loader><\/div><\/div><div class=\"n2_clear\"><\/div><\/div>\n\n\n<h2 class=\"wp-block-heading\">Former Postdoctoral Research Fellows<\/h2>\n\n\n\n<ul>\n<li>Dr Philipp Schienbein, Postdoctoral Fellow, Ruhr-Universit\u00e4t Bochum, Germany<\/li>\n\n\n\n<li>Dr Roohollah (Masih) Hafizi, Postdoctoral Fellow, University of Southampton, UK<\/li>\n\n\n\n<li>Dr Ljiljana Stojanovic, Research Fellow, STFC, UKRI, UK<\/li>\n\n\n\n<li>Dr Xiaojing Wu, Postdoctoral Fellow, ENS Lyon, France<\/li>\n\n\n\n<li>Prof Wei-Tao Peng, Tunghai University, Taichung City, Taiwan<\/li>\n\n\n\n<li>Dr Samuele Giannini, Group Leader, University of Pisa, Italy<\/li>\n\n\n\n<li>Dr Orestis Ziogos, Programmer, Nokia, Greece<\/li>\n\n\n\n<li>Dr Xiuyun Jiang, Postdoctoral Fellow, Institute of Physics, Chinese Academy of Sciences, Beijing, China<\/li>\n\n\n\n<li>Prof Zdenek Futera, University of South Bohemia, Cech Republic <\/li>\n\n\n\n<li>Dr David Dellangelo, Postdoctoral Fellow, USA<\/li>\n\n\n\n<li>Prof Soumya Ghosh, Tata Institute for Fundamental Science, Hyderabad, India<\/li>\n\n\n\n<li>Prof Antoine Carof, Universite de Lorraine, Nancy, France <\/li>\n\n\n\n<li>Prof Ehesan Ali, Institute of Nanoscience and Technology, Mohali, India<\/li>\n\n\n\n<li>Prof Adam Kubas, Polish Academy of Sciences, Warsaw, Poland<\/li>\n\n\n\n<li>Prof Harald Oberhofer, University of Bayreuth, Germany<\/li>\n<\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">Former PhD students<\/h2>\n\n\n\n<ul>\n<li>Dr Jan Elsner, Postdoctoral Fellow, Ruhr-Universit\u00e4t Bochum, Germany<\/li>\n\n\n\n<li>Dr Chris Ahart, Postdoctoral Fellow, Westlake University, China<\/li>\n\n\n\n<li>Dr Matt Ellis, Programmer, FairXchange, UK<\/li>\n\n\n\n<li>Dr Samuele Giannini, Group Leader, University of Pisa, Italy<\/li>\n\n\n\n<li>Dr Patrick Gutlein, TUM, Germany<\/li>\n\n\n\n<li>Dr Xiuyun Jiang, Postdoctoral Fellow, Institute of Physics, Chinese Academy of Sciences, Beijing, China<\/li>\n\n\n\n<li>Dr Hui Yang, Postdoctoral Fellow, Imperial College London, UK<\/li>\n\n\n\n<li>Prof Guido Falk von Rudorff, University of Kassel, Germany<\/li>\n\n\n\n<li>Dr Fruzsina Gajdos, Employee, UK Department of Justice<\/li>\n\n\n\n<li>Dr Jacob Spencer, Consultant, UK<\/li>\n\n\n\n<li>Prof Marian Breuer, University of Maastricht, Netherlands<\/li>\n\n\n\n<li>Dr Po-hung Wang, Employee, KOTAI Biotechnologies Inc, Osaka,&nbsp; Japan<\/li>\n\n\n\n<li>Prof Varomyalin Tipmanee, Prince of Songkla University, Department of Molecular Biology and Bioinformatics, Thailand<\/li>\n\n\n\n<li>Dr Martina Mangold, Consultant, Munich<\/li>\n<\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">Past and present Master students<\/h2>\n\n\n\n<ul>\n<li>Callum O&#8217;Neill, University College London, UK<\/li>\n\n\n\n<li>Ke Wang, University College London, UK<\/li>\n\n\n\n<li>Tyler Li, University College London, UK<\/li>\n\n\n\n<li>Itsaso Blanco, University College London, UK<\/li>\n\n\n\n<li>Kevin Lively, University College London, UK<\/li>\n\n\n\n<li>Zak Zheng, University College London, UK<\/li>\n\n\n\n<li>Oliver Gittus, University College London, UK<\/li>\n\n\n\n<li>Rasmus Jakobsen, University College London, UK<\/li>\n\n\n\n<li>Karina Chan, University College London, UK<\/li>\n\n\n\n<li>Bastian Burger, TU Munich, Germany<\/li>\n\n\n\n<li>Siim Valner, University College London, UK<\/li>\n\n\n\n<li>Felix Hoffmann, Ruhr-Universitaet Bochum, Germany<\/li>\n\n\n\n<li>Dr Po-hung Wang, University of Cambridge, UK<\/li>\n\n\n\n<li>Jamie Sage, University College London, UK<\/li>\n\n\n\n<li>Marco Montefiori, University of Milan-Bicocca, Italy<\/li>\n\n\n\n<li>William Ashworth, University College London, UK<\/li>\n\n\n\n<li>Leslie Rolland, Ecole Normale Superieure Paris, France<\/li>\n<\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">Past and present Visitors<\/h2>\n\n\n\n<p><\/p>\n\n\n\n<ul>\n<li>Sven Geller, University of Cologne, Germany<\/li>\n\n\n\n<li>Peter Ng, University of Cambridge, UK<\/li>\n\n\n\n<li>Nora Gildemeister, University of Cologne, Germany<\/li>\n\n\n\n<li>Daniel Holub, Karlsruhe Institute of Technology (KIT), Germany<\/li>\n\n\n\n<li>Peter Cooke<\/li>\n\n\n\n<li>Ms Laura Scalfi,&nbsp;Ecole Normale Superieure Paris, France<\/li>\n\n\n\n<li>Mr Benjamin Rosseau, Duke University, USA<\/li>\n\n\n\n<li>Dr Diana Yepes, Universidad Andres Bello, Santiago de Chile<\/li>\n\n\n\n<li>Dr Charles Goehry, University of Tarragona, Spain<\/li>\n\n\n\n<li>Dr Carlo Bortolotti, University of Modena, Italy<\/li>\n\n\n\n<li>Mr Yukio Kaneda, Osaka University, Japan<\/li>\n\n\n\n<li>Dr Pablo Jaque, Universidad Andres Bello, Santiago de Chile<\/li>\n\n\n\n<li>Dr Robert Seidel, Helmholtz-Zentrum Berlin, Germany<\/li>\n\n\n\n<li>Dr Jan Moens, Free University of Brussels, Belgium<\/li>\n\n\n\n<li>Bruno Falcone, University of Cambridge, UK<\/li>\n\n\n\n<li>Dr Mina Park, Pohang University of Science and Technology, South Korea<\/li>\n<\/ul>\n\n\n\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Prof Dr Jochen BlumbergerGroup Leader Curriculum vitaej.blumberger@ucl.ac.uk Former Postdoctoral Research Fellows Former PhD students Past and present Master students Past and present Visitors<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"page-templates\/full-width.php","meta":[],"_links":{"self":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/183"}],"collection":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/comments?post=183"}],"version-history":[{"count":93,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/183\/revisions"}],"predecessor-version":[{"id":3027,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/183\/revisions\/3027"}],"wp:attachment":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/media?parent=183"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}},{"id":156,"date":"2015-04-24T16:03:40","date_gmt":"2015-04-24T16:03:40","guid":{"rendered":"http:\/\/blumberger.net\/?page_id=156"},"modified":"2015-05-07T10:49:25","modified_gmt":"2015-05-07T10:49:25","slug":"bibfile","status":"publish","type":"page","link":"https:\/\/blumberger.net\/bibfile\/","title":{"rendered":"BIBFILE"},"content":{"rendered":"","protected":true},"excerpt":{"rendered":"","protected":true},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":[],"_links":{"self":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/156"}],"collection":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/comments?post=156"}],"version-history":[{"count":5,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/156\/revisions"}],"predecessor-version":[{"id":252,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/156\/revisions\/252"}],"wp:attachment":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/media?parent=156"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}},{"id":134,"date":"2015-04-24T05:57:46","date_gmt":"2015-04-24T05:57:46","guid":{"rendered":"http:\/\/blumberger.net\/?page_id=134"},"modified":"2015-04-24T05:57:46","modified_gmt":"2015-04-24T05:57:46","slug":"news","status":"publish","type":"page","link":"https:\/\/blumberger.net\/news\/","title":{"rendered":"News"},"content":{"rendered":"","protected":false},"excerpt":{"rendered":"","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":[],"_links":{"self":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/134"}],"collection":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/comments?post=134"}],"version-history":[{"count":1,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/134\/revisions"}],"predecessor-version":[{"id":135,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/134\/revisions\/135"}],"wp:attachment":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/media?parent=134"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}},{"id":113,"date":"2015-03-29T17:06:41","date_gmt":"2015-03-29T17:06:41","guid":{"rendered":"http:\/\/test.vonrudorff.de\/?page_id=113"},"modified":"2015-04-24T17:54:40","modified_gmt":"2015-04-24T17:54:40","slug":"publications-topic","status":"publish","type":"page","link":"https:\/\/blumberger.net\/publications-topic\/","title":{"rendered":"Publications"},"content":{"rendered":"<p><a href=\"\/publications\">order by year<\/a><\/p>\n<h3 class=\"papercite\">A1. Non-adiabatic molecular dynamics: Methodology<\/h3>\n<ul class=\"papercite_bibliography\">\n<li>           <a href='http:\/\/dx.doi.org\/https:\/\/doi.org\/10.1038\/s41467-025-67722-4' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        F. Ivanovic, S. Giannini, W. -T. Peng, and J. Blumberger, &#8220;Transiently Delocalised Hybrid Quantum States are Gateways for Efficient Exciton Dissociation at Organic Donor-Acceptor Interfaces,&#8221; <span style=\"font-style: italic\">Nat. Commun.<\/span>, 2025. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_6\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_6_block\">\n<pre><code class=\"tex bibtex\">@article{Ivanovic25,\nauthor = {Ivanovic, F. and Giannini, S. and Peng, W.-T. and Blumberger, J.},\ntitle = {{Transiently Delocalised Hybrid Quantum States are Gateways for Efficient Exciton Dissociation at Organic Donor-Acceptor Interfaces}},\njournal = {{Nat. Commun.}},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2025},\ntype = {Journal Article},\ndoi = {https:\/\/doi.org\/10.1038\/s41467-025-67722-4}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/https:\/\/doi.org\/10.1021\/acs.jctc.5c01753' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        S. Giannini, L. Stojanovic, M. Ellis, G. F. Rudorff, and J. Blumberger, &#8220;Efficient Calculation of Electrostatic Energies for Large-Scale Non-adiabatic Molecular Dynamics in a Site Basis,&#8221; <span style=\"font-style: italic\">J. Chem. Theor. Comput.<\/span>, vol. 22, pp. 151-165, 2025. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_7\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_7_block\">\n<pre><code class=\"tex bibtex\">@article{Giannini25,\nauthor = {Giannini, S. and Stojanovic, L. and Ellis, M. and Rudorff, G. F. and Blumberger, J.},\ntitle = {{Efficient Calculation of Electrostatic Energies for Large-Scale Non-adiabatic Molecular\nDynamics in a Site Basis}},\njournal = {{J. Chem. Theor. Comput.}},\nvolume = {22},\npages = {151-165},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2025},\ntype = {Journal Article},\ndoi = {https:\/\/doi.org\/10.1021\/acs.jctc.5c01753}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/https:\/\/doi.org\/10.1063\/5.0274363' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        A. Dines and J. Blumberger, &#8220;Thermal Equilibrium in Coupled Trajectory Mixed Quantum-Classical Dynamics,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 163, p. 44116, 2025. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_10\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_10_block\">\n<pre><code class=\"tex bibtex\">@article{Dines25,\nauthor = {Dines, A. and Blumberger, J. },\ntitle = {{Thermal Equilibrium in Coupled Trajectory Mixed Quantum-Classical Dynamics}},\njournal = {{J. Chem. Phys.}},\nvolume = {163},\npages = {044116},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2025},\ntype = {Journal Article},\ndoi = {https:\/\/doi.org\/10.1063\/5.0274363}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1126\/sciadv.adr1758' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Elsner, Y. Xu, E. D. Goldberg, F. Ivanovic, A. Dines, S. Giannini, H. Sirringhaus, and J. Blumberger, &#8220;Thermoelectric transport in molecular crystals driven by gradients of thermal electronic disorder,&#8221; <span style=\"font-style: italic\">Sci. Adv.<\/span>, vol. 10, p. eadr1758, 2024. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_13\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_13_block\">\n<pre><code class=\"tex bibtex\">@article{Elsner24,\nauthor = {Elsner, J. and Xu, Y. and Goldberg, E. D. and Ivanovic, F. and Dines, A. and\nGiannini, S. and Sirringhaus, H. and Blumberger, J.},\ntitle = {{Thermoelectric transport in molecular crystals driven by gradients of thermal electronic disorder}},\njournal = {{Sci. Adv.}},\nvolume = {10},\npages = {eadr1758},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2024},\ntype = {Journal Article},\ndoi = {10.1126\/sciadv.adr1758}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1063\/5.0183589' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        A. Dines, M. Ellis, and J. Blumberger, &#8220;Stabilised Coupled Trajectory Mixed Quantum Classical Algorithm with Improved Energy Conservation: CTMQC-EDI,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 159, p. 234118, 2023. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_20\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_20_block\">\n<pre><code class=\"tex bibtex\">@article{Dines23,\nauthor = {Dines, A. and Ellis, M. and Blumberger, J. },\ntitle = {{Stabilised Coupled Trajectory Mixed Quantum Classical Algorithm with Improved Energy Conservation: CTMQC-EDI}},\njournal = {{J. Chem. Phys.}},\nvolume = {159},\npages = {234118},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2023},\ntype = {Journal Article},\ndoi = {10.1063\/5.0183589}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpclett.2c01928' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        W. -T. Peng, D. Brey, D. Dell&#8217;Angelo, S. Giannini, I. Burghardt, and J. Blumberger, &#8220;Exciton Dissociation in a Model Organic Interface: Excitonic State-based Surface Hopping versus Multi-Configurational Time-Dependent Hartree,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett.<\/span>, vol. 13, pp. 7105-7112, 2022. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_25\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_25_block\">\n<pre><code class=\"tex bibtex\">@article{Peng22,\nauthor = {Peng, W.-T. and Brey, D. and Dell'Angelo, D. and Giannini, S. and Burghardt, I. and Blumberger, J.},\ntitle = {{Exciton Dissociation in a Model Organic Interface: Excitonic State-based Surface Hopping\nversus Multi-Configurational Time-Dependent Hartree}},\njournal = {{J. Phys. Chem. Lett.}},\nvolume = {13},\npages = {7105-7112},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2022},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpclett.2c01928}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1038\/s41467-022-30308-5' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        S. Giannini, W. -T. Peng, L. Cupellini, D. Padula, A. Carof, and J. Blumberger, &#8220;Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization,&#8221; <span style=\"font-style: italic\">Nat. Commun.<\/span>, vol. 13, p. 2755, 2022. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_28\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_28_block\">\n<pre><code class=\"tex bibtex\">@article{Giannini22nc,\nauthor = {Giannini, S. and Peng, W.-T. and Cupellini, L. and Padula, D. and\nCarof, A. and Blumberger, J.},\ntitle = {{Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization}},\njournal = {{Nat. Commun.}},\nvolume = {13},\npages = {2755},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2022},\ntype = {Journal Article},\ndoi = {10.1038\/s41467-022-30308-5}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1039\/9781839164668-00172' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        S. Giannini, A. Carof, M. Ellis, O. G. Ziogos, and J. Blumberger, &#8220;Chapter 6 from atomic orbitals to nano-scale charge transport with mixed quantum\/classical non-adiabatic dynamics: method, implementation and application,&#8221; in <span style=\"font-style: italic\">Multiscale dynamics simulations: nano and nano-bio systems in complex environments<\/span>, The royal society of chemistry, 2021, pp. 172-202. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_35\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_35_block\">\n<pre><code class=\"tex bibtex\">@InCollection{Giannini21,\nauthor =\"Giannini, Samuele and Carof, Antoine and Ellis, Matthew and Ziogos, Orestis G. and Blumberger, Jochen\",\ntitle =\"Chapter 6 From Atomic Orbitals to Nano-scale Charge Transport with Mixed Quantum\/Classical Non-adiabatic Dynamics:\nMethod, Implementation and Application\",\nbooktitle =\"Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments\",\nyear =\"2021\",\npages =\"172-202\",\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\npublisher =\"The Royal Society of Chemistry\",\nisbn =\"978-1-83916-178-0\",\ndoi =\"10.1039\/9781839164668-00172\",\nurl =\"http:\/\/dx.doi.org\/10.1039\/9781839164668-00172\"\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1002\/adts.202000093' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        S. Giannini, O. G. Ziogos, A. Carof, M. Ellis, and J. Blumberger, &#8220;Flickering polarons extending over ten nanometers mediate charge transport in high-mobility organic crystals [cover article],&#8221; <span style=\"font-style: italic\">Adv. Theory Simul.<\/span>, vol. 3, p. 2000093, 2020. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_43\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_43_block\">\n<pre><code class=\"tex bibtex\">@article{Giannini20,\nauthor = {Giannini, S. and Ziogos, O. G. and Carof, A. and Ellis, M. and Blumberger, J.},\ntitle = {{Flickering polarons extending over ten nanometers mediate\ncharge transport in high-mobility organic crystals [cover article]}},\njournal = {{Adv. Theory Simul.}},\nvolume = {3},\npages = {2000093},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2020},\ntype = {Journal Article},\ndoi = {10.1002\/adts.202000093}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1039\/C9CP04770K' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        A. Carof, S. Giannini, and J. Blumberger, &#8220;How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics &#8211; beyond the hopping\/band paradigm,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys.<\/span>, vol. 21, pp. 26368-26386, 2019. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_48\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_48_block\">\n<pre><code class=\"tex bibtex\">@article{Carof19,\nauthor = {Carof, A. and Giannini, S. and Blumberger, J.},\ntitle = {{How to calculate charge mobility in molecular materials\nfrom surface hopping non-adiabatic molecular dynamics -\nbeyond the hopping\/band paradigm}},\njournal = {{Phys. Chem. Chem. Phys.}},\nvolume = {21},\npages = {26368-26386},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2019},\ntype = {Journal Article},\ndoi = {10.1039\/C9CP04770K}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1039\/C9FD00046A' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        S. Ghosh, S. Giannini, K. Lively, and J. Blumberger, &#8220;Nonadiabatic dynamics with quantum nuclei: Simulating charge transfer with ring polymer surface hopping,&#8221; <span style=\"font-style: italic\">Faraday Discuss.<\/span>, vol. 221, pp. 501-525, 2019. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_54\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_54_block\">\n<pre><code class=\"tex bibtex\">@article{Ghosh19,\nauthor = {Ghosh, S. and Giannini, S. and Lively, K. and Blumberger, J},\ntitle = {{Nonadiabatic dynamics with quantum nuclei: Simulating charge\ntransfer with ring polymer surface hopping}},\njournal = {{Faraday Discuss.}},\nvolume = {221},\npages = {501-525},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2019},\ntype = {Journal Article},\ndoi = {10.1039\/C9FD00046A}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1063\/1.5003820' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        A. Carof, S. Giannini, and J. Blumberger, &#8220;Detailed balance, internal consistency and energy conservation in fragment orbital-based surface hopping,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 147, p. 214113, 2017. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_63\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_63_block\">\n<pre><code class=\"tex bibtex\">@article{Carof17,\nauthor = {Carof, A. and Giannini, S. and Blumberger, J.},\ntitle = {{Detailed balance, internal consistency and energy\nconservation in fragment orbital-based surface hopping}},\njournal = {{J. Chem. Phys.}},\nvolume = {147},\npages = {214113},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2017},\ntype = {Journal Article},\ndoi = {10.1063\/1.5003820}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1039\/C6FD90078J' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        S. C. Althorpe, N. Ananth, G. Angulo, R. D. Astumian, V. Beniwal, J. Blumberger, P. G. Bolhuis, B. Ensing, D. R. Glowacki, S. Habershon, S. Hammes-Schiffer, T. J. H. Hele, N. Makri, D. E. Manolopoulos, L. K. McKemmish, M. T. F. III, W. H. Miller, A. J. Mulholland, T. Nekipelova, E. Pollak, J. O. Richardson, M. Richter, P. R. Chowdhury, D. Shalashilin, and R. Szabla, &#8220;Non-adiabatic reactions: general discussion,&#8221; <span style=\"font-style: italic\">Faraday Discuss.<\/span>, pp. 311-344, 2016. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_74\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_74_block\">\n<pre><code class=\"tex bibtex\">@article{Althorpe16,\nauthor = {Althorpe, S. C. and Ananth, N. and G. Angulo and Astumian, R. D. and Beniwal, V. and J. Blumberger and Bolhuis, P. G. and Ensing, B. and Glowacki, D. R. and Habershon, S. and Hammes-Schiffer, S. and Hele, T. J. H. and N. Makri and Manolopoulos, D. E. and McKemmish, L. K. and III, T. F. Miller and Miller, W. H. and Mulholland, A. J. and Nekipelova, T. and Pollak, E. and Richardson, J. O. and Richter, M. and Chowdhury, P. R. and Shalashilin, D. and Szabla, R.},\ntitle = {{Non-adiabatic reactions: general discussion}},\njournal = {{Faraday Discuss.}},\npages = {311-344},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nDOI = {10.1039\/c6fd90078j},\nyear = {2016},\ntype = {Journal Article},\ndoi = {10.1039\/C6FD90078J}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1039\/C6FD00107F' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Spencer, L. Scalfi, A. Carof, and J. Blumberger, &#8220;Confronting Surface Hopping Molecular Dynamics with Marcus Theory for a molecular donor-acceptor system,&#8221; <span style=\"font-style: italic\">Faraday Discuss.<\/span>, vol. 195, pp. 215-236, 2016. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_75\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_75_block\">\n<pre><code class=\"tex bibtex\">@article{Spencer16faraday,\nauthor = {Spencer, J. and Scalfi, L. and Carof, A. and Blumberger, J.},\ntitle = {{Confronting Surface Hopping Molecular Dynamics\nwith Marcus Theory for a molecular donor-acceptor system}},\njournal = {{Faraday Discuss.}},\nvolume = {195},\npages = {215-236},\nyear = {2016},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\ndoi = {10.1039\/C6FD00107F}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1063\/1.4960144' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Spencer, F. Gajdos, and J. Blumberger, &#8220;FOB-SH: Fragment orbital-based surface hopping for charge carrier transport in organic and biological molecules and materials,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 145, p. 64102, 2016. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_76\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_76_block\">\n<pre><code class=\"tex bibtex\">@article{Spencer16jcp,\nauthor = {Spencer, J. and Gajdos, F. and Blumberger, J.},\ntitle = {{FOB-SH: Fragment orbital-based surface hopping for charge carrier transport in organic and biological molecules and materials}},\njournal = {{J. Chem. Phys.}},\nvolume = {145},\npages = {064102},\nyear = {2016},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\ndoi = {10.1063\/1.4960144}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<\/ul>\n<h3 class=\"papercite\">A2. Non-adiabatic molecular dynamics: Applications<\/h3>\n<ul class=\"papercite_bibliography\">\n<li>                   F. Ivanovic, S. Giannini, W. -T. Peng, and J. Blumberger, &#8220;Exciton dissociation from non-adiabatic molecular dynamics: The role of initial conditions, dimensionality and disorder,&#8221; <span style=\"font-style: italic\">J. Chem. Phys., under review<\/span>, 2026. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_4\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_4_block\">\n<pre><code class=\"tex bibtex\">@article{Ivanovic26,\nauthor = {Ivanovic, F. and Giannini, S. and Peng, W.-T. and Blumberger, J.},\ntitle = {{Exciton dissociation from non-adiabatic molecular dynamics: The role of initial conditions, dimensionality and disorder}},\njournal = {{J. Chem. Phys., under review}},\nvolume = {},\npages = {},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2026},\ntype = {Journal Article},\ndoi = {}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/https:\/\/doi.org\/10.1038\/s41467-025-62830-7' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        R. L. Carey, X. Ren, I. E. Jacobs, J. Elsner, S. Schott, E. D. Goldberg, Z. Wang, J. Blumberger, and H. Sirringhaus, &#8220;Long spin relaxation times of charge carriers in rubrene molecular crystals due to fast transient localization motion,&#8221; <span style=\"font-style: italic\">Nat. Commun.<\/span>, vol. 16, p. 7605, 2025. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_9\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_9_block\">\n<pre><code class=\"tex bibtex\">@article{Carey25,\nauthor = {Carey, R. L. and Ren, X. and Jacobs, I. E. and Elsner, J. and Schott, S. and\nGoldberg, E. D. and Wang, Z. and Blumberger, J. and Sirringhaus, H.},\ntitle = {{Long spin relaxation times of charge carriers in rubrene molecular crystals due to fast transient localization motion}},\njournal = {{Nat. Commun.}},\nvolume = {16},\npages = {7605},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2025},\ntype = {Journal Article},\ndoi = {https:\/\/doi.org\/10.1038\/s41467-025-62830-7}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jctc.4c00605' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        L. Stojanovic, S. Giannini, and J. Blumberger, &#8220;Exciton Transport in the Nonfullerene Acceptor O\u2010IDTBR from Nonadiabatic Molecular Dynamics,&#8221; <span style=\"font-style: italic\">J. Chem. Theor. Comput.<\/span>, vol. 20, pp. 6241-6252, 2024. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_18\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_18_block\">\n<pre><code class=\"tex bibtex\">@article{Stojanovic24jctc,\nauthor = {Stojanovic, L. and Giannini, S. and Blumberger, J.},\ntitle = {{Exciton Transport in the Nonfullerene Acceptor O\u2010IDTBR from Nonadiabatic Molecular Dynamics}},\njournal = {{J. Chem. Theor. Comput.}},\nvolume = {20},\npages = {6241-6252},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2024},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jctc.4c00605}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1103\/PhysRevX.14.021021' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        L. Stojanovic, J. Coker, S. Giannini, G. Londi, J. Yan, G. D\u2019Avino, D. Beljonne, J. Nelson, and J. Blumberger, &#8220;Disorder-induced transition from transient delocalization to charge carrier hopping conduction in the non-fullerene acceptor O-IDTBR,&#8221; <span style=\"font-style: italic\">Phys. Rev. X<\/span>, vol. 14, p. 21021, 2024. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_19\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_19_block\">\n<pre><code class=\"tex bibtex\">@article{Stojanovic24prx,\nauthor = {Stojanovic, L. and Coker, J. and Giannini, S. and Londi, G. and\nYan, J. and D\u2019Avino, G. and Beljonne, D. and Nelson, J. and Blumberger, J.},\ntitle = {{Disorder-induced transition from transient delocalization to charge carrier hopping\nconduction in the non-fullerene acceptor O-IDTBR}},\njournal = {{Phys. Rev. X}},\nvolume = {14},\npages = {021021},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2024},\ntype = {Journal Article},\ndoi = {10.1103\/PhysRevX.14.021021}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1038\/s41563-023-01664-4' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        S. Giannini, L. Di Virgilio, M. Bardini, J. Hausch, J. Geuchies, W. Zheng, M. Volpi, J. Elsner, K. Broch, Y. H. Geerts, F. Schreiber, G. Schweicher, H. Wang, J. Blumberger, M. Bonn, and D. and Beljonne, &#8220;Transiently delocalized states enhance hole mobility in organic molecular semiconductors,&#8221; <span style=\"font-style: italic\">Nat. Mater.<\/span>, vol. 22, pp. 1361-1369, 2023. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_21\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_21_block\">\n<pre><code class=\"tex bibtex\">@article{Giannini23,\nauthor = {Giannini, S. and Di Virgilio, L. and Bardini, M. and\nHausch, J. and Geuchies, J. and Zheng, W. and Volpi, M. and\nElsner, J. and Broch, K. and Geerts, Y. H. and Schreiber, F. and\nSchweicher, G. and Wang, H. and Blumberger, J. and Bonn, M. and\nand Beljonne, D.},\ntitle = {{Transiently delocalized states enhance hole mobility in organic molecular semiconductors}},\njournal = {{Nat. Mater.}},\nvolume = {22},\npages = {1361-1369},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2023},\ntype = {Journal Article},\ndoi = {10.1038\/s41563-023-01664-4}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.accounts.1c00675' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        S. Giannini and J. Blumberger, &#8220;Charge transport in organic semiconductors: the perspective from non-adiabatic molecular dynamics,&#8221; <span style=\"font-style: italic\">Acc. Chem. Res.<\/span>, vol. 55, p. 819\u2013830, 2022. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_30\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_30_block\">\n<pre><code class=\"tex bibtex\">@article{Giannini22acr,\nauthor = {Giannini, S. and Blumberger, J.},\ntitle = {Charge transport in organic semiconductors: The perspective from\nnon-adiabatic molecular dynamics},\njournal = {{Acc. Chem. Res.}},\nvolume = {55},\npages = {819\u2013830},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2022},\ntype = {Journal Article},\ndoi = {10.1021\/acs.accounts.1c00675}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1002\/adma.202104852' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        M. Ellis, H. Yang, S. Giannini, O. G. Ziogos, and J. Blumberger, &#8220;Impact of nanoscale morphology on charge carrier delocalization and mobility in an organic semiconductor,&#8221; <span style=\"font-style: italic\">Adv. Mater.<\/span>, p. 2104852, 2021. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_33\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_33_block\">\n<pre><code class=\"tex bibtex\">@article{Ellis21,\nauthor = {Ellis, M. and Yang, H. and Giannini, S. and Ziogos, O. G. and Blumberger, J.},\ntitle = {{Impact of nanoscale morphology on charge carrier delocalization and\nmobility in an organic semiconductor}},\njournal = {{Adv. Mater.}},\nvolume = {},\npages = {2104852},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2021},\ntype = {Journal Article},\ndoi = {10.1002\/adma.202104852}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1063\/5.0010164' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        O. G. Ziogos, I. Blanco, and J. Blumberger, &#8220;Ultrathin porphyrin and tetra-indole covalent organic frameworks for organic electronics applications,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 153, p. 44702, 2020. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_42\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_42_block\">\n<pre><code class=\"tex bibtex\">@article{Ziogos20,\nauthor = {Ziogos, O. G. and Blanco, I and Blumberger, J.},\ntitle = {{Ultrathin porphyrin and tetra-indole covalent organic frameworks\nfor organic electronics applications}},\njournal = {{J. Chem. Phys.}},\nvolume = {153},\npages = {044702},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2020},\ntype = {Journal Article},\ndoi = {10.1063\/5.0010164}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1039\/C9TC05270D' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        O. G. Ziogos, S. Giannini, M. Ellis, and J. Blumberger, &#8220;Identification of high-mobility tetracene derivatives using non-adiabatic molecular dynamics simulation,&#8221; <span style=\"font-style: italic\">J. Mater. Chem. C<\/span>, vol. 8, pp. 1054-1064, 2020. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_47\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_47_block\">\n<pre><code class=\"tex bibtex\">@article{Ziogos20,\nauthor = {Ziogos, O. G. and Giannini, S. and Ellis, M. and Blumberger, J.},\ntitle = {{Identification of high-mobility tetracene derivatives using\nnon-adiabatic molecular dynamics simulation}},\njournal = {{J. Mater. Chem. C}},\nvolume = {8},\npages = {1054-1064},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2020},\ntype = {Journal Article},\ndoi = {10.1039\/C9TC05270D}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1038\/s41467-019-11775-9' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        S. Giannini, A. Carof, M. Ellis, H. Yang, O. G. Ziogos, S. Ghosh, and J. Blumberger, &#8220;Quantum localization and delocalization of charge carriers in organic semiconducting crystals,&#8221; <span style=\"font-style: italic\">Nat. Commun.<\/span>, vol. 10, p. 3843, 2019. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_50\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_50_block\">\n<pre><code class=\"tex bibtex\">@article{Giannini19,\nauthor = {Giannini, S. and Carof, A. and Ellis, M. and Yang, H. and\nZiogos, O. G. and Ghosh, S. and Blumberger, J.},\ntitle = {{Quantum localization and delocalization of charge\ncarriers in organic semiconducting crystals}},\njournal = {{Nat. Commun.}},\nvolume = {10},\npages = {3843},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2019},\ntype = {Journal Article},\ndoi = {10.1038\/s41467-019-11775-9}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>                   S. Giannini, A. Carof, M. Ellis, H. Yang, O. G. Ziogos, S. Ghosh, and J. Blumberger, &#8220;Correction to &#8220;Quantum localization and delocalization of charge carriers in organic semiconducting crystals&#8221;,&#8221; <span style=\"font-style: italic\">Nat. Commun.<\/span>, 2019. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_51\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_51_block\">\n<pre><code class=\"tex bibtex\">@article{Giannini19corr,\nauthor = {Giannini, S. and Carof, A. and Ellis, M. and Yang, H. and\nZiogos, O. G. and Ghosh, S. and Blumberger, J.},\ntitle = {{Correction to ``Quantum localization and delocalization of charge\ncarriers in organic semiconducting crystals\"}},\njournal = {{Nat. Commun.}},\nvolume = {},\npages = {},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2019},\ntype = {Journal Article},\ndoi = {}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpclett.8b01112' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        S. Giannini, A. Carof, and J. Blumberger, &#8220;Crossover from hopping to band-like charge transport in an organic semiconductor model: Atomistic non-adiabatic molecular dynamics simulation ,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett<\/span>, vol. 9, pp. 3116-3123, 2018. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_62\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_62_block\">\n<pre><code class=\"tex bibtex\">@article{Giannini18,\nauthor = {Giannini, S. and Carof, A. and Blumberger, J.},\ntitle = {{Crossover from hopping to band-like charge transport in an\norganic semiconductor model: Atomistic non-adiabatic molecular dynamics simulation }},\njournal = {{J. Phys. Chem. Lett}},\nvolume = {9},\npages = {3116-3123},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2018},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpclett.8b01112}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<\/ul>\n<h3 class=\"papercite\">A3: Machine Learning and Force Fields<\/h3>\n<ul class=\"papercite_bibliography\">\n<li>                   C. S. Ahart, D. Li, J. Blumberger, and S. Liu, &#8220;Polaron Dynamics in TiO$_2$ from Machine Learning Molecular Dynamics,&#8221; <span style=\"font-style: italic\">in preparation<\/span>, 2026. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_2\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_2_block\">\n<pre><code class=\"tex bibtex\">@article{Ahart26,\nauthor = {Ahart, C. S. and Li, D. and Blumberger, J. and Liu, S.},\ntitle = {{Polaron Dynamics in TiO$_2$ from Machine Learning Molecular Dynamics}},\njournal = {{in preparation}},\nvolume = {},\npages = {},\nkeywords = {A3: Machine Learning and Force Fields},\nyear = {2026},\ntype = {Journal Article},\ndoi = {}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/https:\/\/doi.org\/10.1021\/acs.jpcb.5c07449' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        K. Joll, P. Schienbein, K. M. Rosso, and J. Blumberger, &#8220;Transition from vehicular to structural ionic transport in electrified alkali aqueous solutions,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. B<\/span>, 2026. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_5\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_5_block\">\n<pre><code class=\"tex bibtex\">@article{Joll26,\nauthor = {Joll, K. and Schienbein, P. and Rosso, K. M. and Blumberger, J.},\ntitle = {{Transition from vehicular to structural ionic transport in electrified alkali aqueous solutions}},\njournal = {{J. Phys. Chem. B}},\nvolume = {},\npages = {},\nkeywords = {A3: Machine Learning and Force Fields},\nyear = {2026},\ntype = {Journal Article},\ndoi = {https:\/\/doi.org\/10.1021\/acs.jpcb.5c07449}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpclett.4c03252' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        K. Joll, P. Schienbein, K. M. Rosso, and J. Blumberger, &#8220;Mechanism of Fe(II) chemisorption on hematite(001) revealed by reactive neural network potential molecular dynamics,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett.<\/span>, vol. 16, pp. 848-856, 2025. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_11\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_11_block\">\n<pre><code class=\"tex bibtex\">@article{Joll25jpcl,\nauthor = {Joll, K. and Schienbein, P. and Rosso, K. M. and Blumberger, J.},\ntitle = {{Mechanism of Fe(II) chemisorption on hematite(001) revealed by reactive neural network potential molecular dynamics}},\njournal = {{J. Phys. Chem. Lett.}},\nvolume = {16},\npages = {848-856},\nkeywords = {A3: Machine Learning and Force Fields},\nyear = {2025},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpclett.4c03252}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1002\/cphc.202400490' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        P. Schienbein and J. Blumberger, &#8220;Data-efficient active learning of ab-initio thermodynamic integration: acidity constants of BiVO4\/liquid water,&#8221; <span style=\"font-style: italic\">ChemPhysChem<\/span>, vol. 26, p. e202400490, 2025. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_12\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_12_block\">\n<pre><code class=\"tex bibtex\">@article{Schienbein25,\nauthor = {Schienbein, P. and Blumberger, J.},\ntitle = {{Data-efficient active learning of ab-initio thermodynamic integration: acidity constants of BiVO4\/liquid water}},\njournal = {{ChemPhysChem}},\nvolume = {26},\npages = {e202400490},\nkeywords = {A3: Machine Learning and Force Fields},\nyear = {2025},\ntype = {Journal Article},\ndoi = {10.1002\/cphc.202400490}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1038\/s41467-024-52491-3' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        K. Joll, P. Schienbein, K. M. Rosso, and J. Blumberger, &#8220;Machine learning the electric field response of condensed phase systems using perturbed neural network potentials,&#8221; <span style=\"font-style: italic\">Nat. Commun.<\/span>, vol. 15, p. 8192, 2024. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_14\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_14_block\">\n<pre><code class=\"tex bibtex\">@article{Joll24,\nauthor = {Joll, K. and Schienbein, P. and Rosso, K. M. and Blumberger, J.},\ntitle = {{Machine learning the electric field response of condensed phase systems using perturbed neural network potentials}},\njournal = {{Nat. Commun.}},\nvolume = {15},\npages = {8192},\nkeywords = {A3: Machine Learning and Force Fields},\nyear = {2024},\ntype = {Journal Article},\ndoi = {10.1038\/s41467-024-52491-3}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jctc.0c00151' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        P. G\u00fctlein, J. Blumberger, and H. Oberhofer, &#8220;An iterative fragment scheme for the ACKS2 electronic polarization model: Application to molecular dimers and chains,&#8221; <span style=\"font-style: italic\">J. Chem. Theor. Comput.<\/span>, vol. 16, pp. 5723-5735, 2020. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_41\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_41_block\">\n<pre><code class=\"tex bibtex\">@article{Gutlein20,\nauthor = {G\\\"utlein, P. and Blumberger, J. and Oberhofer, H.},\ntitle = {{An iterative fragment scheme for the ACKS2 electronic polarization model:\nApplication to molecular dimers and chains}},\njournal = {{J. Chem. Theor. Comput.}},\nvolume = {16},\npages = {5723-5735},\nkeywords = {A3: Machine Learning and Force Fields},\nyear = {2020},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jctc.0c00151}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jctc.9b00415' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        P. G\u00fctlein, L. Lang, K. Reuter, J. Blumberger, and H. Oberhofer, &#8220;Towards first-principles-level polarization energies in force fields: A Gaussian basis for the atom-condensed Kohn-Sham method,&#8221; <span style=\"font-style: italic\">J. Chem. Theor. Comput.<\/span>, vol. 15, pp. 4516-4525, 2019. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_52\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_52_block\">\n<pre><code class=\"tex bibtex\">@article{Gutlein19,\nauthor = {G\\\"utlein, P. and Lang, L. and Reuter, K. and Blumberger, J. and\nOberhofer, H.},\ntitle = {{Towards first-principles-level polarization energies\nin force fields: A Gaussian basis for the atom-condensed\nKohn-Sham method}},\njournal = {{J. Chem. Theor. Comput.}},\nvolume = {15},\npages = {4516-4525},\nkeywords = {A3: Machine Learning and Force Fields},\nyear = {2019},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jctc.9b00415}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jctc.8b00992' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        Z. Futera and J. Blumberger, &#8220;Adsorption of amino acids on gold: assessing the accuracy of the GolP-CHARMM forcefield and parametrization of Au-S bonds,&#8221; <span style=\"font-style: italic\">J. Chem. Theory Comput.<\/span>, vol. 15, pp. 613-624, 2018. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_57\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_57_block\">\n<pre><code class=\"tex bibtex\">@article{Futera18,\nauthor = {Futera, Z. and Blumberger, J.},\ntitle = {{Adsorption of amino acids on gold: assessing the accuracy\nof the GolP-CHARMM forcefield and parametrization of Au-S bonds}},\njournal = {{J. Chem. Theory Comput.}},\nvolume = {15},\npages = {613-624},\nkeywords = {A3: Machine Learning and Force Fields},\nyear = {2018},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jctc.8b00992}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<\/ul>\n<h3 class=\"papercite\">A4. Polaritons<\/h3>\n<ul class=\"papercite_bibliography\">\n<li>                   I. Sokolovskii, J. Blumberger, and G. Groenhof, &#8220;Cavity-modified exciton-exciton annihilation in disordered molecular systems,&#8221; <span style=\"font-style: italic\">in preparation<\/span>, 2026. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_3\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_3_block\">\n<pre><code class=\"tex bibtex\">@article{Sokolovskii26,\nauthor = {Sokolovskii, I. and Blumberger, J. and Groenhof, G.},\ntitle = {{Cavity-modified exciton-exciton annihilation in disordered molecular systems}},\njournal = {{in preparation}},\nvolume = {},\npages = {},\nkeywords = {A4. Polaritons},\nyear = {2026},\ntype = {Journal Article},\ndoi = {}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/https:\/\/doi.org\/10.1063\/5.0301564' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        I. Sokolovskii and J. Blumberger, &#8220;Strong intermolecular coupling protects delocalisation and transport of organic exciton-polaritons against static excitation energy disorder,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 163, p. 234127, 2025. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_8\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_8_block\">\n<pre><code class=\"tex bibtex\">@article{Sokolovskii25,\nauthor = {Sokolovskii, I. and Blumberger, J.},\ntitle = {{Strong intermolecular coupling protects delocalisation and transport of\norganic exciton-polaritons against static excitation energy disorder}},\njournal = {{J. Chem. Phys.}},\nvolume = {163},\npages = {234127},\nkeywords = {A4. Polaritons},\nyear = {2025},\ntype = {Journal Article},\ndoi = {https:\/\/doi.org\/10.1063\/5.0301564}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<\/ul>\n<h3 class=\"papercite\">B1. Electron Transfer: Methodology<\/h3>\n<ul class=\"papercite_bibliography\">\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jctc.3c00184' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        R. Hafizi, J. Elsner, and J. Blumberger, &#8220;Ultrafast Electronic Coupling Estimators: Neural Networks vs Physics-based Approaches,&#8221; <span style=\"font-style: italic\">J. Chem. Theor. Comput.<\/span>, vol. 19, pp. 4232-4242, 2023. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_22\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_22_block\">\n<pre><code class=\"tex bibtex\">@article{Hafizi23,\nauthor = {Hafizi, R. and Elsner, J. and Blumberger, J.},\ntitle = {{Ultrafast Electronic Coupling Estimators: Neural Networks vs Physics-based Approaches}},\njournal = {{J. Chem. Theor. Comput.}},\nvolume = {19},\npages = {4232-4242},\nkeywords = {B1. Electron Transfer: Methodology},\nyear = {2023},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jctc.3c00184}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jctc.2c00284' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        C. S. Ahart, K. M. Rosso, and J. Blumberger, &#8220;Implementation and validation of constrained density functional theory forces in the CP2K package,&#8221; <span style=\"font-style: italic\">J. Chem. Theor. Comput.<\/span>, vol. 18, pp. 4438-4446, 2022. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_27\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_27_block\">\n<pre><code class=\"tex bibtex\">@article{Ahart22jctc,\nauthor = {Ahart, C. S. and Rosso, K. M. and Blumberger, J.},\ntitle = {{Implementation and validation of constrained density functional theory\nforces in the CP2K package}},\njournal = {{J. Chem. Theor. Comput.}},\nvolume = {18},\npages = {4438-4446},\nkeywords = {B1. Electron Transfer: Methodology},\nyear = {2022},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jctc.2c00284}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1063\/5.0076555' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        O. G. Ziogos and J. Blumberger, &#8220;Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules. II,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 155, p. 244110, 2021. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_31\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_31_block\">\n<pre><code class=\"tex bibtex\">@article{Ziogos21jcp2,\nauthor = {Ziogos, O. G. and Blumberger, J.},\ntitle = {{Ultrafast estimation of electronic couplings for electron transfer\nbetween pi-conjugated organic molecules. II}},\njournal = {{J. Chem. Phys.}},\nvolume = {155},\npages = {244110},\nkeywords = {B1. Electron Transfer: Methodology},\nyear = {2021},\ntype = {Journal Article},\ndoi = {10.1063\/5.0076555}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1063\/5.0076010' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        O. G. Ziogos, A. Kubas, Z. Futera, W. Xie, M. Elstner, and J. Blumberger, &#8220;HAB79: A New Molecular Dataset for Benchmarking DFT and DFTB Electronic couplings Against High-Level Ab-initio Calculations,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 155, p. 234115, 2021. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_32\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_32_block\">\n<pre><code class=\"tex bibtex\">@article{Ziogos21jcp1,\nauthor = {Ziogos, O. G. and Kubas, A. and Futera, Z. and Xie, W. and Elstner, M.\nand Blumberger, J.},\ntitle = {{HAB79: A New Molecular Dataset for Benchmarking DFT and DFTB Electronic\ncouplings Against High-Level Ab-initio Calculations}},\njournal = {{J. Chem. Phys.}},\nvolume = {155},\npages = {234115},\nkeywords = {B1. Electron Transfer: Methodology},\nyear = {2021},\ntype = {Journal Article},\ndoi = {10.1063\/5.0076010}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1080\/00268976.2018.1489084' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        D. Manna, J. Blumberger, J. M. L. Martin, and L. Kronik, &#8220;Prediction of electronic couplings for molecular charge transfer using optimally-tuned range-separated hybrid functionals,&#8221; <span style=\"font-style: italic\">Mol. Phys.<\/span>, vol. 116, pp. 2497-2505, 2018. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_61\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_61_block\">\n<pre><code class=\"tex bibtex\">@article{Manna18,\nauthor = {Manna, D. and Blumberger, J. and Martin, J. M. L. and Kronik, L.},\ntitle = {{Prediction of electronic couplings for molecular charge\ntransfer using optimally-tuned range-separated hybrid functionals}},\njournal = {{Mol. Phys.}},\nvolume = {116},\npages = {2497-2505},\nkeywords = {B1. Electron Transfer: Methodology},\nyear = {2018},\ntype = {Journal Article},\ndoi = {10.1080\/00268976.2018.1489084}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpcc.7b06566' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        Z. Futera and J. Blumberger, &#8220;Electronic couplings for charge transfer across molecule\/metal and molecule\/semiconductor interfaces: performance of the projector operator-based diabatization approach,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. C<\/span>, vol. 121, pp. 19677-19689, 2017. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_67\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_67_block\">\n<pre><code class=\"tex bibtex\">@article{Futera17,\nauthor = {Futera, Z. and Blumberger, J.},\ntitle = {{Electronic couplings for charge transfer across molecule\/metal and molecule\/semiconductor interfaces: performance of the projector operator-based diabatization approach}},\njournal = {{J. Phys. Chem. C}},\nvolume = {121},\npages = {19677-19689},\nkeywords = {B1. Electron Transfer: Methodology},\nyear = {2017},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpcc.7b06566}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpcc.2c00450' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        Z. Futera and J. Blumberger, &#8220;Correction to &#8220;Electronic couplings for charge transfer across molecule\/metal and molecule\/semiconductor interfaces: performance of the projector operator-based diabatization approach&#8221;,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. C<\/span>, vol. 126, pp. 3301-3303, 2017. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_68\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_68_block\">\n<pre><code class=\"tex bibtex\">@article{Futera17corr,\nauthor = {Futera, Z. and Blumberger, J.},\ntitle = {{Correction to ``Electronic couplings for charge transfer across molecule\/metal and\nmolecule\/semiconductor interfaces: performance of the projector operator-based diabatization approach\"}},\njournal = {{J. Phys. Chem. C}},\nvolume = {126},\npages = {3301-3303},\nkeywords = {B1. Electron Transfer: Methodology},\nyear = {2017},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpcc.2c00450}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jctc.6b01121' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        G. F. von Rudorff, R. Jakobsen, K. M. Rosso, and J. Blumberger, &#8220;Improving the performance of hybrid functional-based molecular dynamics simulation through screening of Hartree-Fock exchange forces,&#8221; <span style=\"font-style: italic\">J. Chem. Theor. Comput.<\/span>, vol. 13, pp. 2178-2184, 2017. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_70\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_70_block\">\n<pre><code class=\"tex bibtex\">@article{Rudorff17,\nauthor = {Rudorff, G. F. von and Jakobsen, R. and Rosso, K. M and Blumberger, J.},\ntitle = {{Improving the performance of hybrid functional-based molecular dynamics simulation through screening of Hartree-Fock exchange forces}},\njournal = {{J. Chem. Theor. Comput.}},\nvolume = {13},\npages = {2178-2184},\nkeywords = {B1. Electron Transfer: Methodology},\nyear = {2017},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jctc.6b01121}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jctc.6b00564' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        N. Gillet, L. Berstis, X. Wu, F. Gajdos, A. Heck, A. de la Lande, J. Blumberger, and M. Elstner, &#8220;Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level,&#8221; <span style=\"font-style: italic\">J. Chem. Theor. Comput.<\/span>, vol. 12, pp. 4793-4805, 2016. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_77\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_77_block\">\n<pre><code class=\"tex bibtex\">@article{Gillet16,\nauthor = {Gillet, N. and Berstis, L. and Wu, X. and Gajdos, F. and Heck, A. and Lande, A. de la and Blumberger, J. and Elstner, M.},\ntitle = {{Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level}},\njournal = {{J. Chem. Theor. Comput.}},\nvolume = {12},\npages = {4793-4805},\nkeywords = {B1. Electron Transfer: Methodology},\nDOI = {10.1021\/acs.jctc.6b00564},\nyear = {2016},\ntype = {Journal Article}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1039\/C4CP04749D' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        A. Kubas, F. Gajdos, A. Heck, H. Oberhofer, M. Elstner, and J. Blumberger, &#8220;Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II.,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys.<\/span>, vol. 17, pp. 14342-14354, 2015. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_85\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_85_block\">\n<pre><code class=\"tex bibtex\">@article{Kubas15pccp,\nauthor = {Kubas, A. and Gajdos, F. and Heck, A. and Oberhofer, H. and Elstner, M. and Blumberger, J.},\ntitle = {{Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II.}},\njournal = {{Phys. Chem. Chem. Phys.}},\nvolume = {17},\npages = {14342-14354},\nyear = {2015},\nkeywords={B1. Electron Transfer: Methodology},\ndoi = {10.1039\/C4CP04749D}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1063\/1.4867077' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        A. Kubas, F. Hoffmann, A. Heck, H. Oberhofer, M. Elstner, and J. Blumberger, &#8220;Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 140, p. 104105, 2014. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_89\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_89_block\">\n<pre><code class=\"tex bibtex\">@article{Kubas14jcp,\nauthor = {Kubas, A. and Hoffmann, F. and Heck, A. and Oberhofer, H. and Elstner, M. and Blumberger, J.},\ntitle = {{Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations}},\njournal = {{J. Chem. Phys.}},\nvolume = {140},\npages = {104105},\nyear = {2014},\nkeywords={B1. Electron Transfer: Methodology},\ndoi = {10.1063\/1.4867077}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/ct500527v' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        F. Gajdos, S. Valner, F. Hoffmann, J. Spencer, M. Breuer, A. Kubas, M. Dupuis, and J. Blumberger, &#8220;Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules,&#8221; <span style=\"font-style: italic\">J. Chem. Theory Comput.<\/span>, vol. 10, p. 4653, 2014. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_91\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_91_block\">\n<pre><code class=\"tex bibtex\">@article{Gajdos14,\nauthor = {Gajdos, F. and Valner, S. and Hoffmann, F. and Spencer, J. and Breuer, M. and Kubas, A. and Dupuis, M. and Blumberger, J.},\ntitle = {{Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules}},\njournal = {{J. Chem. Theory Comput.}},\nvolume = {10},\npages = {4653},\nyear = {2014},\nkeywords={B1. Electron Transfer: Methodology},\ndoi = {10.1021\/ct500527v}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1063\/1.3507878' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        H. Oberhofer and J. Blumberger, &#8220;Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 133, p. 244105, 2010. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_114\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_114_block\">\n<pre><code class=\"tex bibtex\">@article{Oberhofer10jcp,\nauthor = {Oberhofer, H. and Blumberger, J.},\ntitle = {{Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set}},\njournal = {{J. Chem. Phys.}},\nvolume = {133},\npages = {244105},\nyear = {2010},\nkeywords={B1. Electron Transfer: Methodology},\ndoi = {10.1063\/1.3507878}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1063\/1.3190169' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        H. Oberhofer and J. Blumberger, &#8220;Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 131, p. 64101, 2009. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_118\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_118_block\">\n<pre><code class=\"tex bibtex\">@article{Oberhofer09,\nauthor = {Oberhofer, H. and Blumberger, J.},\ntitle = {{Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions}},\njournal = {{J. Chem. Phys.}},\nvolume = {131},\npages = {064101},\nyear = {2009},\nkeywords={B1. Electron Transfer: Methodology},\ndoi = {10.1063\/1.3190169}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<\/ul>\n<h3 class=\"papercite\">B2. Electron Transfer: Oxide Materials<\/h3>\n<ul class=\"papercite_bibliography\">\n<li>           <a href='http:\/\/dx.doi.org\/10.1039\/D2CP01708C' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        P. Schienbein and J. Blumberger, &#8220;Nanosecond Solvation Dynamics of the Hematite\/Liquid Water Interface at Hybrid DFT Accuracy Using Committee Neural Network Potentials,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys.<\/span>, vol. 24, pp. 15365-15375, 2022. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_26\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_26_block\">\n<pre><code class=\"tex bibtex\">@article{Schienbein22,\nauthor = {Schienbein, P. and Blumberger, J.},\ntitle = {{Nanosecond Solvation Dynamics of the Hematite\/Liquid Water Interface at\nHybrid DFT Accuracy Using Committee Neural Network Potentials}},\njournal = {{Phys. Chem. Chem. Phys.}},\nvolume = {24},\npages = {15365-15375},\nkeywords = {B2. Electron Transfer: Oxide Materials},\nyear = {2022},\ntype = {Journal Article},\ndoi = {10.1039\/D2CP01708C}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/jacs.1c13507' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        C. S. Ahart, K. M. Rosso, and J. Blumberger, &#8220;Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained Density Functional Theory,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 144, pp. 4623-4632, 2022. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_29\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_29_block\">\n<pre><code class=\"tex bibtex\">@article{Ahart22jacs,\nauthor = {Ahart, C. S. and Rosso, K. M. and Blumberger, J.},\ntitle = {{Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained\nDensity Functional Theory}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {144},\npages = {4623-4632},\nkeywords = {B2. Electron Transfer: Oxide Materials},\nyear = {2022},\ntype = {Journal Article},\ndoi = {10.1021\/jacs.1c13507}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/doi: 10.1039\/c9cp06482f' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        C. S. Ahart, J. Blumberger, and K. M. Rosso, &#8220;Polaronic structure of excess electrons and holes for a series of bulk iron oxides,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys.<\/span>, vol. 22, pp. 10699-10709, 2020. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_46\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_46_block\">\n<pre><code class=\"tex bibtex\">@article{Ahart20,\nauthor = {Ahart, C. S. and Blumberger, J. and Rosso, K. M.},\ntitle = {{Polaronic structure of excess electrons and holes for\na series of bulk iron oxides}},\njournal = {{Phys. Chem. Chem. Phys.}},\nvolume = {22},\npages = {10699-10709},\nkeywords = {B2. Electron Transfer: Oxide Materials},\nyear = {2020},\ntype = {Journal Article},\ndoi = {doi: 10.1039\/c9cp06482f}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpclett.8b01870' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        O. R. Gittus, G. F. von Rudorff, K. M. Rosso, and J. Blumberger, &#8220;Acidity constants of the hematite-liquid water interface from ab-initio molecular dynamics,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett<\/span>, vol. 9, pp. 5574-5582, 2018. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_58\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_58_block\">\n<pre><code class=\"tex bibtex\">@article{Gittus18,\nauthor = {Gittus, O. R. and Rudorff, G. F. von and Rosso, K. M. and Blumberger, J.},\ntitle = {{Acidity constants of the hematite-liquid water interface\nfrom ab-initio molecular dynamics}},\njournal = {{J. Phys. Chem. Lett}},\nvolume = {9},\npages = {5574-5582},\nkeywords = {B2. Electron Transfer: Oxide Materials},\nyear = {2018},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpclett.8b01870}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/jacs.6b13096' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        M. E. McBriarty, G. F. von Rudorff, J. E. Stubbs, P. J. Eng, J. Blumberger, and K. M. Rosso, &#8220;Structure and dynamics at a complex hematite-water interface,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 139, pp. 2581-2584, 2017. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_72\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_72_block\">\n<pre><code class=\"tex bibtex\">@article{McBriarty17,\nauthor = {McBriarty, M. E. and Rudorff, G. F. von and Stubbs, J. E. and Eng, P. J. and Blumberger, J. and Rosso, K. M.},\ntitle = {{Structure and dynamics at a complex hematite-water interface}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {139},\npages = {2581-2584},\nkeywords = {B2. Electron Transfer: Oxide Materials},\nyear = {2017},\ntype = {Journal Article},\ndoi = {10.1021\/jacs.6b13096}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1088\/0953-8984\/28\/39\/394001' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        G. F. von Rudorff, R. Jakobsen, K. M. Rosso, and J. Blumberger, &#8220;Hematite(001)-liquid water interface from hybrid density functional-based molecular dynamics,&#8221; <span style=\"font-style: italic\">J. Phys.: Condens. Matter<\/span>, vol. 28, p. 394001, 2016. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_78\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_78_block\">\n<pre><code class=\"tex bibtex\">@article{Rudorff16jp,\nauthor = {von Rudorff, G. F. and Jakobsen, R. and Rosso, K. M\nand Blumberger, J.},\ntitle = {{Hematite(001)-liquid water interface from\nhybrid density functional-based molecular dynamics}},\njournal = {{J. Phys.: Condens. Matter}},\nvolume = {28},\npages = {394001},\nyear = {2016},\nkeywords= {B2. Electron Transfer: Oxide Materials},\ndoi = {10.1088\/0953-8984\/28\/39\/394001}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpclett.6b00165' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        G. F. von Rudorff, R. Jakobsen, K. M. Rosso, and J. Blumberger, &#8220;Fast interconversion of hydrogen bonding at the hematite(001)-liquid water interface,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett.<\/span>, vol. 7, pp. 1155-1160, 2016. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_80\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_80_block\">\n<pre><code class=\"tex bibtex\">@article{Rudorff16,\nauthor = {von Rudorff, G. F. and Jakobsen, R. and Rosso, K. M\nand Blumberger, J.},\ntitle = {{Fast interconversion of hydrogen bonding at the\nhematite(001)-liquid water interface}},\njournal = {{J. Phys. Chem. Lett.}},\nvolume = {7},\npages = {1155-1160},\nyear = {2016},\nkeywords= {B2. Electron Transfer: Oxide Materials},\ndoi = {10.1021\/acs.jpclett.6b00165}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1016\/j.mee.2015.04.009' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        K. P. McKenna and J. Blumberger, &#8220;First principles modelling of electron tunneling between defects in m-HfO2,&#8221; <span style=\"font-style: italic\">Microelectronic Engineering<\/span>, vol. 147, pp. 235-238, 2015. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_84\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_84_block\">\n<pre><code class=\"tex bibtex\">@article{McKenna15,\nauthor = {McKenna, K. P. and Blumberger, J.},\ntitle = {{First principles modelling of electron tunneling between defects in m-HfO2}},\njournal = {{Microelectronic Engineering}},\nvolume = {147},\npages = {235-238},\nyear = {2015},\nkeywords={B2. Electron Transfer: Oxide Materials},\ndoi = {10.1016\/j.mee.2015.04.009}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1039\/C2CP42537H' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger and K. McKenna, &#8220;Constrained Density Functional Theory Applied to Electron Tunnelling between Defects in MgO,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys.<\/span>, vol. 15, p. 2184, 2013. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_98\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_98_block\">\n<pre><code class=\"tex bibtex\">@article{Blumberger13,\nauthor = {Blumberger, J. and McKenna, K.},\ntitle = {{Constrained Density Functional Theory Applied to Electron Tunnelling between Defects in MgO}},\njournal = {{Phys. Chem. Chem. Phys.}},\nvolume = {15},\npages = {2184},\nyear = {2013},\nkeywords={B2. Electron Transfer: Oxide Materials},\ndoi = {10.1039\/C2CP42537H}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1103\/PhysRevB.86.245110' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        K. McKenna and J. Blumberger, &#8220;Crossover from Incoherent to Coherent Electron Tunneling between Defects in MgO,&#8221; <span style=\"font-style: italic\">Phys. Rev. B<\/span>, vol. 86, p. 245110, 2012. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_102\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_102_block\">\n<pre><code class=\"tex bibtex\">@article{McKenna12prb,\nauthor = {McKenna, K. and Blumberger, J.},\ntitle = {{Crossover from Incoherent to Coherent Electron Tunneling between Defects in MgO}},\njournal = {{Phys. Rev. B}},\nvolume = {86},\npages = {245110},\nyear = {2012},\nkeywords={B2. Electron Transfer: Oxide Materials},\ndoi = {10.1103\/PhysRevB.86.245110}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<\/ul>\n<h3 class=\"papercite\">B3. Electron Transfer: Organic Molecules and Semiconductors<\/h3>\n<ul class=\"papercite_bibliography\">\n<li>                   O. Russell and J. Blumberger, &#8220;Structure and electron transfer parameters of Tri-nickel ethylene tetrathiolate-based nano-ribbons,&#8221; <span style=\"font-style: italic\">in preparation<\/span>, 2026. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_1\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_1_block\">\n<pre><code class=\"tex bibtex\">@article{Russell26,\nauthor = {Russell, O. and Blumberger, J.},\ntitle = {{Structure and electron transfer parameters of Tri-nickel ethylene tetrathiolate-based\nnano-ribbons}},\njournal = {{in preparation}},\nvolume = {},\npages = {},\nkeywords = {B3. Electron Transfer: Organic Molecules and Semiconductors},\nyear = {2026},\ntype = {Journal Article},\ndoi = {}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpclett.1c01385' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Elsner, S. Giannini, and J. Blumberger, &#8220;Mechanoelectric response of single crystal rubrene from ab initio molecular dynamics,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett.<\/span>, vol. 12, pp. 5857-5863, 2021. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_37\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_37_block\">\n<pre><code class=\"tex bibtex\">@article{Elsner21,\nauthor = {Elsner, J. and Giannini, S. and Blumberger, J.},\ntitle = {{Mechanoelectric response of single crystal rubrene from ab initio\nmolecular dynamics}},\njournal = {{J. Phys. Chem. Lett.}},\nvolume = {12},\npages = {5857-5863},\nkeywords = {B3. Electron Transfer: Organic Molecules and Semiconductors},\nyear = {2021},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpclett.1c01385}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.chemrev.7b00086' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        H. Oberhofer, K. Reuter, and J. Blumberger, &#8220;Charge Transport in Molecular Materials: an Assessment of Computational Methods,&#8221; <span style=\"font-style: italic\">Chem. Rev.<\/span>, vol. 117, pp. 10319-10357, 2017. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_69\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_69_block\">\n<pre><code class=\"tex bibtex\">@article{Oberhofer17,\nauthor = {Oberhofer, H. and Reuter, K. and Blumberger, J.},\ntitle = {{Charge Transport in Molecular Materials: an Assessment of Computational Methods}},\njournal = {{Chem. Rev.}},\nvolume = {117},\npages = {10319-10357},\nkeywords = {B3. Electron Transfer: Organic Molecules and Semiconductors},\nyear = {2017},\ntype = {Journal Article},\ndoi = {10.1021\/acs.chemrev.7b00086}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpcc.7b00618' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        H. Yang, F. Gajdos, and J. Blumberger, &#8220;Inter-molecular charge transfer parameters, electron-phonon couplings, and the validity of polaron hopping models in organic semiconducting crystals: rubrene, pentacene and C60,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. C<\/span>, vol. 121, pp. 7689-7696, 2017. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_71\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_71_block\">\n<pre><code class=\"tex bibtex\">@article{Yang17,\nauthor = {Yang, H. and Gajdos, F. and Blumberger, J.},\ntitle = {{Inter-molecular charge transfer parameters, electron-phonon couplings,\nand the validity of polaron hopping models in organic semiconducting\ncrystals: rubrene, pentacene and C60}},\njournal = {{J. Phys. Chem. C}},\nkeywords = {B3. Electron Transfer: Organic Molecules and Semiconductors},\nvolume = {121},\npages = {7689-7696},\nyear = {2017},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpcc.7b00618}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/jz5014455' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        F. Gajdos, H. Oberhofer, M. Dupuis, and J. Blumberger, &#8220;Correction to \u201cOn the inapplicability of electron-hopping models for the organic semiconductor phenyl-C61-butyric acid methyl ester (PCBM)\u201d,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett.<\/span>, vol. 5, p. 2765, 2014. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_92\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_92_block\">\n<pre><code class=\"tex bibtex\">@article{Gajdos14corr,\nauthor = {Gajdos, F. and Oberhofer, H. and Dupuis, M. and Blumberger, J.},\ntitle = {{Correction to \u201cOn the inapplicability of electron-hopping models for the organic semiconductor phenyl-C61-butyric acid methyl ester (PCBM)\u201d}},\njournal = {{J. Phys. Chem. Lett.}},\nvolume = {5},\npages = {2765},\nyear = {2014},\nkeywords={B3. Electron Transfer: Organic Molecules and Semiconductors},\ndoi = {10.1021\/jz5014455}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1039\/C3TC31075B' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        G. Paterno, A. J. Warren, J. Spencer, G. Evans, V. Garcia-Sakai, J. Blumberger, and F. Cacialli, &#8220;Micro-focused X-Ray Diffraction Characterization of High-quality [6,6]-Phenyl C61 Butyric acid Methyl Ester Single Crystals Without Solvent Impurities,&#8221; <span style=\"font-style: italic\">J. Mater. Chem. C<\/span>, vol. 1, p. 5619, 2013. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_96\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_96_block\">\n<pre><code class=\"tex bibtex\">@article{Paterno13,\nauthor = {Paterno, G. and Warren, A. J. and Spencer, J. and Evans, G. and Garcia-Sakai, V. and Blumberger, J. and Cacialli, F.},\ntitle = {{Micro-focused X-Ray Diffraction Characterization of High-quality [6,6]-Phenyl C61 Butyric acid Methyl Ester Single Crystals Without Solvent Impurities}},\njournal = {{J. Mater. Chem. C}},\nvolume = {1},\npages = {5619},\nyear = {2013},\nkeywords={B3. Electron Transfer: Organic Molecules and Semiconductors},\ndoi = {10.1039\/C3TC31075B}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/jz400227c' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        F. Gajdos, H. Oberhofer, M. Dupuis, and J. Blumberger, &#8220;On the Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM),&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett.<\/span>, vol. 4, p. 1012, 2013. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_97\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_97_block\">\n<pre><code class=\"tex bibtex\">@article{Gajdos13,\nauthor = {Gajdos, F. and Oberhofer, H. and Dupuis, M. and Blumberger, J.},\ntitle = {{On the Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM)}},\njournal = {{J. Phys. Chem. Lett.}},\nvolume = {4},\npages = {1012},\nyear = {2013},\nkeywords={B3. Electron Transfer: Organic Molecules and Semiconductors},\ndoi = {10.1021\/jz400227c}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1039\/C2CP41348E' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        H. Oberhofer and J. Blumberger, &#8220;Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C60 at ambient temperatures,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys.<\/span>, vol. 14, p. 13846, 2012. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_101\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_101_block\">\n<pre><code class=\"tex bibtex\">@article{Oberhofer12,\nauthor = {Oberhofer, H. and Blumberger, J.},\ntitle = {{Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C60 at ambient temperatures}},\njournal = {{Phys. Chem. Chem. Phys.}},\nvolume = {14},\npages = {13846},\nyear = {2012},\nkeywords={B3. Electron Transfer: Organic Molecules and Semiconductors},\ndoi = {10.1039\/C2CP41348E}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<\/ul>\n<h3 class=\"papercite\">B4. Electron Transfer: Proteins<\/h3>\n<ul class=\"papercite_bibliography\">\n<li>                   A. Petho, Z. Futera, and J. Blumberger, &#8220;Non-uniform conductance decay in multiheme cytochrome bioelectronic junctions,&#8221; <span style=\"font-style: italic\">in preparation<\/span>, 2026. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_0\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_0_block\">\n<pre><code class=\"tex bibtex\">@article{Petho26,\nauthor = {Petho, A. and Futera, Z. and Blumberger, J.},\ntitle = {{Non-uniform conductance decay in multiheme cytochrome bioelectronic junctions}},\njournal = {{in preparation}},\nvolume = {},\npages = {},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2026},\ntype = {Journal Article},\ndoi = {}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1039\/d4sc01366b' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        K. Garg, Z. Futera, X. Wu, Y. Jeong, R. Chiu, V. C. Pisharam, T. Ha, A. C. Aragones, J. H. van Wonderen, J. N. Butt, J. Blumberger, and I. Diez-Perez, &#8220;Shallow conductance decay along the heme array of a single tetra-heme protein wire,&#8221; <span style=\"font-style: italic\">Chem. Sci.<\/span>, vol. 15, pp. 12326-12335, 2024. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_16\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_16_block\">\n<pre><code class=\"tex bibtex\">@article{Garg24,\nauthor = {Garg, K. and Futera, Z. and Wu, X. and Jeong, Y. and Chiu, R.\nand Pisharam, V. C. and Ha, T. and Aragones, A. C. and\nvan Wonderen, J. H. and Butt, J. N. and Blumberger, J. and Diez-Perez, I.},\ntitle = {{Shallow conductance decay along the heme array of a single tetra-heme protein wire}},\njournal = {{Chem. Sci.}},\nvolume = {15},\npages = {12326-12335},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2024},\ntype = {Journal Article},\ndoi = {10.1039\/d4sc01366b}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1016\/j.coelec.2024.101556' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. H. van Wonderen, A. Morales-Florez, T. A. Clarke, A. J. Gates, J. Blumberger, Z. Futera, D. J. Richardson, J. N. Butt, and G. R. Moore, &#8220;Do multiheme cytochromes containing close-packed heme groups have a band structure formed from the heme pi and pi* orbitals?,&#8221; <span style=\"font-style: italic\">Curr. Opin. Electrochem.<\/span>, vol. 47, p. 101556, 2024. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_17\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_17_block\">\n<pre><code class=\"tex bibtex\">@article{vanWonderen24,\nauthor = {van Wonderen, J. H. and Morales-Florez, A. and Clarke, T. A. and Gates, A. J. and Blumberger, J.\nand Futera, Z. and Richardson, D. J. and Butt, J. N. and Moore, G. R.},\ntitle = {{Do multiheme cytochromes containing close-packed heme groups have a band structure formed from the heme pi and pi* orbitals?}},\njournal = {{Curr. Opin. Electrochem.}},\nvolume = {47},\npages = {101556},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2024},\ntype = {Journal Article},\ndoi = {10.1016\/j.coelec.2024.101556}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpclett.2c03361' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        Z. Futera, X. Wu, and J. Blumberger, &#8220;Tunneling-to-Hopping Transition in Multiheme Cytochrome Bioelectronic Junctions,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett.<\/span>, vol. 14, pp. 445-452, 2023. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_23\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_23_block\">\n<pre><code class=\"tex bibtex\">@article{Futera23,\nauthor = {Futera, Z. and Wu, X. and Blumberger, J.},\ntitle = {{Tunneling-to-Hopping Transition in Multiheme Cytochrome\nBioelectronic Junctions}},\njournal = {{J. Phys. Chem. Lett.}},\nvolume = {14},\npages = {445-452},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2023},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpclett.2c03361}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpcb.2c03967' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        V. A. Dixit, U. S. Murty, P. Bajaj, J. Blumberger, and S. P. de Visser, &#8220;Mechanisms of Electron Transfer Rate Modulations in Cytochrome P450 BM3,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. B<\/span>, vol. 126, pp. 9737-9747, 2022. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_24\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_24_block\">\n<pre><code class=\"tex bibtex\">@article{Dixit22,\nauthor = {Dixit, V. A. and Murty, U. S. and Bajaj, P.\nand Blumberger, J. and de Visser, S. P.},\ntitle = {{Mechanisms of Electron Transfer Rate Modulations in Cytochrome P450 BM3}},\njournal = {{J. Phys. Chem. B}},\nvolume = {126},\npages = {9737-9747},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2022},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpcb.2c03967}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1073\/pnas.2107939118' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. H. van Wonderen, K. Adamczyk, X. Wu, X. Jiang, S. E. H. and Piper, C. R. Hall, M. J. Edwards, T. A. Clarke, H. Zhang, L. J. C. Jeuken, I. Sazanovich, M. Towrie, J. Blumberger, S. R. Meech, and J. N. Butt, &#8220;Nanosecond heme-to-heme electron transfer rates in a multiheme cytochrome nanowire reported by a spectrally unique His\/Met ligated heme,&#8221; <span style=\"font-style: italic\">Proc. Nat. Acad. Sci. USA<\/span>, vol. 118, p. e2107939118, 2021. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_34\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_34_block\">\n<pre><code class=\"tex bibtex\">@article{vanWonderen21,\nauthor = {van Wonderen, J. H. and Adamczyk, K. and Wu, X. and Jiang, X. and\nand Piper, S. E. H. and Hall, C. R. and Edwards, M. J. and Clarke, T. A.\nand Zhang, H. and Jeuken, L. J. C. and\nSazanovich, I. and Towrie, M. and Blumberger, J.\nand Meech, S. R. and Butt, J. N.},\ntitle = {{Nanosecond heme-to-heme electron transfer rates in a multiheme cytochrome\nnanowire reported by a spectrally unique His\/Met ligated heme}},\njournal = {{Proc. Nat. Acad. Sci. USA}},\nvolume = {118},\npages = {e2107939118},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2021},\ntype = {Journal Article},\ndoi = {10.1073\/pnas.2107939118}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1016\/j.bpj.2021.07.007' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        V. A. Dixit, J. Blumberger, and S. K. Vyas, &#8220;Electron transfer parameters and rates for Methemoglobin formation in mutant hemoglobin alpha-chains,&#8221; <span style=\"font-style: italic\">Biophys. J.<\/span>, vol. 120, pp. 1-13, 2021. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_36\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_36_block\">\n<pre><code class=\"tex bibtex\">@article{Dixit21,\nauthor = {Dixit, V. A. and Blumberger, J. and Vyas, S. K.},\ntitle = {{Electron transfer parameters and rates for Methemoglobin formation\nin mutant hemoglobin alpha-chains}},\njournal = {{Biophys. J.}},\nvolume = {120},\npages = {1-13},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2021},\ntype = {Journal Article},\ndoi = {10.1016\/j.bpj.2021.07.007}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpclett.0c02686' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        Z. Futera, I. Ide, B. Kayser, K. Garg, X. Jiang, J. H. van Wonderen, J. N. Butt, H. Ishii, I. Pecht, M. Sheves, D. Cahen, and J. Blumberger, &#8220;Coherent electron transport across a 3 nm bioelectronic junction made of multi-heme proteins,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett.<\/span>, vol. 11, pp. 9766-9774, 2020. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_38\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_38_block\">\n<pre><code class=\"tex bibtex\">@article{Futera20,\nauthor = {Futera, Z. and Ide, I. and Kayser, B. and Garg, K. and Jiang, X.\nand van Wonderen, J. H. and Butt, J. N. and Ishii, H. and Pecht, I.\nand Sheves, M. and Cahen, D. and Blumberger, J.},\ntitle = {{Coherent electron transport across a 3 nm bioelectronic\njunction made of multi-heme proteins}},\njournal = {{J. Phys. Chem. Lett.}},\nvolume = {11},\npages = {9766-9774},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2020},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpclett.0c02686}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpclett.0c02842' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        X. Jiang, J. H. van Wonderen, J. N. Butt, M. J. Edwards, T. A. Clarke, and J. Blumberger, &#8220;Which multi-heme protein complex transfers electrons more efficiently? Comparing MtrCAB from Shewanella with OmcS from Geobacter,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett.<\/span>, vol. 11, pp. 9421-9425, 2020. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_39\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_39_block\">\n<pre><code class=\"tex bibtex\">@article{Jiang20,\nauthor = {Jiang, X. and van Wonderen, J. H. and Butt, J. N. and\nEdwards, M. J. and Clarke, T. A. and Blumberger, J.},\ntitle = {{Which multi-heme protein complex transfers electrons more\nefficiently? Comparing MtrCAB from Shewanella with OmcS from\nGeobacter}},\njournal = {{J. Phys. Chem. Lett.}},\nvolume = {11},\npages = {9421-9425},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2020},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpclett.0c02842}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>                   X. Jiang, J. H. van Wonderen, J. N. Butt, M. J. Edwards, T. A. Clarke, and J. Blumberger, &#8220;Correction to &#8220;Which multi-heme protein complex transfers electrons more efficiently? Comparing MtrCAB from Shewanella with OmcS from Geobacter&#8221;,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett.<\/span>, 2020. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_40\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_40_block\">\n<pre><code class=\"tex bibtex\">@article{Jiang20corr,\nauthor = {Jiang, X. and van Wonderen, J. H. and Butt, J. N. and\nEdwards, M. J. and Clarke, T. A. and Blumberger, J.},\ntitle = {{Correction to ``Which multi-heme protein complex transfers electrons more\nefficiently? Comparing MtrCAB from Shewanella with OmcS from\nGeobacter\"}},\njournal = {{J. Phys. Chem. Lett.}},\nvolume = {},\npages = {},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2020},\ntype = {Journal Article},\ndoi = {}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpcb.0c01414' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        Z. Futera, X. Jiang, and J. Blumberger, &#8220;Ergodicity-breaking in thermal biological electron transfer? Cytochrome c revisited II,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. B<\/span>, vol. 124, pp. 3336-3342, 2020. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_44\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_44_block\">\n<pre><code class=\"tex bibtex\">@article{Futera20,\nauthor = {Futera, Z. and Jiang, X. and Blumberger, J.},\ntitle = {{Ergodicity-breaking in thermal biological electron\ntransfer? Cytochrome c revisited II}},\njournal = {{J. Phys. Chem. B}},\nvolume = {124},\npages = {3336-3342},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2020},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpcb.0c01414}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpcb.9b05253' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        X. Jiang, Z. Futera, and J. Blumberger, &#8220;Ergodicity-breaking in thermal biological electron transfer? Cytochrome c revisited,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. B<\/span>, vol. 123, pp. 7588-7598, 2019. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_49\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_49_block\">\n<pre><code class=\"tex bibtex\">@article{Jiang19jpcb,\nauthor = {Jiang, X. and Futera, Z. and Blumberger, J.},\ntitle = {{Ergodicity-breaking in thermal biological electron\ntransfer? Cytochrome c revisited}},\njournal = {{J. Phys. Chem. B}},\nvolume = {123},\npages = {7588-7598},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2019},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpcb.9b05253}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/jacs.9b06858' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. van Wonderen, C. Hall, X. Jiang, K. Adamczyk, A. Carof, I. Heisler, S. Piper, T. Clarke, N. Watmough, I. Sazanovich, M. Towrie, S. R. Meech, J. Blumberger, and J. Butt, &#8220;Ultra-fast light-driven electron transfer in a Ru(II)tris(bipyridine)-labelled multiheme cytochrome,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 141, pp. 15190-15200, 2019. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_53\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_53_block\">\n<pre><code class=\"tex bibtex\">@article{vanWonderen19,\nauthor = {van Wonderen, J. and Hall, C. and Jiang, X. and Adamczyk, K.\nand Carof, A. and Heisler, I. and Piper, S. and Clarke, T. and\nWatmough, N. and Sazanovich, I. and Towrie, M. and Meech, S. R.\nand Blumberger, J. and Butt, J.},\ntitle = {{Ultra-fast light-driven electron transfer in a\nRu(II)tris(bipyridine)-labelled multiheme cytochrome}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {141},\npages = {15190-15200},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2019},\ntype = {Journal Article},\ndoi = {10.1021\/jacs.9b06858}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1073\/pnas.1818003116' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        X. Jiang, B. Burger, F. Gajdos, C. Bortolotti, Z. Futera, M. Breuer, and J. Blumberger, &#8220;Kinetics of trifurcated electron flow in the bacterial deca-heme cytochromes MtrC and MtrF,&#8221; <span style=\"font-style: italic\">Proc. Nat. Acad. Sci. USA<\/span>, vol. 116, pp. 3425-3430, 2019. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_55\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_55_block\">\n<pre><code class=\"tex bibtex\">@article{Jiang19pnas,\nauthor = {Jiang, X. and Burger, B. and Gajdos, F. and Bortolotti, C.\nand Futera, Z. and Breuer, M. and Blumberger, J.},\ntitle = {{Kinetics of trifurcated electron flow in the bacterial deca-heme\ncytochromes MtrC and MtrF}},\njournal = {{Proc. Nat. Acad. Sci. USA}},\nvolume = {116},\npages = {3425-3430},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2019},\ntype = {Journal Article},\ndoi = {10.1073\/pnas.1818003116}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1073\/pnas.2208173119' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        X. Jiang, B. Burger, F. Gajdos, C. Bortolotti, Z. Futera, M. Breuer, and J. Blumberger, &#8220;Correction to &#8220;Kinetics of trifurcated electron flow in the bacterial deca-heme cytochromes MtrC and MtrF&#8221;,&#8221; <span style=\"font-style: italic\">Proc. Nat. Acad. Sci. USA<\/span>, vol. 119, p. e2208173119, 2019. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_56\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_56_block\">\n<pre><code class=\"tex bibtex\">@article{Jiang19pnascorr,\nauthor = {Jiang, X. and Burger, B. and Gajdos, F. and Bortolotti, C.\nand Futera, Z. and Breuer, M. and Blumberger, J.},\ntitle = {{Correction to ``Kinetics of trifurcated electron flow in the bacterial deca-heme\ncytochromes MtrC and MtrF\"}},\njournal = {{Proc. Nat. Acad. Sci. USA}},\nvolume = {119},\npages = {e2208173119},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2019},\ntype = {Journal Article},\ndoi = {10.1073\/pnas.2208173119}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1039\/c8sc01716f' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        K. Garg, M. Ghosh, T. Eliash, J. H. van Wonderen, J. N. Butt, L. Shi, X. Jiang, Z. Futera, J. Blumberger, I. Pecht, M. Sheves, and D. Cahen, &#8220;Direct evidence for heme-assisted solid-state electronic conduction in multi-heme c-type cytochromes,&#8221; <span style=\"font-style: italic\">Chem. Sci.<\/span>, vol. 9, pp. 7304-7310, 2018. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_59\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_59_block\">\n<pre><code class=\"tex bibtex\">@article{Garg18,\nauthor = {Garg, K and Ghosh, M. and Eliash, T. and van Wonderen, J. H. and\nButt, J. N. and Shi, L. and Jiang, X. and Futera, Z. and Blumberger, J.\nand Pecht, I. and Sheves, M. and Cahen, D.},\ntitle = {{Direct evidence for heme-assisted solid-state electronic conduction in\nmulti-heme c-type cytochromes}},\njournal = {{Chem. Sci.}},\nvolume = {9},\npages = {7304-7310},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2018},\ntype = {Journal Article},\ndoi = {10.1039\/c8sc01716f}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1016\/j.cbpa.2018.06.021' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, &#8220;Electron transfer and transport through multi-heme proteins: recent progress and future directions,&#8221; <span style=\"font-style: italic\">Curr. Opin. Chem. Biol.<\/span>, vol. 47, pp. 24-31, 2018. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_60\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_60_block\">\n<pre><code class=\"tex bibtex\">@article{Blumberger18,\nauthor = {Blumberger, J.},\ntitle = {{Electron transfer and transport through multi-heme proteins:\nrecent progress and future directions}},\njournal = {{Curr. Opin. Chem. Biol.}},\nvolume = {47},\npages = {24-31},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2018},\ntype = {Journal Article},\ndoi = {10.1016\/j.cbpa.2018.06.021}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/jacs.7b08831' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        X. Jiang, Z. Futera, M. E. Ali, F. Gajdos, G. F. von Rudorff, A. Carof, M. Breuer, and J. Blumberger, &#8220;Cysteine linkages accelerate electron flow through tetra-heme protein STC,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 139, p. 17237\u201317240, 2017. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_64\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_64_block\">\n<pre><code class=\"tex bibtex\">@article{Jiang17,\nauthor = {Jiang, X. and Futera, Z. and Ali, Md. E. and Gajdos, F.\nand Rudorff, G. F. von and Carof, A. and Breuer, M.\nand Blumberger, J.},\ntitle = {{Cysteine linkages accelerate electron flow through tetra-heme\nprotein STC}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {139},\npages = {17237--17240},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2017},\ntype = {Journal Article},\ndoi = {10.1021\/jacs.7b08831}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/jacs.2c02709' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        X. Jiang, Z. Futera, M. E. Ali, F. Gajdos, G. F. von Rudorff, A. Carof, M. Breuer, and J. Blumberger, &#8220;Correction to &#8220;Cysteine linkages accelerate electron flow through tetra-heme protein STC&#8221;,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 144, pp. 7010-7012, 2017. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_65\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_65_block\">\n<pre><code class=\"tex bibtex\">@article{Jiang17corr,\nauthor = {Jiang, X. and Futera, Z. and Ali, Md. E. and Gajdos, F.\nand Rudorff, G. F. von and Carof, A. and Breuer, M.\nand Blumberger, J.},\ntitle = {{Correction to ``Cysteine linkages accelerate electron flow through tetra-heme\nprotein STC\"}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {144},\npages = {7010-7012},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2017},\ntype = {Journal Article},\ndoi = {10.1021\/jacs.2c02709}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1073\/pnas.1716813114' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        M. Breuer, K. M. Rosso, and J. Blumberger, &#8220;Redox potentials in the decaheme cytochrome MtrF: Poisson\u2013Boltzmann vs. molecular dynamics simulations,&#8221; <span style=\"font-style: italic\">Proc. Nat. Acad. Sci. USA<\/span>, vol. 114, p. E10028, 2017. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_66\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_66_block\">\n<pre><code class=\"tex bibtex\">@article{Breuer17,\nauthor = {Breuer, M. and Rosso, K. M. and Blumberger, J.},\ntitle = {{Redox potentials in the decaheme cytochrome MtrF: Poisson\u2013Boltzmann\nvs. molecular dynamics simulations}},\njournal = {{Proc. Nat. Acad. Sci. USA}},\nvolume = {114},\npages = {E10028},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2017},\ntype = {Journal Article},\ndoi = {10.1073\/pnas.1716813114}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1016\/j.bpj.2015.10.038' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        M. Breuer, K. M. Rosso, and J. Blumberger, &#8220;Flavin binding to the deca-heme cytochrome MtrC: Insights from computational molecular simulation,&#8221; <span style=\"font-style: italic\">Biophys. J.<\/span>, vol. 109, pp. 2614-2624, 2015. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_81\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_81_block\">\n<pre><code class=\"tex bibtex\">@article{Breuer15bj,\nauthor = {Breuer, M. and Rosso, K. M. and Blumberger, J.},\ntitle = {{Flavin binding to the deca-heme cytochrome MtrC: Insights from computational molecular simulation}},\njournal = {{Biophys. J.}},\nvolume = {109},\npages = {2614-2624},\nyear = {2015},\nkeywords= {B4. Electron Transfer: Proteins},\ndoi = {10.1016\/j.bpj.2015.10.038}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.chemrev.5b00298' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, &#8220;Recent advances in the theory and molecular simulation of biological electron transfer reactions,&#8221; <span style=\"font-style: italic\">Chem. Rev.<\/span>, vol. 115, pp. 11191-11238, 2015. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_82\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_82_block\">\n<pre><code class=\"tex bibtex\">@article{Blumberger15,\nauthor = {Blumberger, J.},\ntitle = {{Recent advances in the theory and molecular simulation of biological electron transfer reactions}},\njournal = {{Chem. Rev.}},\nvolume = {115},\npages = {11191-11238},\nyear = {2015},\nkeywords= {B4. Electron Transfer: Proteins},\ndoi = {10.1021\/acs.chemrev.5b00298}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1098\/rsif.2014.1117' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        M. Breuer, K. M. Rosso, J. Blumberger, and J. N. Butt, &#8220;Multi-heme Cytochromes in Shewanella oneidensis MR-1: Structures, Functions and Opportuntities,&#8221; <span style=\"font-style: italic\">J. R. Soc. Interface<\/span>, vol. 12, p. 20141117, 2015. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_86\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_86_block\">\n<pre><code class=\"tex bibtex\">@article{Breuer15,\nauthor = {Breuer, M. and Rosso, K. M. and Blumberger, J. and Butt, J. N.},\ntitle = {{Multi-heme Cytochromes in Shewanella oneidensis MR-1: Structures, Functions and Opportuntities}},\njournal = {{J. R. Soc. Interface}},\nvolume = {12},\npages = {20141117},\nyear = {2015},\nkeywords={B4. Electron Transfer: Proteins},\ndoi = {10.1098\/rsif.2014.1117}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1073\/pnas.1316156111' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        M. Breuer, K. M. Rosso, and J. Blumberger, &#8220;Electron flow in multi-heme bacterial cytochromes is a balancing act between heme electronic interaction and redox potentials,&#8221; <span style=\"font-style: italic\">Proc. Nat. Acad. Sci. USA<\/span>, vol. 111, p. 611, 2014. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_93\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_93_block\">\n<pre><code class=\"tex bibtex\">@article{Breuer14,\nauthor = {Breuer, M. and Rosso, K. M. and Blumberger, J.},\ntitle = {{Electron flow in multi-heme bacterial cytochromes is a balancing act between heme electronic interaction and redox potentials}},\njournal = {{Proc. Nat. Acad. Sci. USA}},\nvolume = {111},\npages = {611},\nyear = {2014},\nkeywords={B4. Electron Transfer: Proteins},\ndoi = {10.1073\/pnas.1316156111}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/jp209175j' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        V. Tipmanee and J. Blumberger, &#8220;Kinetics of the terminal electron transfer step in cytochrome c oxidase,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. B<\/span>, vol. 116, p. 1876, 2012. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_100\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_100_block\">\n<pre><code class=\"tex bibtex\">@article{Tipmanee12,\nauthor = {Tipmanee, V. and Blumberger, J.},\ntitle = {{Kinetics of the terminal electron transfer step in cytochrome c oxidase}},\njournal = {{J. Phys. Chem. B}},\nvolume = {116},\npages = {1876},\nyear = {2012},\nkeywords={B4. Electron Transfer: Proteins},\ndoi = {10.1021\/jp209175j}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1042\/BST20120139' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        M. Breuer, P. Zarzycki, L. Shi, T. A. Clarke, M. Edwards, J. Butt, D. J. Richardson, J. K. Fredrickson, J. M. Zachara, J. Blumberger, and K. M. Rosso, &#8220;Molecular Structure and Free Energy Landscape for Electron Transport in the Deca-Heme Cytochrome MtrF,&#8221; <span style=\"font-style: italic\">Biochem. Soc. Trans.<\/span>, vol. 40, p. 1198, 2012. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_103\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_103_block\">\n<pre><code class=\"tex bibtex\">@article{Breuer12bst,\nauthor = {Breuer, M. and Zarzycki, P. and Shi, L. and Clarke, T. A. and Edwards, M. and Butt, J. and Richardson, D. J. and Fredrickson, J. K. and Zachara, J. M. and Blumberger, J. and Rosso, K. M. },\ntitle = {{Molecular Structure and Free Energy Landscape for Electron Transport in the Deca-Heme Cytochrome MtrF}},\njournal = {{Biochem. Soc. Trans.}},\nvolume = {40},\npages = {1198},\nyear = {2012},\nkeywords={B4. Electron Transfer: Proteins},\ndoi = {10.1042\/BST20120139}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/ja3027696' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        M. Breuer, P. Zarzycki, J. Blumberger, and K. M. Rosso, &#8220;Thermodynamics of electron flow in the bacterial deca-heme cytochrome MtrF,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 134, p. 9868, 2012. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_104\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_104_block\">\n<pre><code class=\"tex bibtex\">@article{Breuer12jacs,\nauthor = {Breuer, M. and Zarzycki, P. and Blumberger, J. and Rosso, K. M.},\ntitle = {{Thermodynamics of electron flow in the bacterial deca-heme cytochrome MtrF}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {134},\npages = { 9868},\nyear = {2012},\nkeywords={B4. Electron Transfer: Proteins},\ndoi = {10.1021\/ja3027696}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/ja1110706' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        M. Alfonso-Prieto, H. Oberhofer, M. L. Klein, C. Rovira, and J. Blumberger, &#8220;Proton Transfer Drives Protein Radical Formation in Helicobacter pylori Catalase but Not in Penicillium vitale Catalase,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 133, p. 4285, 2011. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_111\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_111_block\">\n<pre><code class=\"tex bibtex\">@article{Alfonso-Prieto11,\nauthor = {Alfonso-Prieto, M. and Oberhofer, H. and Klein, M. L. and Rovira, C. and Blumberger, J.},\ntitle = {{Proton Transfer Drives Protein Radical Formation in Helicobacter pylori Catalase but Not in Penicillium vitale Catalase}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {133},\npages = {4285},\nyear = {2011},\nkeywords={B4. Electron Transfer: Proteins},\ndoi = {10.1021\/ja1110706}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/ja107876p' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        V. Tipmanee, H. Oberhofer, M. Park, K. S. Kim, and J. Blumberger, &#8220;Prediction of Reorganization Free Energies for Biological Electron Transfer: A Comparative Study of Ru-Modified Cytochromes and a 4-Helix Bundle Protein,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 132, p. 17032, 2010. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_112\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_112_block\">\n<pre><code class=\"tex bibtex\">@article{Tipmanee10,\nauthor = {Tipmanee, V. and Oberhofer, H. and Park, M. and Kim, K. S. and Blumberger, J.},\ntitle = {{Prediction of Reorganization Free Energies for Biological Electron Transfer: A Comparative Study of Ru-Modified Cytochromes and a 4-Helix Bundle Protein}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {132},\npages = {17032},\nyear = {2010},\nkeywords={B4. Electron Transfer: Proteins},\ndoi = {10.1021\/ja107876p}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1039\/B807444E' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, &#8220;Free energies for biological electron transfer from QM\/MM calculation: method, application and critical assessment,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys<\/span>, vol. 10, p. 5651, 2008. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_121\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_121_block\">\n<pre><code class=\"tex bibtex\">@article{Blumberger08pccp,\nauthor = {Blumberger, J.},\ntitle = {{Free energies for biological electron transfer from QM\/MM calculation: method, application and critical assessment}},\njournal = {{Phys. Chem. Chem. Phys}},\nvolume = {10},\npages = {5651},\nyear = {2008},\nkeywords={B4. Electron Transfer: Proteins},\ndoi = {10.1039\/B807444E}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/ja063852t' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger and M. L. Klein, &#8220;Reorganization free energies for long-range electron transfer in a porphyrin-binding four-helix bundle protein,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 128, p. 13854, 2006. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_128\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_128_block\">\n<pre><code class=\"tex bibtex\">@article{Blumberger06jacs,\nauthor = {Blumberger, J. and Klein, M. L.},\ntitle = {{Reorganization free energies for long-range electron transfer in a porphyrin-binding four-helix bundle protein}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {128},\npages = {13854},\nyear = {2006},\nkeywords={B4. Electron Transfer: Proteins},\ndoi = {10.1021\/ja063852t}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<\/ul>\n<h3 class=\"papercite\">B5. Electron Transfer: Aqueous solutions<\/h3>\n<ul class=\"papercite_bibliography\">\n<li>           <a href='http:\/\/dx.doi.org\/10.1002\/anie.200906455' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        H. Oberhofer and J. Blumberger, &#8220;Insight into the mechanism of the Ru2+ &#8211; Ru3+ electron self-exchange reaction from quantitative rate calculations,&#8221; <span style=\"font-style: italic\">Angew. Chem. Int. Ed.<\/span>, vol. 49, p. 3631, 2010. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_113\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_113_block\">\n<pre><code class=\"tex bibtex\">@article{Oberhofer10acie,\nauthor = {Oberhofer, H. and Blumberger, J.},\ntitle = {{Insight into the mechanism of the Ru2+ - Ru3+ electron self-exchange reaction from quantitative rate calculations}},\njournal = {{Angew. Chem. Int. Ed.}},\nvolume = {49},\npages = {3631},\nyear = {2010},\nkeywords={B5. Electron Transfer: Aqueous solutions},\ndoi = {10.1002\/anie.200906455}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1080\/00268970802220112' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger and G. Lamoureux, &#8220;Reorganization free energies and quantum corrections for a model electron self-exchange reaction: comparison of polarizable and non-polarizable solvent models,&#8221; <span style=\"font-style: italic\">Mol. Phys.<\/span>, vol. 106, p. 1597, 2008. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_120\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_120_block\">\n<pre><code class=\"tex bibtex\">@article{Blumberger08mp,\nauthor = {Blumberger, J. and Lamoureux, G.},\ntitle = {{Reorganization free energies and quantum corrections for a model electron self-exchange reaction: comparison of polarizable and non-polarizable solvent models}},\njournal = {{Mol. Phys.}},\nvolume = {106},\npages = {1597},\nyear = {2008},\nkeywords={B5. Electron Transfer: Aqueous solutions},\ndoi = {10.1080\/00268970802220112}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<\/ul>\n<h3 class=\"papercite\">C1. Redox reactions: Methodology<\/h3>\n<ul class=\"papercite_bibliography\">\n<li>           <a href='http:\/\/dx.doi.org\/10.1063\/1.2162881' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, I. Tavernelli, M. L. Klein, and M. Sprik, &#8220;Diabatic free energy curves and coordination fluctuations for the aqueous Ag$^+$\/Ag$^2+$ redox couple: A biased Born-Oppenheimer molecular dynamics investigation,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 124, p. 64507, 2006. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_125\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_125_block\">\n<pre><code class=\"tex bibtex\">@article{Blumberger06jcp,\nauthor = {Blumberger, J. and Tavernelli, I. and Klein, M. L. and Sprik, M.},\ntitle = {{Diabatic free energy curves and coordination fluctuations for the aqueous Ag$^+$\/Ag$^2+$ redox couple: A biased Born-Oppenheimer molecular dynamics investigation}},\njournal = {{J. Chem. Phys.}},\nvolume = {124},\npages = {64507},\nyear = {2006},\nkeywords={C1. Redox reactions: Methodology},\ndoi = {10.1063\/1.2162881}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>                   J. Blumberger and M. Sprik, &#8220;Redox Free Energies from Vertical Energy Gaps: Ab initio Molecular Dynamics Implementation,&#8221; <span style=\"font-style: italic\">Springer Lect. Notes Phys.<\/span>, vol. 704, p. 467, 2006. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_127\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_127_block\">\n<pre><code class=\"tex bibtex\">@article{Blumberger06lnp,\nauthor = {Blumberger, J. and Sprik, M.},\ntitle = {{Redox Free Energies from Vertical Energy Gaps: Ab initio Molecular Dynamics Implementation}},\njournal = {{Springer Lect. Notes Phys.}},\nvolume = {704 },\npages = {467},\nyear = {2006},\nkeywords={C1. Redox reactions: Methodology}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/jp036610d' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger and M. Sprik, &#8220;Free energy of oxidation of metal aqua ions by an enforced change of coordination,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. B<\/span>, vol. 108, p. 6529, 2004. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_134\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_134_block\">\n<pre><code class=\"tex bibtex\">@article{Blumberger04jpcb,\nauthor = {Blumberger, J. and Sprik, M.},\ntitle = {{Free energy of oxidation of metal aqua ions by an enforced change of coordination}},\njournal = {{J. Phys. Chem. B}},\nvolume = {108},\npages = {6529},\nyear = {2004},\nkeywords={C1. Redox reactions: Methodology},\ndoi = {10.1021\/jp036610d}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<\/ul>\n<h3 class=\"papercite\">C2. Redox reactions: Aqueous transition metal ions<\/h3>\n<ul class=\"papercite_bibliography\">\n<li>           <a href='http:\/\/dx.doi.org\/10.1039\/D0CP90091E' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, M. -P. Gaigeot, M. Sulpizi, and R. Vuilleumier, &#8220;Editorial: Frontiers in molecular simulation of solvated ions, molecules and interfaces,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys.<\/span>, vol. 22, pp. 10393-10396, 2020. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_45\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_45_block\">\n<pre><code class=\"tex bibtex\">@article{Blumberger20,\nauthor = {Blumberger, J. and Gaigeot, M.-P. and Sulpizi, M and Vuilleumier, R.},\ntitle = {{Editorial: Frontiers in molecular simulation of solvated ions,\nmolecules and interfaces}},\njournal = {{Phys. Chem. Chem. Phys.}},\nvolume = {22},\npages = {10393-10396},\nkeywords = {C2. Redox reactions: Aqueous transition metal ions},\nyear = {2020},\ntype = {Journal Article},\ndoi = {10.1039\/D0CP90091E}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/jp5012389' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        D. Yepes, R. Seidel, B. Winter, J. Blumberger, and P. Jaque, &#8220;Photoemission Spectra and Density Functional Theory Calculations of 3d Transition Metal Aqua Complexes (Ti-Cu) in Aqueous Solution,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. B<\/span>, vol. 118, p. 6850, 2014. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_94\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_94_block\">\n<pre><code class=\"tex bibtex\">@article{Yepes14,\nauthor = {Yepes, D. and Seidel, R. and Winter, B. and Blumberger, J. and Jaque, P.},\ntitle = {{Photoemission Spectra and Density Functional Theory Calculations of 3d Transition Metal Aqua Complexes (Ti-Cu) in Aqueous Solution}},\njournal = {{J. Phys. Chem. B}},\nvolume = {118},\npages = {6850},\nyear = {2014},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1021\/jp5012389}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/jp101527v' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Moens, R. Seidel, P. Geerlings, M. Faubel, B. Winter, and J. Blumberger, &#8220;Energy Levels and Redox Properties of Aqueous Mn$^2+\/3+$ from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. B<\/span>, vol. 114, p. 9173, 2010. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_115\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_115_block\">\n<pre><code class=\"tex bibtex\">@article{Moens10,\nauthor = {Moens, J. and Seidel, R. and Geerlings, P. and Faubel, M. and Winter, B. and Blumberger, J.},\ntitle = {{Energy Levels and Redox Properties of Aqueous Mn$^2+\/3+$ from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation}},\njournal = {{J. Phys. Chem. B}},\nvolume = {114},\npages = {9173},\nyear = {2010},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1021\/jp101527v}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/ja9047834' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        R. Seidel, M. Faubel, B. Winter, and J. Blumberger, &#8220;Single-ion reorganization free energy of aqueous Ru(bpy)$_3^2+\/3+$ and Ru(H$_2$O)$_6^2+\/3+$ from photoemission spectroscopy and density functional molecular dynamics simulation,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 131, p. 16127, 2009. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_116\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_116_block\">\n<pre><code class=\"tex bibtex\">@article{Seidel09,\nauthor = {Seidel, R. and Faubel, M. and Winter, B. and Blumberger, J.},\ntitle = {{Single-ion reorganization free energy of aqueous Ru(bpy)$_3^2+\/3+$ and Ru(H$_2$O)$_6^2+\/3+$ from photoemission spectroscopy and density functional molecular dynamics simulation}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {131},\npages = {16127},\nyear = {2009},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1021\/ja9047834}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/jp203997p' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        R. Seidel, S. Thurmer, J. Moens, P. Geerlings, J. Blumberger, and B. Winter, &#8220;Valence photoemission spectra of aqueous Fe2+\/3+ and [Fe(CN)6]4-\/3- and their interpretation by DFT calculations,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. B<\/span>, vol. 115, p. 11671, 2011. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_117\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_117_block\">\n<pre><code class=\"tex bibtex\">@article{Seidel11,\nauthor = {Seidel, R. and S. Thurmer and J. Moens and P. Geerlings\nand J. Blumberger and B. Winter},\ntitle = {{Valence photoemission spectra of aqueous Fe2+\/3+ and [Fe(CN)6]4-\/3- and their interpretation by DFT calculations}},\njournal = {{J. Phys. Chem. B}},\nvolume = {115},\npages = {11671},\nyear = {2011},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1021\/jp203997p}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/ja805471a' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, &#8220;Cu+aq\/Cu2+aq redox reaction exhibits strong non-linear solvent response due to change in coordination number,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 130, p. 16065, 2008. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_122\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_122_block\">\n<pre><code class=\"tex bibtex\">@article{Blumberger08jacs,\nauthor = {Blumberger, J.},\ntitle = {{Cu+aq\/Cu2+aq redox reaction exhibits strong non-linear solvent response due to change in coordination number}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {130},\npages = {16065},\nyear = {2008},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1021\/ja805471a}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1063\/1.2737047' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        Y. Tateyama, J. Blumberger, T. Ohno, and M. Sprik, &#8220;Free energy calculation of water addition coupled to reduction of aqueous RuO4-,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 126, p. 204506, 2007. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_123\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_123_block\">\n<pre><code class=\"tex bibtex\">@article{Tateyama07,\nauthor = {Tateyama, Y. and Blumberger, J. and Ohno, T. and Sprik, M.},\ntitle = {{Free energy calculation of water addition coupled to reduction of aqueous RuO4-}},\njournal = {{J. Chem. Phys.}},\nvolume = {126},\npages = {204506},\nyear = {2007},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1063\/1.2737047}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1007\/s00214-005-0058-0' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger and M. Sprik, &#8220;Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+\/Ru3+ redox reaction,&#8221; <span style=\"font-style: italic\">Theor. Chem. Acc.<\/span>, vol. 115, p. 113, 2006. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_126\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_126_block\">\n<pre><code class=\"tex bibtex\">@article{Blumberger06tca,\nauthor = {Blumberger, J. and Sprik, M.},\ntitle = {{Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+\/Ru3+ redox reaction}},\njournal = {{Theor. Chem. Acc.}},\nvolume = {115},\npages = {113},\nyear = {2006},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1007\/s00214-005-0058-0}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>                   Y. Tateyama, J. Blumberger, M. Sprik, and I. Tavernelli, &#8220;Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 122, p. 234505, 2005. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_131\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_131_block\">\n<pre><code class=\"tex bibtex\">@article{Tateyama05,\nauthor = {Tateyama, Y. and Blumberger, J. and Sprik, M. and Tavernelli, I.},\ntitle = {{Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes}},\njournal = {{J. Chem. Phys.}},\nvolume = {122},\npages = {234505},\nyear = {2005},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1016\/j.cpc.2005.03.059' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, Y. Tateyama, and M. Sprik, &#8220;Ab initio molecular dynamics simulation of redox reactions in solution,&#8221; <span style=\"font-style: italic\">Comp. Phys. Comm.<\/span>, vol. 169, p. 256, 2005. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_132\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_132_block\">\n<pre><code class=\"tex bibtex\">@article{Blumberger05cpc,\nauthor = {Blumberger, J. and Tateyama, Y. and Sprik, M.},\ntitle = {{Ab initio molecular dynamics simulation of redox reactions in solution}},\njournal = {{Comp. Phys. Comm.}},\nvolume = {169},\npages = {256},\nyear = {2005},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1016\/j.cpc.2005.03.059}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/jp0455879' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger and M. Sprik, &#8220;Ab initio molecular dynamics simulation of the aqueous Ru2+\/Ru3+ redox reaction: The Marcus perspective,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. B<\/span>, vol. 109, p. 6793, 2005. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_133\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_133_block\">\n<pre><code class=\"tex bibtex\">@article{Blumberger05jpcb,\nauthor = {Blumberger, J. and Sprik, M.},\ntitle = {{Ab initio molecular dynamics simulation of the aqueous Ru2+\/Ru3+ redox reaction: The Marcus perspective}},\njournal = {{J. Phys. Chem. B}},\nvolume = {109},\npages = {6793},\nyear = {2005},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1021\/jp0455879}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/ja0390754' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, L. Bernasconi, I. Tavernelli, R. Vuilleumier, and M. Sprik, &#8220;Electronic structure and solvation of copper and silver ions: A theoretical picture of a model aqueous redox reaction,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 126, p. 3928, 2004. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_135\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_135_block\">\n<pre><code class=\"tex bibtex\">@article{Blumberger04jacs,\nauthor = {Blumberger, J. and Bernasconi, L. and Tavernelli, I. and Vuilleumier, R. and Sprik, M.},\ntitle = {{Electronic structure and solvation of copper and silver ions: A theoretical picture of a model aqueous redox reaction}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {126},\npages = {3928},\nyear = {2004},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1021\/ja0390754}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1063\/1.1818676' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        L. Bernasconi, J. Blumberger, M. Sprik, and R. Vuilleumier, &#8220;Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 121, p. 11885, 2004. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_136\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_136_block\">\n<pre><code class=\"tex bibtex\">@article{Bernasconi04jcp,\nauthor = {Bernasconi, L. and Blumberger, J. and Sprik, M. and\nVuilleumier, R.},\ntitle = {{Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions}},\njournal = {{J. Chem. Phys.}},\nvolume = {121},\npages = {11885},\nyear = {2004},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1063\/1.1818676}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<\/ul>\n<h3 class=\"papercite\">D1. Ligand diffusion and binding: Methodology<\/h3>\n<ul class=\"papercite_bibliography\">\n<li>           <a href='http:\/\/dx.doi.org\/10.1016\/bs.mie.2016.05.039' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        P. Wang, D. De Sancho, R. B. Best, and J. Blumberger, &#8220;Chapter 13: Computation of rate constants for diffusion of small ligands to and from buried protein active sites,&#8221; <span style=\"font-style: italic\">Methods in Enzymology<\/span>, vol. 578, pp. 299-326, 2016. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_79\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_79_block\">\n<pre><code class=\"tex bibtex\">@article{Wang16,\nauthor = {Wang, P. and De Sancho, D. and Best, R. B.\nand Blumberger, J.},\ntitle = {{Chapter 13: Computation of rate constants for diffusion\nof small ligands to and from buried protein\nactive sites}},\njournal = {{Methods in Enzymology}},\nvolume = {578},\npages = {299-326},\nyear = {2016},\nkeywords= {D1. Ligand diffusion and binding: Methodology},\ndoi = {10.1016\/bs.mie.2016.05.039}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/ct5011455' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        D. De Sancho, A. Kubas, P. Wang, J. Blumberger, and R. B. Best, &#8220;Identification of Mutational Hot Spots for Substrate Diffusion: Application to Myoglobin,&#8221; <span style=\"font-style: italic\">J. Chem. Theory Comput.<\/span>, vol. 11, p. 1919, 2015. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_83\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_83_block\">\n<pre><code class=\"tex bibtex\">@article{DeSancho15,\nauthor = {De Sancho, D. and Kubas, A. and Wang, P. and Blumberger, J. and Best, R. B.},\ntitle = {{Identification of Mutational Hot Spots for\nSubstrate Diffusion: Application\nto Myoglobin}},\njournal = {{J. Chem. Theory Comput.}},\nvolume = {11},\npages = {1919},\nyear = {2015},\nkeywords= {D1. Ligand diffusion and binding: Methodology},\ndoi = {10.1021\/ct5011455}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/ja109712q' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        P. Wang, R. B. Best, and J. Blumberger, &#8220;Multiscale Simulation Reveals Multiple Pathways for H$_2$ and O$_2$ Transport in a [NiFe]-Hydrogenase,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 133, p. 3548, 2011. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_105\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_105_block\">\n<pre><code class=\"tex bibtex\">@article{Wang11jacs,\nauthor = {Wang, P. and Best, R. B. and Blumberger, J.},\ntitle = {{Multiscale Simulation Reveals Multiple Pathways for H$_2$ and O$_2$ Transport in a [NiFe]-Hydrogenase}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {133},\npages = {3548},\nyear = {2011},\nkeywords={D1. Ligand diffusion and binding: Methodology},\ndoi = {10.1021\/ja109712q}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<\/ul>\n<h3 class=\"papercite\">D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin<\/h3>\n<ul class=\"papercite_bibliography\">\n<li>           <a href='http:\/\/dx.doi.org\/10.1038\/nchem.2592' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        A. Kubas, C. Orain, D. De Sancho, L. Saujet, M. Sensi, C. Gauquelin, I. Meynial-Salles, P. Soucaille, H. Bottin, C. Baffert, V. Fourmond, R. B. Best, J. Blumberger, and C. Leger, &#8220;Mechanism of O2 diffusion and reduction in FeFe hydrogenase,&#8221; <span style=\"font-style: italic\">Nature Chemistry<\/span>, vol. 9, pp. 88-95, 2017. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_73\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_73_block\">\n<pre><code class=\"tex bibtex\">@article{Kubas17,\nauthor = {Kubas, A. and Orain, C. and De Sancho, D. and\nSaujet, L. and Sensi, M. and Gauquelin, C. and\nMeynial-Salles, I. and Soucaille, P. and Bottin, H.\nand Baffert, C. and Fourmond, V. and Best, R. B.\nand Blumberger, J. and Leger, C.},\ntitle = {{Mechanism of O2 diffusion and reduction in FeFe\nhydrogenase}},\njournal = {{Nature Chemistry}},\nvolume = {9},\npages = {88-95},\nyear = {2017},\nkeywords= {D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},\ndoi = {10.1038\/nchem.2592}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1038\/nchem.1892' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        V. Fourmond, C. Greco, K. Sybirna, C. Baffert, P. Wang, P. Ezanno, M. Montefiori, M. Bruschi, I. Meynial-Salles, P. Soucaille, J. Blumberger, H. Bottin, D. L. Gioia, and C. Leger, &#8220;The oxidative inactivation of FeFe hydrogenase reveals the plasticity of the H-cluster,&#8221; <span style=\"font-style: italic\">Nature Chemistry<\/span>, vol. 6, p. 336, 2014. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_87\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_87_block\">\n<pre><code class=\"tex bibtex\">@article{Fourmond14,\nauthor = {V. Fourmond and C. Greco and K. Sybirna and C. Baffert and P. Wang and P. Ezanno and M. Montefiori and M. Bruschi and I. Meynial-Salles and P. Soucaille and J. Blumberger and H. Bottin and L. De Gioia and Leger, C.},\ntitle = {{The oxidative inactivation of FeFe hydrogenase reveals the plasticity of the H-cluster}},\njournal = {{Nature Chemistry}},\nvolume = {6},\npages = {336},\nyear = {2014},\nkeywords={D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},\ndoi = {10.1038\/nchem.1892}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1002\/anie.201400534' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        A. Kubas, D. D. Sancho, R. Best, and J. Blumberger, &#8220;Aerobic damage of [FeFe] hydrogenases: activation barriers for O2 chemical attachment,&#8221; <span style=\"font-style: italic\">Angew. Chem. Int. Ed.<\/span>, vol. 53, pp. 4081-4084, 2014. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_88\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_88_block\">\n<pre><code class=\"tex bibtex\">@article{Kubas14acie,\nauthor = {Kubas, A. and Sancho, D. De and Best, R. and Blumberger, J.},\ntitle = {{Aerobic damage of [FeFe] hydrogenases: activation barriers for O2 chemical attachment}},\njournal = {{Angew. Chem. Int. Ed.}},\nvolume = {53},\npages = {4081-4084},\nyear = {2014},\nkeywords={D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},\ndoi = {10.1002\/anie.201400534}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1039\/C4EE01848F' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        C. Greco, V. Fourmond, C. Baffert, P. Wang, S. Dementin, P. Bertrand, M. Bruschi, J. Blumberger, L. de Gioia, and C. Leger, &#8220;Combining experimental and theoretical methods to learn about the reactivity of gas-processing metalloenzymes,&#8221; <span style=\"font-style: italic\">Energy Environ. Sci.<\/span>, vol. 7, p. 3543, 2014. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_90\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_90_block\">\n<pre><code class=\"tex bibtex\">@article{Greco14,\nauthor = {Greco, C. and Fourmond, V. and Baffert, C. and Wang, P. and Dementin, S. and Bertrand, P. and Bruschi, M. and Blumberger, J. and Gioia, L. de and Leger, C.},\ntitle = {{Combining experimental and theoretical methods to learn about the reactivity of gas-processing metalloenzymes}},\njournal = {{Energy Environ. Sci.}},\nvolume = {7},\npages = {3543},\nyear = {2014},\nkeywords={D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},\ndoi = {10.1039\/C4EE01848F}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/ja403110s' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        P. Wang, M. Bruschi, L. De Gioia, and J. Blumberger, &#8220;Uncovering a dynamically formed substrate access tunnel in carbon monoxide dehydrogenase\/acetyl-CoA synthase,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 135, p. 9493, 2013. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_95\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_95_block\">\n<pre><code class=\"tex bibtex\">@article{Wang13,\nauthor = {Wang, P. and Bruschi, M. and De Gioia, L. and Blumberger, J.},\ntitle = {{Uncovering a dynamically formed substrate access tunnel in carbon monoxide dehydrogenase\/acetyl-CoA synthase}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {135},\npages = {9493},\nyear = {2013},\nkeywords={D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},\ndoi = {10.1021\/ja403110s}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1073\/pnas.1121176109' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        P. Wang and J. Blumberger, &#8220;Mechanistic insight into the blocking of CO diffusion in [NiFe]-hydrogenase mutants through multiscale simulation,&#8221; <span style=\"font-style: italic\">Proc. Natl. Acad. Sci. USA<\/span>, vol. 109, p. 6399, 2012. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_99\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_99_block\">\n<pre><code class=\"tex bibtex\">@article{Wang12pnas,\nauthor = {Wang, P. and Blumberger, J.},\ntitle = {{Mechanistic insight into the blocking of CO diffusion in [NiFe]-hydrogenase mutants through multiscale simulation}},\njournal = {{Proc. Natl. Acad. Sci. USA}},\nvolume = {109},\npages = {6399},\nyear = {2012},\nkeywords={D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},\ndoi = {10.1073\/pnas.1121176109}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1039\/C0CP02098B' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        P. Wang, R. B. Best, and J. Blumberger, &#8220;A microscopic model for gas diffusion dynamics in a [NiFe]-hydrogenase,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys<\/span>, vol. 13, p. 7708, 2011. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_106\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_106_block\">\n<pre><code class=\"tex bibtex\">@article{Wang11pccp,\nauthor = {Wang, P. and Best, R. B. and Blumberger, J.},\ntitle = {{A microscopic model for gas diffusion dynamics in a [NiFe]-hydrogenase}},\njournal = {{Phys. Chem. Chem. Phys}},\nvolume = {13},\npages = {7708},\nyear = {2011},\nkeywords={D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},\ndoi = {10.1039\/C0CP02098B}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1098\/rsif.2012.0569' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        P. J. Ballester, M. Mangold, N. I. Howard, M. R. L. Robinson, C. Abell, J. Blumberger, and J. B. O. Mitchell, &#8220;Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification,&#8221; <span style=\"font-style: italic\">J. R. Soc. Interface<\/span>, vol. 9, p. 3196, 2012. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_108\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_108_block\">\n<pre><code class=\"tex bibtex\">@article{Ballester12,\nauthor = {P. J. Ballester and M. Mangold and N. I. Howard and\nR. L. Marchese Robinson and C. Abell and J. Blumberger and\nJ. B. O. Mitchell},\ntitle = {{Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification}},\njournal = {{J. R. Soc. Interface}},\nvolume = {9},\npages = {3196},\nyear = {2012},\nkeywords={D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},\ndoi = {10.1098\/rsif.2012.0569}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<\/ul>\n<h3 class=\"papercite\">E. Chemical Reactions in solution and enzymes<\/h3>\n<ul class=\"papercite_bibliography\">\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/ct100715x' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        M. Mangold, L. Rolland, F. Costanzo, M. Sprik, M. Sulpizi, and J. Blumberger, &#8220;Absolute pKa values and solvation structure of amino acids from density functional based molecular dynamics simulation,&#8221; <span style=\"font-style: italic\">J. Chem. Theor. Comput.<\/span>, vol. 7, p. 1951, 2011. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_107\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_107_block\">\n<pre><code class=\"tex bibtex\">@article{Mangold11,\nauthor = {Mangold, M. and Rolland, L. and Costanzo, F. and Sprik, M. and Sulpizi, M. and Blumberger, J.},\ntitle = {{Absolute pKa values and solvation structure of amino acids from density functional based molecular dynamics simulation}},\njournal = {{J. Chem. Theor. Comput.}},\nvolume = {7},\npages = {1951},\nyear = {2011},\nkeywords={E. Chemical Reactions in solution and enzymes},\ndoi = {10.1021\/ct100715x}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/ct800480d' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        L. M. Blomberg, M. Mangold, J. B. O. Mitchell, and J. Blumberger, &#8220;Theoretical Study of the Reaction Mechanism of Streptomyces Coelicolor Type II Dehydroquinase,&#8221; <span style=\"font-style: italic\">J. Chem. Theory. Comput.<\/span>, vol. 5, p. 1284, 2009. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_119\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_119_block\">\n<pre><code class=\"tex bibtex\">@article{Blomberg09,\nauthor = {Blomberg, L. M. and Mangold, M. and Mitchell, J. B. O. and Blumberger, J.},\ntitle = {{Theoretical Study of the Reaction Mechanism of Streptomyces Coelicolor Type II Dehydroquinase}},\njournal = {{J. Chem. Theory. Comput.}},\nvolume = {5},\npages = {1284},\nyear = {2009},\nkeywords={E. Chemical Reactions in solution and enzymes},\ndoi = {10.1021\/ct800480d}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1021\/ct7000792' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, G. Lamoureux, and M. L. Klein, &#8220;Peptide hydrolysis in thermolysin: Ab-initio QM\/MM investigation of the Glu143 assisted water addition mechanism,&#8221; <span style=\"font-style: italic\">J. Chem. Theory. Comput.<\/span>, vol. 3, p. 1837, 2007. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_124\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_124_block\">\n<pre><code class=\"tex bibtex\">@article{Blumberger07,\nauthor = {Blumberger, J. and Lamoureux, G. and Klein, M. L.},\ntitle = {{Peptide hydrolysis in thermolysin: Ab-initio QM\/MM investigation of the Glu143 assisted water addition mechanism}},\njournal = {{J. Chem. Theory. Comput.}},\nvolume = {3},\npages = {1837},\nyear = {2007},\nkeywords={E. Chemical Reactions in solution and enzymes},\ndoi = {10.1021\/ct7000792}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1016\/j.cplett.2006.02.035' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger and M. L. Klein, &#8220;Revisiting the free energy profile for the nucleophilic attack of hydroxide on formamide in aqueous solution,&#8221; <span style=\"font-style: italic\">Chem. Phys. Lett.<\/span>, vol. 422, p. 210, 2006. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_129\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_129_block\">\n<pre><code class=\"tex bibtex\">@article{Blumberger06cpl,\nauthor = {Blumberger, J. and Klein, M. L.},\ntitle = {{Revisiting the free energy profile for the nucleophilic attack of hydroxide on formamide in aqueous solution}},\njournal = {{Chem. Phys. Lett.}},\nvolume = {422},\npages = {210},\nyear = {2006},\nkeywords={E. Chemical Reactions in solution and enzymes},\ndoi = {10.1016\/j.cplett.2006.02.035}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1002\/anie.200600283' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, B. Ensing, and M. L. Klein, &#8220;Formamide hydrolysis in alkaline aqueous solution: Insight from ab initio metadynamics calculations,&#8221; <span style=\"font-style: italic\">Angew. Chem. Int. Ed.<\/span>, vol. 45, p. 2893, 2006. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_130\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_130_block\">\n<pre><code class=\"tex bibtex\">@article{Blumberger06acie,\nauthor = {Blumberger, J. and Ensing, B. and Klein, M. L.},\ntitle = {{Formamide hydrolysis in alkaline aqueous solution: Insight from ab initio metadynamics calculations}},\njournal = {{Angew. Chem. Int. Ed.}},\nvolume = {45},\npages = {2893},\nyear = {2006},\nkeywords={E. Chemical Reactions in solution and enzymes},\ndoi = {10.1002\/anie.200600283}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<\/ul>\n<h3 class=\"papercite\">F. IR Spectroscopy<\/h3>\n<ul class=\"papercite_bibliography\">\n<li>                   Z. Bacic, Y. Qiu, J. Blumberger, L. Oeltjen, and M. Quack, ,&#8221; <span style=\"font-style: italic\">Faraday Disc. Chem. Soc.<\/span>, vol. 118, p. 431, 2001. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_137\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_137_block\">\n<pre><code class=\"tex bibtex\">@article{Bacic01,\nauthor = {Bacic, Z. and Qiu, Y. and Blumberger, J. and Oeltjen, L. and Quack, M.},\ntitle = {{}},\njournal = {{Faraday Disc. Chem. Soc.}},\nvolume = {118},\npages = {431},\nyear = {2001},\nkeywords={F. IR Spectroscopy},\ndoi = {}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>                   J. Blumberger, T. K. Ha, J. Paff, M. Quack, and G. Seyfang, &#8220;Time resolved FTIR detection of IR-multiphoton initiated dissociation of formic acid dimer: Evidence for a dimer with a single strong hydrogen bond,&#8221; <span style=\"font-style: italic\">SASP 2000, XII. Symposium on Atomic and Surface Physics and Related Topics<\/span>, vol. PR-11, pp. 1-4, 2000. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_138\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_138_block\">\n<pre><code class=\"tex bibtex\">@article{Blumberger00,\nauthor = {Blumberger, J. and Ha, T. K. and Paff, J. and Quack, M. and Seyfang, G.},\ntitle = {{Time resolved FTIR detection of IR-multiphoton initiated dissociation of formic acid dimer: Evidence for a dimer with a single strong hydrogen bond}},\njournal = {{SASP 2000, XII. Symposium on Atomic and Surface Physics and Related Topics}},\nvolume = {PR-11},\npages = {1-4},\nyear = {2000},\nkeywords={F. IR Spectroscopy},\ndoi = {}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<\/ul>\n<h3 class=\"papercite\">G. Editorials<\/h3>\n<ul class=\"papercite_bibliography\">\n<li>           <a href='http:\/\/dx.doi.org\/10.1039\/C1CP90044G' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, F. Baletto, and A. Shluger, &#8220;1st TYC workshop on energy materials,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys<\/span>, vol. 13, p. 7602, 2011. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_109\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_109_block\">\n<pre><code class=\"tex bibtex\">@article{Blumberger11,\nauthor = {Blumberger, J. and Baletto, F. and Shluger, A.},\ntitle = {{1st TYC workshop on energy materials}},\njournal = {{Phys. Chem. Chem. Phys}},\nvolume = {13},\npages = {7602},\nyear = {2011},\nkeywords={G. Editorials},\ndoi = {10.1039\/C1CP90044G}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<li>           <a href='http:\/\/dx.doi.org\/10.1039\/C2CP90214A' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        F. Baletto, J. Blumberger, and A. Shluger, &#8220;2nd TYC workshop on energy materials,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys<\/span>, vol. 15, p. 4475, 2013. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_110\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_110_block\">\n<pre><code class=\"tex bibtex\">@article{Baletto13,\nauthor = {Baletto, F. and Blumberger, J. and Shluger, A.},\ntitle = {{2nd TYC workshop on energy materials}},\njournal = {{Phys. Chem. Chem. Phys}},\nvolume = {15},\npages = {4475},\nyear = {2013},\nkeywords={G. Editorials},\ndoi = {10.1039\/C2CP90214A}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<\/ul>\n<h3 class=\"papercite\">H. Roadmaps<\/h3>\n<ul class=\"papercite_bibliography\">\n<li>           <a href='http:\/\/dx.doi.org\/10.1088\/2515-7655\/ad7404' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. C. Blakesley, R. S. Bonilla, M. Freitag, A. Ganose, N. Gasparini, P. Kaienburg, G. Koutsourakis, J. D. Major, J. Nelson, N. K. Noel, B. Roose, J. S. Yun, S. Aliwell, P. Altermatt, T. Ameri, V. Andrei, A. Armin, D. Bagnis, J. Baker, H. Beath, M. Bellanger, P. Berrouard, J. Blumberger, S. Boden, H. Bronstein, M. J. Carnie, C. Case, F. A. Castro, Y. Chang, E. Chao, T. M. Clarke, G. Cooke, P. Docampo, K. Durose, J. Durrant, M. Filip, R. H. Friend, J. M. Frost, E. Gibson, A. J. Gillett, P. Goddard, S. Habisreutinger, M. Heeney, A. D. Hendsbee, L. C. Hirst, S. Islam, I. Jayawardena, M. Johnston, M. Kauer, J. Kettle, J. Kim, D. Lamb, D. G. Lidzey, J. Lim, R. Mackenzie, N. Mason, I. McCulloch, K. McKenna, S. Meier, P. Meredith, G. Morse, J. Murphy, C. Nicklin, P. Ortega-Arriaga, T. Osterberg, J. Patel, A. Peaker, M. Riede, M. Rush, J. Ryan, D. O. Scanlon, P. Skabara, F. So, H. J. Snaith, L. Steier, J. Thiesbrummel, A. Troisi, C. Underwood, K. Walzer, T. M. Watson, M. Walls, A. Walsh, L. D. Whalley, B. Winchester, S. Stranks, and R. Hoye, &#8220;Roadmap on Established and Emerging Photovoltaics for Sustainable Energy Conversion,&#8221; <span style=\"font-style: italic\">J. Phys.: Energy<\/span>, 2024. <br \/>    <a href=\"javascript:void(0)\" id=\"papercite_15\" class=\"papercite_toggle\">[Bibtex]<\/a>\n<div class=\"papercite_bibtex\" id=\"papercite_15_block\">\n<pre><code class=\"tex bibtex\">@article{Blakesley24,\nauthor={Blakesley, James C and Bonilla, Ruy Sebastian and Freitag, Marina and Ganose, Alex and Gasparini, Nicola and Kaienburg, Pascal and Koutsourakis, George and Major, Jonathan D and Nelson, Jenny and Noel, Nakita K and Roose, Bart and Yun, Jae Sung and Aliwell, Simon and Altermatt, Pietro and Ameri, Tayebeh and Andrei, Virgil and Armin, Ardalan and Bagnis, Diego and Baker, Jenny and Beath, Hamish and Bellanger, Mathieu and Berrouard, Philippe and Blumberger, Jochen and Boden, Stuart and Bronstein, Hugo and Carnie, Matthew J and Case, Chris and Castro, Fernando A and Chang, Yi-Ming and Chao, Elmer and Clarke, Tracey M and Cooke, Graeme and Docampo, Pablo and Durose, Ken and Durrant, James and Filip, Marina and Friend, Richard H and Frost, Jarvist M and Gibson, Elizabeth and Gillett, Alexander J and Goddard, Pooja and Habisreutinger, Severin and Heeney, Martin and Hendsbee, Arthur D and Hirst, Louise Caroline and Islam, Saiful and Jayawardena, Imalka and Johnston, Michael and Kauer, Matthias and Kettle, Jeff and Kim, Ji-Seon and Lamb, Dan and Lidzey, David G and Lim, Jihoo and Mackenzie, Roderick and Mason, Nigel and McCulloch, Iain and McKenna, Keith and Meier, Sebastian and Meredith, Paul and Morse, Graham and Murphy, John and Nicklin, Chris and Ortega-Arriaga, Paloma and Osterberg, Thomas and Patel, Jay and Peaker, Anthony and Riede, Moritz and Rush, Martyn and Ryan, James and Scanlon, David O and Skabara, Peter and So, Franky and Snaith, Henry J and Steier, Ludmilla and Thiesbrummel, Jarla and Troisi, Alessandro and Underwood, Craig and Walzer, Karsten and Watson, Trystan M and Walls, Michael and Walsh, Aron and Whalley, Lucy Dorothy and Winchester, Benedict and Stranks, Sam and Hoye, Robert},\ntitle = {{Roadmap on Established and Emerging Photovoltaics for Sustainable Energy Conversion}},\njournal = {{J. Phys.: Energy}},\nvolume = { },\npages = { },\nkeywords = {H. Roadmaps},\nyear = {2024},\ntype = {Journal Article},\nurl={http:\/\/iopscience.iop.org\/article\/10.1088\/2515-7655\/ad7404},\ndoi = {10.1088\/2515-7655\/ad7404}\n}<\/code><\/pre>\n<\/div>\n<\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>order by year A1. Non-adiabatic molecular dynamics: Methodology F. Ivanovic, S. Giannini, W. -T. Peng, and J. Blumberger, &#8220;Transiently Delocalised Hybrid Quantum States are Gateways for Efficient Exciton Dissociation at Organic Donor-Acceptor Interfaces,&#8221; Nat. Commun., 2025. [Bibtex] @article{Ivanovic25, author = {Ivanovic, F. and Giannini, S. and Peng, W.-T. and Blumberger, J.}, title = {{Transiently Delocalised [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":[],"_links":{"self":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/113"}],"collection":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/comments?post=113"}],"version-history":[{"count":5,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/113\/revisions"}],"predecessor-version":[{"id":2707,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/113\/revisions\/2707"}],"wp:attachment":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/media?parent=113"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}},{"id":94,"date":"2015-03-19T16:35:52","date_gmt":"2015-03-19T16:35:52","guid":{"rendered":"http:\/\/test.vonrudorff.de\/?page_id=94"},"modified":"2020-11-02T14:06:01","modified_gmt":"2020-11-02T14:06:01","slug":"publications","status":"publish","type":"page","link":"https:\/\/blumberger.net\/publications\/","title":{"rendered":"Publications"},"content":{"rendered":"<p><a href=\"\/publications-topic\">order by topic<\/a><br>\n<h3 class=\"papercite\">2026<\/h3>     <ul class=\"papercite_bibliography\">       <li>                   A. Petho, Z. Futera, and J. Blumberger, &#8220;Non-uniform conductance decay in multiheme cytochrome bioelectronic junctions,&#8221; <span style=\"font-style: italic\">in preparation<\/span>, 2026. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_278\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_278_block\"><pre><code class=\"tex bibtex\">@article{Petho26,\nauthor = {Petho, A. and Futera, Z. and Blumberger, J.},\ntitle = {{Non-uniform conductance decay in multiheme cytochrome bioelectronic junctions}},\njournal = {{in preparation}},\nvolume = {},\npages = {},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2026},\ntype = {Journal Article},\ndoi = {}\n}<\/code><\/pre><\/div>         <\/li>       <li>                   O. Russell and J. Blumberger, &#8220;Structure and electron transfer parameters of Tri-nickel ethylene tetrathiolate-based nano-ribbons,&#8221; <span style=\"font-style: italic\">in preparation<\/span>, 2026. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_279\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_279_block\"><pre><code class=\"tex bibtex\">@article{Russell26,\nauthor = {Russell, O. and Blumberger, J.},\ntitle = {{Structure and electron transfer parameters of Tri-nickel ethylene tetrathiolate-based\nnano-ribbons}},\njournal = {{in preparation}},\nvolume = {},\npages = {},\nkeywords = {B3. Electron Transfer: Organic Molecules and Semiconductors},\nyear = {2026},\ntype = {Journal Article},\ndoi = {}\n}<\/code><\/pre><\/div>         <\/li>       <li>                   C. S. Ahart, D. Li, J. Blumberger, and S. Liu, &#8220;Polaron Dynamics in TiO$_2$ from Machine Learning Molecular Dynamics,&#8221; <span style=\"font-style: italic\">in preparation<\/span>, 2026. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_280\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_280_block\"><pre><code class=\"tex bibtex\">@article{Ahart26,\nauthor = {Ahart, C. S. and Li, D. and Blumberger, J. and Liu, S.},\ntitle = {{Polaron Dynamics in TiO$_2$ from Machine Learning Molecular Dynamics}},\njournal = {{in preparation}},\nvolume = {},\npages = {},\nkeywords = {A3: Machine Learning and Force Fields},\nyear = {2026},\ntype = {Journal Article},\ndoi = {}\n}<\/code><\/pre><\/div>         <\/li>       <li>                   I. Sokolovskii, J. Blumberger, and G. Groenhof, &#8220;Cavity-modified exciton-exciton annihilation in disordered molecular systems,&#8221; <span style=\"font-style: italic\">in preparation<\/span>, 2026. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_281\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_281_block\"><pre><code class=\"tex bibtex\">@article{Sokolovskii26,\nauthor = {Sokolovskii, I. and Blumberger, J. and Groenhof, G.},\ntitle = {{Cavity-modified exciton-exciton annihilation in disordered molecular systems}},\njournal = {{in preparation}},\nvolume = {},\npages = {},\nkeywords = {A4. Polaritons},\nyear = {2026},\ntype = {Journal Article},\ndoi = {}\n}<\/code><\/pre><\/div>         <\/li>       <li>                   F. Ivanovic, S. Giannini, W. -T. Peng, and J. Blumberger, &#8220;Exciton dissociation from non-adiabatic molecular dynamics: The role of initial conditions, dimensionality and disorder,&#8221; <span style=\"font-style: italic\">J. Chem. Phys., under review<\/span>, 2026. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_282\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_282_block\"><pre><code class=\"tex bibtex\">@article{Ivanovic26,\nauthor = {Ivanovic, F. and Giannini, S. and Peng, W.-T. and Blumberger, J.},\ntitle = {{Exciton dissociation from non-adiabatic molecular dynamics: The role of initial conditions, dimensionality and disorder}},\njournal = {{J. Chem. Phys., under review}},\nvolume = {},\npages = {},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2026},\ntype = {Journal Article},\ndoi = {}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/https:\/\/doi.org\/10.1021\/acs.jpcb.5c07449' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        K. Joll, P. Schienbein, K. M. Rosso, and J. Blumberger, &#8220;Transition from vehicular to structural ionic transport in electrified alkali aqueous solutions,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. B<\/span>, 2026. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_283\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_283_block\"><pre><code class=\"tex bibtex\">@article{Joll26,\nauthor = {Joll, K. and Schienbein, P. and Rosso, K. M. and Blumberger, J.},\ntitle = {{Transition from vehicular to structural ionic transport in electrified alkali aqueous solutions}},\njournal = {{J. Phys. Chem. B}},\nvolume = {},\npages = {},\nkeywords = {A3: Machine Learning and Force Fields},\nyear = {2026},\ntype = {Journal Article},\ndoi = {https:\/\/doi.org\/10.1021\/acs.jpcb.5c07449}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2025<\/h3>     <ul class=\"papercite_bibliography\">       <li>           <a href='http:\/\/dx.doi.org\/https:\/\/doi.org\/10.1038\/s41467-025-67722-4' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        F. Ivanovic, S. Giannini, W. -T. Peng, and J. Blumberger, &#8220;Transiently Delocalised Hybrid Quantum States are Gateways for Efficient Exciton Dissociation at Organic Donor-Acceptor Interfaces,&#8221; <span style=\"font-style: italic\">Nat. Commun.<\/span>, 2025. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_284\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_284_block\"><pre><code class=\"tex bibtex\">@article{Ivanovic25,\nauthor = {Ivanovic, F. and Giannini, S. and Peng, W.-T. and Blumberger, J.},\ntitle = {{Transiently Delocalised Hybrid Quantum States are Gateways for Efficient Exciton Dissociation at Organic Donor-Acceptor Interfaces}},\njournal = {{Nat. Commun.}},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2025},\ntype = {Journal Article},\ndoi = {https:\/\/doi.org\/10.1038\/s41467-025-67722-4}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/https:\/\/doi.org\/10.1021\/acs.jctc.5c01753' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        S. Giannini, L. Stojanovic, M. Ellis, G. F. Rudorff, and J. Blumberger, &#8220;Efficient Calculation of Electrostatic Energies for Large-Scale Non-adiabatic Molecular Dynamics in a Site Basis,&#8221; <span style=\"font-style: italic\">J. Chem. Theor. Comput.<\/span>, vol. 22, pp. 151-165, 2025. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_285\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_285_block\"><pre><code class=\"tex bibtex\">@article{Giannini25,\nauthor = {Giannini, S. and Stojanovic, L. and Ellis, M. and Rudorff, G. F. and Blumberger, J.},\ntitle = {{Efficient Calculation of Electrostatic Energies for Large-Scale Non-adiabatic Molecular\nDynamics in a Site Basis}},\njournal = {{J. Chem. Theor. Comput.}},\nvolume = {22},\npages = {151-165},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2025},\ntype = {Journal Article},\ndoi = {https:\/\/doi.org\/10.1021\/acs.jctc.5c01753}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/https:\/\/doi.org\/10.1063\/5.0301564' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        I. Sokolovskii and J. Blumberger, &#8220;Strong intermolecular coupling protects delocalisation and transport of organic exciton-polaritons against static excitation energy disorder,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 163, p. 234127, 2025. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_286\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_286_block\"><pre><code class=\"tex bibtex\">@article{Sokolovskii25,\nauthor = {Sokolovskii, I. and Blumberger, J.},\ntitle = {{Strong intermolecular coupling protects delocalisation and transport of\norganic exciton-polaritons against static excitation energy disorder}},\njournal = {{J. Chem. Phys.}},\nvolume = {163},\npages = {234127},\nkeywords = {A4. Polaritons},\nyear = {2025},\ntype = {Journal Article},\ndoi = {https:\/\/doi.org\/10.1063\/5.0301564}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/https:\/\/doi.org\/10.1038\/s41467-025-62830-7' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        R. L. Carey, X. Ren, I. E. Jacobs, J. Elsner, S. Schott, E. D. Goldberg, Z. Wang, J. Blumberger, and H. Sirringhaus, &#8220;Long spin relaxation times of charge carriers in rubrene molecular crystals due to fast transient localization motion,&#8221; <span style=\"font-style: italic\">Nat. Commun.<\/span>, vol. 16, p. 7605, 2025. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_287\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_287_block\"><pre><code class=\"tex bibtex\">@article{Carey25,\nauthor = {Carey, R. L. and Ren, X. and Jacobs, I. E. and Elsner, J. and Schott, S. and\nGoldberg, E. D. and Wang, Z. and Blumberger, J. and Sirringhaus, H.},\ntitle = {{Long spin relaxation times of charge carriers in rubrene molecular crystals due to fast transient localization motion}},\njournal = {{Nat. Commun.}},\nvolume = {16},\npages = {7605},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2025},\ntype = {Journal Article},\ndoi = {https:\/\/doi.org\/10.1038\/s41467-025-62830-7}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/https:\/\/doi.org\/10.1063\/5.0274363' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        A. Dines and J. Blumberger, &#8220;Thermal Equilibrium in Coupled Trajectory Mixed Quantum-Classical Dynamics,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 163, p. 44116, 2025. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_288\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_288_block\"><pre><code class=\"tex bibtex\">@article{Dines25,\nauthor = {Dines, A. and Blumberger, J. },\ntitle = {{Thermal Equilibrium in Coupled Trajectory Mixed Quantum-Classical Dynamics}},\njournal = {{J. Chem. Phys.}},\nvolume = {163},\npages = {044116},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2025},\ntype = {Journal Article},\ndoi = {https:\/\/doi.org\/10.1063\/5.0274363}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpclett.4c03252' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        K. Joll, P. Schienbein, K. M. Rosso, and J. Blumberger, &#8220;Mechanism of Fe(II) chemisorption on hematite(001) revealed by reactive neural network potential molecular dynamics,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett.<\/span>, vol. 16, pp. 848-856, 2025. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_289\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_289_block\"><pre><code class=\"tex bibtex\">@article{Joll25jpcl,\nauthor = {Joll, K. and Schienbein, P. and Rosso, K. M. and Blumberger, J.},\ntitle = {{Mechanism of Fe(II) chemisorption on hematite(001) revealed by reactive neural network potential molecular dynamics}},\njournal = {{J. Phys. Chem. Lett.}},\nvolume = {16},\npages = {848-856},\nkeywords = {A3: Machine Learning and Force Fields},\nyear = {2025},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpclett.4c03252}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1002\/cphc.202400490' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        P. Schienbein and J. Blumberger, &#8220;Data-efficient active learning of ab-initio thermodynamic integration: acidity constants of BiVO4\/liquid water,&#8221; <span style=\"font-style: italic\">ChemPhysChem<\/span>, vol. 26, p. e202400490, 2025. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_290\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_290_block\"><pre><code class=\"tex bibtex\">@article{Schienbein25,\nauthor = {Schienbein, P. and Blumberger, J.},\ntitle = {{Data-efficient active learning of ab-initio thermodynamic integration: acidity constants of BiVO4\/liquid water}},\njournal = {{ChemPhysChem}},\nvolume = {26},\npages = {e202400490},\nkeywords = {A3: Machine Learning and Force Fields},\nyear = {2025},\ntype = {Journal Article},\ndoi = {10.1002\/cphc.202400490}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2024<\/h3>     <ul class=\"papercite_bibliography\">       <li>           <a href='http:\/\/dx.doi.org\/10.1126\/sciadv.adr1758' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Elsner, Y. Xu, E. D. Goldberg, F. Ivanovic, A. Dines, S. Giannini, H. Sirringhaus, and J. Blumberger, &#8220;Thermoelectric transport in molecular crystals driven by gradients of thermal electronic disorder,&#8221; <span style=\"font-style: italic\">Sci. Adv.<\/span>, vol. 10, p. eadr1758, 2024. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_291\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_291_block\"><pre><code class=\"tex bibtex\">@article{Elsner24,\nauthor = {Elsner, J. and Xu, Y. and Goldberg, E. D. and Ivanovic, F. and Dines, A. and\nGiannini, S. and Sirringhaus, H. and Blumberger, J.},\ntitle = {{Thermoelectric transport in molecular crystals driven by gradients of thermal electronic disorder}},\njournal = {{Sci. Adv.}},\nvolume = {10},\npages = {eadr1758},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2024},\ntype = {Journal Article},\ndoi = {10.1126\/sciadv.adr1758}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1038\/s41467-024-52491-3' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        K. Joll, P. Schienbein, K. M. Rosso, and J. Blumberger, &#8220;Machine learning the electric field response of condensed phase systems using perturbed neural network potentials,&#8221; <span style=\"font-style: italic\">Nat. Commun.<\/span>, vol. 15, p. 8192, 2024. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_292\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_292_block\"><pre><code class=\"tex bibtex\">@article{Joll24,\nauthor = {Joll, K. and Schienbein, P. and Rosso, K. M. and Blumberger, J.},\ntitle = {{Machine learning the electric field response of condensed phase systems using perturbed neural network potentials}},\njournal = {{Nat. Commun.}},\nvolume = {15},\npages = {8192},\nkeywords = {A3: Machine Learning and Force Fields},\nyear = {2024},\ntype = {Journal Article},\ndoi = {10.1038\/s41467-024-52491-3}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1088\/2515-7655\/ad7404' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. C. Blakesley, R. S. Bonilla, M. Freitag, A. Ganose, N. Gasparini, P. Kaienburg, G. Koutsourakis, J. D. Major, J. Nelson, N. K. Noel, B. Roose, J. S. Yun, S. Aliwell, P. Altermatt, T. Ameri, V. Andrei, A. Armin, D. Bagnis, J. Baker, H. Beath, M. Bellanger, P. Berrouard, J. Blumberger, S. Boden, H. Bronstein, M. J. Carnie, C. Case, F. A. Castro, Y. Chang, E. Chao, T. M. Clarke, G. Cooke, P. Docampo, K. Durose, J. Durrant, M. Filip, R. H. Friend, J. M. Frost, E. Gibson, A. J. Gillett, P. Goddard, S. Habisreutinger, M. Heeney, A. D. Hendsbee, L. C. Hirst, S. Islam, I. Jayawardena, M. Johnston, M. Kauer, J. Kettle, J. Kim, D. Lamb, D. G. Lidzey, J. Lim, R. Mackenzie, N. Mason, I. McCulloch, K. McKenna, S. Meier, P. Meredith, G. Morse, J. Murphy, C. Nicklin, P. Ortega-Arriaga, T. Osterberg, J. Patel, A. Peaker, M. Riede, M. Rush, J. Ryan, D. O. Scanlon, P. Skabara, F. So, H. J. Snaith, L. Steier, J. Thiesbrummel, A. Troisi, C. Underwood, K. Walzer, T. M. Watson, M. Walls, A. Walsh, L. D. Whalley, B. Winchester, S. Stranks, and R. Hoye, &#8220;Roadmap on Established and Emerging Photovoltaics for Sustainable Energy Conversion,&#8221; <span style=\"font-style: italic\">J. Phys.: Energy<\/span>, 2024. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_293\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_293_block\"><pre><code class=\"tex bibtex\">@article{Blakesley24,\nauthor={Blakesley, James C and Bonilla, Ruy Sebastian and Freitag, Marina and Ganose, Alex and Gasparini, Nicola and Kaienburg, Pascal and Koutsourakis, George and Major, Jonathan D and Nelson, Jenny and Noel, Nakita K and Roose, Bart and Yun, Jae Sung and Aliwell, Simon and Altermatt, Pietro and Ameri, Tayebeh and Andrei, Virgil and Armin, Ardalan and Bagnis, Diego and Baker, Jenny and Beath, Hamish and Bellanger, Mathieu and Berrouard, Philippe and Blumberger, Jochen and Boden, Stuart and Bronstein, Hugo and Carnie, Matthew J and Case, Chris and Castro, Fernando A and Chang, Yi-Ming and Chao, Elmer and Clarke, Tracey M and Cooke, Graeme and Docampo, Pablo and Durose, Ken and Durrant, James and Filip, Marina and Friend, Richard H and Frost, Jarvist M and Gibson, Elizabeth and Gillett, Alexander J and Goddard, Pooja and Habisreutinger, Severin and Heeney, Martin and Hendsbee, Arthur D and Hirst, Louise Caroline and Islam, Saiful and Jayawardena, Imalka and Johnston, Michael and Kauer, Matthias and Kettle, Jeff and Kim, Ji-Seon and Lamb, Dan and Lidzey, David G and Lim, Jihoo and Mackenzie, Roderick and Mason, Nigel and McCulloch, Iain and McKenna, Keith and Meier, Sebastian and Meredith, Paul and Morse, Graham and Murphy, John and Nicklin, Chris and Ortega-Arriaga, Paloma and Osterberg, Thomas and Patel, Jay and Peaker, Anthony and Riede, Moritz and Rush, Martyn and Ryan, James and Scanlon, David O and Skabara, Peter and So, Franky and Snaith, Henry J and Steier, Ludmilla and Thiesbrummel, Jarla and Troisi, Alessandro and Underwood, Craig and Walzer, Karsten and Watson, Trystan M and Walls, Michael and Walsh, Aron and Whalley, Lucy Dorothy and Winchester, Benedict and Stranks, Sam and Hoye, Robert},\ntitle = {{Roadmap on Established and Emerging Photovoltaics for Sustainable Energy Conversion}},\njournal = {{J. Phys.: Energy}},\nvolume = { },\npages = { },\nkeywords = {H. Roadmaps},\nyear = {2024},\ntype = {Journal Article},\nurl={http:\/\/iopscience.iop.org\/article\/10.1088\/2515-7655\/ad7404},\ndoi = {10.1088\/2515-7655\/ad7404}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1039\/d4sc01366b' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        K. Garg, Z. Futera, X. Wu, Y. Jeong, R. Chiu, V. C. Pisharam, T. Ha, A. C. Aragones, J. H. van Wonderen, J. N. Butt, J. Blumberger, and I. Diez-Perez, &#8220;Shallow conductance decay along the heme array of a single tetra-heme protein wire,&#8221; <span style=\"font-style: italic\">Chem. Sci.<\/span>, vol. 15, pp. 12326-12335, 2024. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_294\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_294_block\"><pre><code class=\"tex bibtex\">@article{Garg24,\nauthor = {Garg, K. and Futera, Z. and Wu, X. and Jeong, Y. and Chiu, R.\nand Pisharam, V. C. and Ha, T. and Aragones, A. C. and\nvan Wonderen, J. H. and Butt, J. N. and Blumberger, J. and Diez-Perez, I.},\ntitle = {{Shallow conductance decay along the heme array of a single tetra-heme protein wire}},\njournal = {{Chem. Sci.}},\nvolume = {15},\npages = {12326-12335},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2024},\ntype = {Journal Article},\ndoi = {10.1039\/d4sc01366b}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1016\/j.coelec.2024.101556' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. H. van Wonderen, A. Morales-Florez, T. A. Clarke, A. J. Gates, J. Blumberger, Z. Futera, D. J. Richardson, J. N. Butt, and G. R. Moore, &#8220;Do multiheme cytochromes containing close-packed heme groups have a band structure formed from the heme pi and pi* orbitals?,&#8221; <span style=\"font-style: italic\">Curr. Opin. Electrochem.<\/span>, vol. 47, p. 101556, 2024. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_295\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_295_block\"><pre><code class=\"tex bibtex\">@article{vanWonderen24,\nauthor = {van Wonderen, J. H. and Morales-Florez, A. and Clarke, T. A. and Gates, A. J. and Blumberger, J.\nand Futera, Z. and Richardson, D. J. and Butt, J. N. and Moore, G. R.},\ntitle = {{Do multiheme cytochromes containing close-packed heme groups have a band structure formed from the heme pi and pi* orbitals?}},\njournal = {{Curr. Opin. Electrochem.}},\nvolume = {47},\npages = {101556},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2024},\ntype = {Journal Article},\ndoi = {10.1016\/j.coelec.2024.101556}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jctc.4c00605' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        L. Stojanovic, S. Giannini, and J. Blumberger, &#8220;Exciton Transport in the Nonfullerene Acceptor O\u2010IDTBR from Nonadiabatic Molecular Dynamics,&#8221; <span style=\"font-style: italic\">J. Chem. Theor. Comput.<\/span>, vol. 20, pp. 6241-6252, 2024. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_296\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_296_block\"><pre><code class=\"tex bibtex\">@article{Stojanovic24jctc,\nauthor = {Stojanovic, L. and Giannini, S. and Blumberger, J.},\ntitle = {{Exciton Transport in the Nonfullerene Acceptor O\u2010IDTBR from Nonadiabatic Molecular Dynamics}},\njournal = {{J. Chem. Theor. Comput.}},\nvolume = {20},\npages = {6241-6252},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2024},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jctc.4c00605}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1103\/PhysRevX.14.021021' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        L. Stojanovic, J. Coker, S. Giannini, G. Londi, J. Yan, G. D\u2019Avino, D. Beljonne, J. Nelson, and J. Blumberger, &#8220;Disorder-induced transition from transient delocalization to charge carrier hopping conduction in the non-fullerene acceptor O-IDTBR,&#8221; <span style=\"font-style: italic\">Phys. Rev. X<\/span>, vol. 14, p. 21021, 2024. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_297\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_297_block\"><pre><code class=\"tex bibtex\">@article{Stojanovic24prx,\nauthor = {Stojanovic, L. and Coker, J. and Giannini, S. and Londi, G. and\nYan, J. and D\u2019Avino, G. and Beljonne, D. and Nelson, J. and Blumberger, J.},\ntitle = {{Disorder-induced transition from transient delocalization to charge carrier hopping\nconduction in the non-fullerene acceptor O-IDTBR}},\njournal = {{Phys. Rev. X}},\nvolume = {14},\npages = {021021},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2024},\ntype = {Journal Article},\ndoi = {10.1103\/PhysRevX.14.021021}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2023<\/h3>     <ul class=\"papercite_bibliography\">       <li>           <a href='http:\/\/dx.doi.org\/10.1063\/5.0183589' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        A. Dines, M. Ellis, and J. Blumberger, &#8220;Stabilised Coupled Trajectory Mixed Quantum Classical Algorithm with Improved Energy Conservation: CTMQC-EDI,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 159, p. 234118, 2023. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_298\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_298_block\"><pre><code class=\"tex bibtex\">@article{Dines23,\nauthor = {Dines, A. and Ellis, M. and Blumberger, J. },\ntitle = {{Stabilised Coupled Trajectory Mixed Quantum Classical Algorithm with Improved Energy Conservation: CTMQC-EDI}},\njournal = {{J. Chem. Phys.}},\nvolume = {159},\npages = {234118},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2023},\ntype = {Journal Article},\ndoi = {10.1063\/5.0183589}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1038\/s41563-023-01664-4' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        S. Giannini, L. Di Virgilio, M. Bardini, J. Hausch, J. Geuchies, W. Zheng, M. Volpi, J. Elsner, K. Broch, Y. H. Geerts, F. Schreiber, G. Schweicher, H. Wang, J. Blumberger, M. Bonn, and D. and Beljonne, &#8220;Transiently delocalized states enhance hole mobility in organic molecular semiconductors,&#8221; <span style=\"font-style: italic\">Nat. Mater.<\/span>, vol. 22, pp. 1361-1369, 2023. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_299\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_299_block\"><pre><code class=\"tex bibtex\">@article{Giannini23,\nauthor = {Giannini, S. and Di Virgilio, L. and Bardini, M. and\nHausch, J. and Geuchies, J. and Zheng, W. and Volpi, M. and\nElsner, J. and Broch, K. and Geerts, Y. H. and Schreiber, F. and\nSchweicher, G. and Wang, H. and Blumberger, J. and Bonn, M. and\nand Beljonne, D.},\ntitle = {{Transiently delocalized states enhance hole mobility in organic molecular semiconductors}},\njournal = {{Nat. Mater.}},\nvolume = {22},\npages = {1361-1369},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2023},\ntype = {Journal Article},\ndoi = {10.1038\/s41563-023-01664-4}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jctc.3c00184' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        R. Hafizi, J. Elsner, and J. Blumberger, &#8220;Ultrafast Electronic Coupling Estimators: Neural Networks vs Physics-based Approaches,&#8221; <span style=\"font-style: italic\">J. Chem. Theor. Comput.<\/span>, vol. 19, pp. 4232-4242, 2023. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_300\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_300_block\"><pre><code class=\"tex bibtex\">@article{Hafizi23,\nauthor = {Hafizi, R. and Elsner, J. and Blumberger, J.},\ntitle = {{Ultrafast Electronic Coupling Estimators: Neural Networks vs Physics-based Approaches}},\njournal = {{J. Chem. Theor. Comput.}},\nvolume = {19},\npages = {4232-4242},\nkeywords = {B1. Electron Transfer: Methodology},\nyear = {2023},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jctc.3c00184}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpclett.2c03361' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        Z. Futera, X. Wu, and J. Blumberger, &#8220;Tunneling-to-Hopping Transition in Multiheme Cytochrome Bioelectronic Junctions,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett.<\/span>, vol. 14, pp. 445-452, 2023. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_301\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_301_block\"><pre><code class=\"tex bibtex\">@article{Futera23,\nauthor = {Futera, Z. and Wu, X. and Blumberger, J.},\ntitle = {{Tunneling-to-Hopping Transition in Multiheme Cytochrome\nBioelectronic Junctions}},\njournal = {{J. Phys. Chem. Lett.}},\nvolume = {14},\npages = {445-452},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2023},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpclett.2c03361}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2022<\/h3>     <ul class=\"papercite_bibliography\">       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpcb.2c03967' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        V. A. Dixit, U. S. Murty, P. Bajaj, J. Blumberger, and S. P. de Visser, &#8220;Mechanisms of Electron Transfer Rate Modulations in Cytochrome P450 BM3,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. B<\/span>, vol. 126, pp. 9737-9747, 2022. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_302\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_302_block\"><pre><code class=\"tex bibtex\">@article{Dixit22,\nauthor = {Dixit, V. A. and Murty, U. S. and Bajaj, P.\nand Blumberger, J. and de Visser, S. P.},\ntitle = {{Mechanisms of Electron Transfer Rate Modulations in Cytochrome P450 BM3}},\njournal = {{J. Phys. Chem. B}},\nvolume = {126},\npages = {9737-9747},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2022},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpcb.2c03967}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpclett.2c01928' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        W. -T. Peng, D. Brey, D. Dell&#8217;Angelo, S. Giannini, I. Burghardt, and J. Blumberger, &#8220;Exciton Dissociation in a Model Organic Interface: Excitonic State-based Surface Hopping versus Multi-Configurational Time-Dependent Hartree,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett.<\/span>, vol. 13, pp. 7105-7112, 2022. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_303\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_303_block\"><pre><code class=\"tex bibtex\">@article{Peng22,\nauthor = {Peng, W.-T. and Brey, D. and Dell'Angelo, D. and Giannini, S. and Burghardt, I. and Blumberger, J.},\ntitle = {{Exciton Dissociation in a Model Organic Interface: Excitonic State-based Surface Hopping\nversus Multi-Configurational Time-Dependent Hartree}},\njournal = {{J. Phys. Chem. Lett.}},\nvolume = {13},\npages = {7105-7112},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2022},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpclett.2c01928}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1039\/D2CP01708C' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        P. Schienbein and J. Blumberger, &#8220;Nanosecond Solvation Dynamics of the Hematite\/Liquid Water Interface at Hybrid DFT Accuracy Using Committee Neural Network Potentials,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys.<\/span>, vol. 24, pp. 15365-15375, 2022. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_304\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_304_block\"><pre><code class=\"tex bibtex\">@article{Schienbein22,\nauthor = {Schienbein, P. and Blumberger, J.},\ntitle = {{Nanosecond Solvation Dynamics of the Hematite\/Liquid Water Interface at\nHybrid DFT Accuracy Using Committee Neural Network Potentials}},\njournal = {{Phys. Chem. Chem. Phys.}},\nvolume = {24},\npages = {15365-15375},\nkeywords = {B2. Electron Transfer: Oxide Materials},\nyear = {2022},\ntype = {Journal Article},\ndoi = {10.1039\/D2CP01708C}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jctc.2c00284' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        C. S. Ahart, K. M. Rosso, and J. Blumberger, &#8220;Implementation and validation of constrained density functional theory forces in the CP2K package,&#8221; <span style=\"font-style: italic\">J. Chem. Theor. Comput.<\/span>, vol. 18, pp. 4438-4446, 2022. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_305\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_305_block\"><pre><code class=\"tex bibtex\">@article{Ahart22jctc,\nauthor = {Ahart, C. S. and Rosso, K. M. and Blumberger, J.},\ntitle = {{Implementation and validation of constrained density functional theory\nforces in the CP2K package}},\njournal = {{J. Chem. Theor. Comput.}},\nvolume = {18},\npages = {4438-4446},\nkeywords = {B1. Electron Transfer: Methodology},\nyear = {2022},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jctc.2c00284}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1038\/s41467-022-30308-5' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        S. Giannini, W. -T. Peng, L. Cupellini, D. Padula, A. Carof, and J. Blumberger, &#8220;Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization,&#8221; <span style=\"font-style: italic\">Nat. Commun.<\/span>, vol. 13, p. 2755, 2022. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_306\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_306_block\"><pre><code class=\"tex bibtex\">@article{Giannini22nc,\nauthor = {Giannini, S. and Peng, W.-T. and Cupellini, L. and Padula, D. and\nCarof, A. and Blumberger, J.},\ntitle = {{Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization}},\njournal = {{Nat. Commun.}},\nvolume = {13},\npages = {2755},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2022},\ntype = {Journal Article},\ndoi = {10.1038\/s41467-022-30308-5}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/jacs.1c13507' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        C. S. Ahart, K. M. Rosso, and J. Blumberger, &#8220;Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained Density Functional Theory,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 144, pp. 4623-4632, 2022. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_307\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_307_block\"><pre><code class=\"tex bibtex\">@article{Ahart22jacs,\nauthor = {Ahart, C. S. and Rosso, K. M. and Blumberger, J.},\ntitle = {{Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained\nDensity Functional Theory}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {144},\npages = {4623-4632},\nkeywords = {B2. Electron Transfer: Oxide Materials},\nyear = {2022},\ntype = {Journal Article},\ndoi = {10.1021\/jacs.1c13507}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.accounts.1c00675' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        S. Giannini and J. Blumberger, &#8220;Charge transport in organic semiconductors: the perspective from non-adiabatic molecular dynamics,&#8221; <span style=\"font-style: italic\">Acc. Chem. Res.<\/span>, vol. 55, p. 819\u2013830, 2022. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_308\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_308_block\"><pre><code class=\"tex bibtex\">@article{Giannini22acr,\nauthor = {Giannini, S. and Blumberger, J.},\ntitle = {Charge transport in organic semiconductors: The perspective from\nnon-adiabatic molecular dynamics},\njournal = {{Acc. Chem. Res.}},\nvolume = {55},\npages = {819\u2013830},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2022},\ntype = {Journal Article},\ndoi = {10.1021\/acs.accounts.1c00675}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2021<\/h3>     <ul class=\"papercite_bibliography\">       <li>           <a href='http:\/\/dx.doi.org\/10.1063\/5.0076555' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        O. G. Ziogos and J. Blumberger, &#8220;Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules. II,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 155, p. 244110, 2021. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_309\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_309_block\"><pre><code class=\"tex bibtex\">@article{Ziogos21jcp2,\nauthor = {Ziogos, O. G. and Blumberger, J.},\ntitle = {{Ultrafast estimation of electronic couplings for electron transfer\nbetween pi-conjugated organic molecules. II}},\njournal = {{J. Chem. Phys.}},\nvolume = {155},\npages = {244110},\nkeywords = {B1. Electron Transfer: Methodology},\nyear = {2021},\ntype = {Journal Article},\ndoi = {10.1063\/5.0076555}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1063\/5.0076010' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        O. G. Ziogos, A. Kubas, Z. Futera, W. Xie, M. Elstner, and J. Blumberger, &#8220;HAB79: A New Molecular Dataset for Benchmarking DFT and DFTB Electronic couplings Against High-Level Ab-initio Calculations,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 155, p. 234115, 2021. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_310\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_310_block\"><pre><code class=\"tex bibtex\">@article{Ziogos21jcp1,\nauthor = {Ziogos, O. G. and Kubas, A. and Futera, Z. and Xie, W. and Elstner, M.\nand Blumberger, J.},\ntitle = {{HAB79: A New Molecular Dataset for Benchmarking DFT and DFTB Electronic\ncouplings Against High-Level Ab-initio Calculations}},\njournal = {{J. Chem. Phys.}},\nvolume = {155},\npages = {234115},\nkeywords = {B1. Electron Transfer: Methodology},\nyear = {2021},\ntype = {Journal Article},\ndoi = {10.1063\/5.0076010}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1002\/adma.202104852' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        M. Ellis, H. Yang, S. Giannini, O. G. Ziogos, and J. Blumberger, &#8220;Impact of nanoscale morphology on charge carrier delocalization and mobility in an organic semiconductor,&#8221; <span style=\"font-style: italic\">Adv. Mater.<\/span>, p. 2104852, 2021. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_311\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_311_block\"><pre><code class=\"tex bibtex\">@article{Ellis21,\nauthor = {Ellis, M. and Yang, H. and Giannini, S. and Ziogos, O. G. and Blumberger, J.},\ntitle = {{Impact of nanoscale morphology on charge carrier delocalization and\nmobility in an organic semiconductor}},\njournal = {{Adv. Mater.}},\nvolume = {},\npages = {2104852},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2021},\ntype = {Journal Article},\ndoi = {10.1002\/adma.202104852}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1073\/pnas.2107939118' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. H. van Wonderen, K. Adamczyk, X. Wu, X. Jiang, S. E. H. and Piper, C. R. Hall, M. J. Edwards, T. A. Clarke, H. Zhang, L. J. C. Jeuken, I. Sazanovich, M. Towrie, J. Blumberger, S. R. Meech, and J. N. Butt, &#8220;Nanosecond heme-to-heme electron transfer rates in a multiheme cytochrome nanowire reported by a spectrally unique His\/Met ligated heme,&#8221; <span style=\"font-style: italic\">Proc. Nat. Acad. Sci. USA<\/span>, vol. 118, p. e2107939118, 2021. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_312\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_312_block\"><pre><code class=\"tex bibtex\">@article{vanWonderen21,\nauthor = {van Wonderen, J. H. and Adamczyk, K. and Wu, X. and Jiang, X. and\nand Piper, S. E. H. and Hall, C. R. and Edwards, M. J. and Clarke, T. A.\nand Zhang, H. and Jeuken, L. J. C. and\nSazanovich, I. and Towrie, M. and Blumberger, J.\nand Meech, S. R. and Butt, J. N.},\ntitle = {{Nanosecond heme-to-heme electron transfer rates in a multiheme cytochrome\nnanowire reported by a spectrally unique His\/Met ligated heme}},\njournal = {{Proc. Nat. Acad. Sci. USA}},\nvolume = {118},\npages = {e2107939118},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2021},\ntype = {Journal Article},\ndoi = {10.1073\/pnas.2107939118}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1039\/9781839164668-00172' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        S. Giannini, A. Carof, M. Ellis, O. G. Ziogos, and J. Blumberger, &#8220;Chapter 6 from atomic orbitals to nano-scale charge transport with mixed quantum\/classical non-adiabatic dynamics: method, implementation and application,&#8221; in <span style=\"font-style: italic\">Multiscale dynamics simulations: nano and nano-bio systems in complex environments<\/span>, The royal society of chemistry, 2021, pp. 172-202. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_313\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_313_block\"><pre><code class=\"tex bibtex\">@InCollection{Giannini21,\nauthor =\"Giannini, Samuele and Carof, Antoine and Ellis, Matthew and Ziogos, Orestis G. and Blumberger, Jochen\",\ntitle =\"Chapter 6 From Atomic Orbitals to Nano-scale Charge Transport with Mixed Quantum\/Classical Non-adiabatic Dynamics:\nMethod, Implementation and Application\",\nbooktitle =\"Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments\",\nyear =\"2021\",\npages =\"172-202\",\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\npublisher =\"The Royal Society of Chemistry\",\nisbn =\"978-1-83916-178-0\",\ndoi =\"10.1039\/9781839164668-00172\",\nurl =\"http:\/\/dx.doi.org\/10.1039\/9781839164668-00172\"\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1016\/j.bpj.2021.07.007' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        V. A. Dixit, J. Blumberger, and S. K. Vyas, &#8220;Electron transfer parameters and rates for Methemoglobin formation in mutant hemoglobin alpha-chains,&#8221; <span style=\"font-style: italic\">Biophys. J.<\/span>, vol. 120, pp. 1-13, 2021. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_314\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_314_block\"><pre><code class=\"tex bibtex\">@article{Dixit21,\nauthor = {Dixit, V. A. and Blumberger, J. and Vyas, S. K.},\ntitle = {{Electron transfer parameters and rates for Methemoglobin formation\nin mutant hemoglobin alpha-chains}},\njournal = {{Biophys. J.}},\nvolume = {120},\npages = {1-13},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2021},\ntype = {Journal Article},\ndoi = {10.1016\/j.bpj.2021.07.007}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpclett.1c01385' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Elsner, S. Giannini, and J. Blumberger, &#8220;Mechanoelectric response of single crystal rubrene from ab initio molecular dynamics,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett.<\/span>, vol. 12, pp. 5857-5863, 2021. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_315\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_315_block\"><pre><code class=\"tex bibtex\">@article{Elsner21,\nauthor = {Elsner, J. and Giannini, S. and Blumberger, J.},\ntitle = {{Mechanoelectric response of single crystal rubrene from ab initio\nmolecular dynamics}},\njournal = {{J. Phys. Chem. Lett.}},\nvolume = {12},\npages = {5857-5863},\nkeywords = {B3. Electron Transfer: Organic Molecules and Semiconductors},\nyear = {2021},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpclett.1c01385}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2020<\/h3>     <ul class=\"papercite_bibliography\">       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpclett.0c02686' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        Z. Futera, I. Ide, B. Kayser, K. Garg, X. Jiang, J. H. van Wonderen, J. N. Butt, H. Ishii, I. Pecht, M. Sheves, D. Cahen, and J. Blumberger, &#8220;Coherent electron transport across a 3 nm bioelectronic junction made of multi-heme proteins,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett.<\/span>, vol. 11, pp. 9766-9774, 2020. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_316\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_316_block\"><pre><code class=\"tex bibtex\">@article{Futera20,\nauthor = {Futera, Z. and Ide, I. and Kayser, B. and Garg, K. and Jiang, X.\nand van Wonderen, J. H. and Butt, J. N. and Ishii, H. and Pecht, I.\nand Sheves, M. and Cahen, D. and Blumberger, J.},\ntitle = {{Coherent electron transport across a 3 nm bioelectronic\njunction made of multi-heme proteins}},\njournal = {{J. Phys. Chem. Lett.}},\nvolume = {11},\npages = {9766-9774},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2020},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpclett.0c02686}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpclett.0c02842' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        X. Jiang, J. H. van Wonderen, J. N. Butt, M. J. Edwards, T. A. Clarke, and J. Blumberger, &#8220;Which multi-heme protein complex transfers electrons more efficiently? Comparing MtrCAB from Shewanella with OmcS from Geobacter,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett.<\/span>, vol. 11, pp. 9421-9425, 2020. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_317\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_317_block\"><pre><code class=\"tex bibtex\">@article{Jiang20,\nauthor = {Jiang, X. and van Wonderen, J. H. and Butt, J. N. and\nEdwards, M. J. and Clarke, T. A. and Blumberger, J.},\ntitle = {{Which multi-heme protein complex transfers electrons more\nefficiently? Comparing MtrCAB from Shewanella with OmcS from\nGeobacter}},\njournal = {{J. Phys. Chem. Lett.}},\nvolume = {11},\npages = {9421-9425},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2020},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpclett.0c02842}\n}<\/code><\/pre><\/div>         <\/li>       <li>                   X. Jiang, J. H. van Wonderen, J. N. Butt, M. J. Edwards, T. A. Clarke, and J. Blumberger, &#8220;Correction to &#8220;Which multi-heme protein complex transfers electrons more efficiently? Comparing MtrCAB from Shewanella with OmcS from Geobacter&#8221;,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett.<\/span>, 2020. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_318\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_318_block\"><pre><code class=\"tex bibtex\">@article{Jiang20corr,\nauthor = {Jiang, X. and van Wonderen, J. H. and Butt, J. N. and\nEdwards, M. J. and Clarke, T. A. and Blumberger, J.},\ntitle = {{Correction to ``Which multi-heme protein complex transfers electrons more\nefficiently? Comparing MtrCAB from Shewanella with OmcS from\nGeobacter\"}},\njournal = {{J. Phys. Chem. Lett.}},\nvolume = {},\npages = {},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2020},\ntype = {Journal Article},\ndoi = {}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jctc.0c00151' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        P. G\u00fctlein, J. Blumberger, and H. Oberhofer, &#8220;An iterative fragment scheme for the ACKS2 electronic polarization model: Application to molecular dimers and chains,&#8221; <span style=\"font-style: italic\">J. Chem. Theor. Comput.<\/span>, vol. 16, pp. 5723-5735, 2020. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_319\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_319_block\"><pre><code class=\"tex bibtex\">@article{Gutlein20,\nauthor = {G\\\"utlein, P. and Blumberger, J. and Oberhofer, H.},\ntitle = {{An iterative fragment scheme for the ACKS2 electronic polarization model:\nApplication to molecular dimers and chains}},\njournal = {{J. Chem. Theor. Comput.}},\nvolume = {16},\npages = {5723-5735},\nkeywords = {A3: Machine Learning and Force Fields},\nyear = {2020},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jctc.0c00151}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1063\/5.0010164' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        O. G. Ziogos, I. Blanco, and J. Blumberger, &#8220;Ultrathin porphyrin and tetra-indole covalent organic frameworks for organic electronics applications,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 153, p. 44702, 2020. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_320\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_320_block\"><pre><code class=\"tex bibtex\">@article{Ziogos20,\nauthor = {Ziogos, O. G. and Blanco, I and Blumberger, J.},\ntitle = {{Ultrathin porphyrin and tetra-indole covalent organic frameworks\nfor organic electronics applications}},\njournal = {{J. Chem. Phys.}},\nvolume = {153},\npages = {044702},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2020},\ntype = {Journal Article},\ndoi = {10.1063\/5.0010164}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1002\/adts.202000093' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        S. Giannini, O. G. Ziogos, A. Carof, M. Ellis, and J. Blumberger, &#8220;Flickering polarons extending over ten nanometers mediate charge transport in high-mobility organic crystals [cover article],&#8221; <span style=\"font-style: italic\">Adv. Theory Simul.<\/span>, vol. 3, p. 2000093, 2020. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_321\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_321_block\"><pre><code class=\"tex bibtex\">@article{Giannini20,\nauthor = {Giannini, S. and Ziogos, O. G. and Carof, A. and Ellis, M. and Blumberger, J.},\ntitle = {{Flickering polarons extending over ten nanometers mediate\ncharge transport in high-mobility organic crystals [cover article]}},\njournal = {{Adv. Theory Simul.}},\nvolume = {3},\npages = {2000093},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2020},\ntype = {Journal Article},\ndoi = {10.1002\/adts.202000093}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpcb.0c01414' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        Z. Futera, X. Jiang, and J. Blumberger, &#8220;Ergodicity-breaking in thermal biological electron transfer? Cytochrome c revisited II,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. B<\/span>, vol. 124, pp. 3336-3342, 2020. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_322\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_322_block\"><pre><code class=\"tex bibtex\">@article{Futera20,\nauthor = {Futera, Z. and Jiang, X. and Blumberger, J.},\ntitle = {{Ergodicity-breaking in thermal biological electron\ntransfer? Cytochrome c revisited II}},\njournal = {{J. Phys. Chem. B}},\nvolume = {124},\npages = {3336-3342},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2020},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpcb.0c01414}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1039\/D0CP90091E' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, M. -P. Gaigeot, M. Sulpizi, and R. Vuilleumier, &#8220;Editorial: Frontiers in molecular simulation of solvated ions, molecules and interfaces,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys.<\/span>, vol. 22, pp. 10393-10396, 2020. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_323\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_323_block\"><pre><code class=\"tex bibtex\">@article{Blumberger20,\nauthor = {Blumberger, J. and Gaigeot, M.-P. and Sulpizi, M and Vuilleumier, R.},\ntitle = {{Editorial: Frontiers in molecular simulation of solvated ions,\nmolecules and interfaces}},\njournal = {{Phys. Chem. Chem. Phys.}},\nvolume = {22},\npages = {10393-10396},\nkeywords = {C2. Redox reactions: Aqueous transition metal ions},\nyear = {2020},\ntype = {Journal Article},\ndoi = {10.1039\/D0CP90091E}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/doi: 10.1039\/c9cp06482f' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        C. S. Ahart, J. Blumberger, and K. M. Rosso, &#8220;Polaronic structure of excess electrons and holes for a series of bulk iron oxides,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys.<\/span>, vol. 22, pp. 10699-10709, 2020. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_324\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_324_block\"><pre><code class=\"tex bibtex\">@article{Ahart20,\nauthor = {Ahart, C. S. and Blumberger, J. and Rosso, K. M.},\ntitle = {{Polaronic structure of excess electrons and holes for\na series of bulk iron oxides}},\njournal = {{Phys. Chem. Chem. Phys.}},\nvolume = {22},\npages = {10699-10709},\nkeywords = {B2. Electron Transfer: Oxide Materials},\nyear = {2020},\ntype = {Journal Article},\ndoi = {doi: 10.1039\/c9cp06482f}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1039\/C9TC05270D' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        O. G. Ziogos, S. Giannini, M. Ellis, and J. Blumberger, &#8220;Identification of high-mobility tetracene derivatives using non-adiabatic molecular dynamics simulation,&#8221; <span style=\"font-style: italic\">J. Mater. Chem. C<\/span>, vol. 8, pp. 1054-1064, 2020. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_325\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_325_block\"><pre><code class=\"tex bibtex\">@article{Ziogos20,\nauthor = {Ziogos, O. G. and Giannini, S. and Ellis, M. and Blumberger, J.},\ntitle = {{Identification of high-mobility tetracene derivatives using\nnon-adiabatic molecular dynamics simulation}},\njournal = {{J. Mater. Chem. C}},\nvolume = {8},\npages = {1054-1064},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2020},\ntype = {Journal Article},\ndoi = {10.1039\/C9TC05270D}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2019<\/h3>     <ul class=\"papercite_bibliography\">       <li>           <a href='http:\/\/dx.doi.org\/10.1039\/C9CP04770K' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        A. Carof, S. Giannini, and J. Blumberger, &#8220;How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics &#8211; beyond the hopping\/band paradigm,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys.<\/span>, vol. 21, pp. 26368-26386, 2019. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_326\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_326_block\"><pre><code class=\"tex bibtex\">@article{Carof19,\nauthor = {Carof, A. and Giannini, S. and Blumberger, J.},\ntitle = {{How to calculate charge mobility in molecular materials\nfrom surface hopping non-adiabatic molecular dynamics -\nbeyond the hopping\/band paradigm}},\njournal = {{Phys. Chem. Chem. Phys.}},\nvolume = {21},\npages = {26368-26386},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2019},\ntype = {Journal Article},\ndoi = {10.1039\/C9CP04770K}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpcb.9b05253' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        X. Jiang, Z. Futera, and J. Blumberger, &#8220;Ergodicity-breaking in thermal biological electron transfer? Cytochrome c revisited,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. B<\/span>, vol. 123, pp. 7588-7598, 2019. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_327\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_327_block\"><pre><code class=\"tex bibtex\">@article{Jiang19jpcb,\nauthor = {Jiang, X. and Futera, Z. and Blumberger, J.},\ntitle = {{Ergodicity-breaking in thermal biological electron\ntransfer? Cytochrome c revisited}},\njournal = {{J. Phys. Chem. B}},\nvolume = {123},\npages = {7588-7598},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2019},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpcb.9b05253}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1038\/s41467-019-11775-9' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        S. Giannini, A. Carof, M. Ellis, H. Yang, O. G. Ziogos, S. Ghosh, and J. Blumberger, &#8220;Quantum localization and delocalization of charge carriers in organic semiconducting crystals,&#8221; <span style=\"font-style: italic\">Nat. Commun.<\/span>, vol. 10, p. 3843, 2019. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_328\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_328_block\"><pre><code class=\"tex bibtex\">@article{Giannini19,\nauthor = {Giannini, S. and Carof, A. and Ellis, M. and Yang, H. and\nZiogos, O. G. and Ghosh, S. and Blumberger, J.},\ntitle = {{Quantum localization and delocalization of charge\ncarriers in organic semiconducting crystals}},\njournal = {{Nat. Commun.}},\nvolume = {10},\npages = {3843},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2019},\ntype = {Journal Article},\ndoi = {10.1038\/s41467-019-11775-9}\n}<\/code><\/pre><\/div>         <\/li>       <li>                   S. Giannini, A. Carof, M. Ellis, H. Yang, O. G. Ziogos, S. Ghosh, and J. Blumberger, &#8220;Correction to &#8220;Quantum localization and delocalization of charge carriers in organic semiconducting crystals&#8221;,&#8221; <span style=\"font-style: italic\">Nat. Commun.<\/span>, 2019. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_329\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_329_block\"><pre><code class=\"tex bibtex\">@article{Giannini19corr,\nauthor = {Giannini, S. and Carof, A. and Ellis, M. and Yang, H. and\nZiogos, O. G. and Ghosh, S. and Blumberger, J.},\ntitle = {{Correction to ``Quantum localization and delocalization of charge\ncarriers in organic semiconducting crystals\"}},\njournal = {{Nat. Commun.}},\nvolume = {},\npages = {},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2019},\ntype = {Journal Article},\ndoi = {}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jctc.9b00415' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        P. G\u00fctlein, L. Lang, K. Reuter, J. Blumberger, and H. Oberhofer, &#8220;Towards first-principles-level polarization energies in force fields: A Gaussian basis for the atom-condensed Kohn-Sham method,&#8221; <span style=\"font-style: italic\">J. Chem. Theor. Comput.<\/span>, vol. 15, pp. 4516-4525, 2019. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_330\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_330_block\"><pre><code class=\"tex bibtex\">@article{Gutlein19,\nauthor = {G\\\"utlein, P. and Lang, L. and Reuter, K. and Blumberger, J. and\nOberhofer, H.},\ntitle = {{Towards first-principles-level polarization energies\nin force fields: A Gaussian basis for the atom-condensed\nKohn-Sham method}},\njournal = {{J. Chem. Theor. Comput.}},\nvolume = {15},\npages = {4516-4525},\nkeywords = {A3: Machine Learning and Force Fields},\nyear = {2019},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jctc.9b00415}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/jacs.9b06858' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. van Wonderen, C. Hall, X. Jiang, K. Adamczyk, A. Carof, I. Heisler, S. Piper, T. Clarke, N. Watmough, I. Sazanovich, M. Towrie, S. R. Meech, J. Blumberger, and J. Butt, &#8220;Ultra-fast light-driven electron transfer in a Ru(II)tris(bipyridine)-labelled multiheme cytochrome,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 141, pp. 15190-15200, 2019. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_331\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_331_block\"><pre><code class=\"tex bibtex\">@article{vanWonderen19,\nauthor = {van Wonderen, J. and Hall, C. and Jiang, X. and Adamczyk, K.\nand Carof, A. and Heisler, I. and Piper, S. and Clarke, T. and\nWatmough, N. and Sazanovich, I. and Towrie, M. and Meech, S. R.\nand Blumberger, J. and Butt, J.},\ntitle = {{Ultra-fast light-driven electron transfer in a\nRu(II)tris(bipyridine)-labelled multiheme cytochrome}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {141},\npages = {15190-15200},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2019},\ntype = {Journal Article},\ndoi = {10.1021\/jacs.9b06858}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1039\/C9FD00046A' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        S. Ghosh, S. Giannini, K. Lively, and J. Blumberger, &#8220;Nonadiabatic dynamics with quantum nuclei: Simulating charge transfer with ring polymer surface hopping,&#8221; <span style=\"font-style: italic\">Faraday Discuss.<\/span>, vol. 221, pp. 501-525, 2019. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_332\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_332_block\"><pre><code class=\"tex bibtex\">@article{Ghosh19,\nauthor = {Ghosh, S. and Giannini, S. and Lively, K. and Blumberger, J},\ntitle = {{Nonadiabatic dynamics with quantum nuclei: Simulating charge\ntransfer with ring polymer surface hopping}},\njournal = {{Faraday Discuss.}},\nvolume = {221},\npages = {501-525},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2019},\ntype = {Journal Article},\ndoi = {10.1039\/C9FD00046A}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1073\/pnas.1818003116' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        X. Jiang, B. Burger, F. Gajdos, C. Bortolotti, Z. Futera, M. Breuer, and J. Blumberger, &#8220;Kinetics of trifurcated electron flow in the bacterial deca-heme cytochromes MtrC and MtrF,&#8221; <span style=\"font-style: italic\">Proc. Nat. Acad. Sci. USA<\/span>, vol. 116, pp. 3425-3430, 2019. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_333\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_333_block\"><pre><code class=\"tex bibtex\">@article{Jiang19pnas,\nauthor = {Jiang, X. and Burger, B. and Gajdos, F. and Bortolotti, C.\nand Futera, Z. and Breuer, M. and Blumberger, J.},\ntitle = {{Kinetics of trifurcated electron flow in the bacterial deca-heme\ncytochromes MtrC and MtrF}},\njournal = {{Proc. Nat. Acad. Sci. USA}},\nvolume = {116},\npages = {3425-3430},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2019},\ntype = {Journal Article},\ndoi = {10.1073\/pnas.1818003116}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1073\/pnas.2208173119' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        X. Jiang, B. Burger, F. Gajdos, C. Bortolotti, Z. Futera, M. Breuer, and J. Blumberger, &#8220;Correction to &#8220;Kinetics of trifurcated electron flow in the bacterial deca-heme cytochromes MtrC and MtrF&#8221;,&#8221; <span style=\"font-style: italic\">Proc. Nat. Acad. Sci. USA<\/span>, vol. 119, p. e2208173119, 2019. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_334\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_334_block\"><pre><code class=\"tex bibtex\">@article{Jiang19pnascorr,\nauthor = {Jiang, X. and Burger, B. and Gajdos, F. and Bortolotti, C.\nand Futera, Z. and Breuer, M. and Blumberger, J.},\ntitle = {{Correction to ``Kinetics of trifurcated electron flow in the bacterial deca-heme\ncytochromes MtrC and MtrF\"}},\njournal = {{Proc. Nat. Acad. Sci. USA}},\nvolume = {119},\npages = {e2208173119},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2019},\ntype = {Journal Article},\ndoi = {10.1073\/pnas.2208173119}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2018<\/h3>     <ul class=\"papercite_bibliography\">       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jctc.8b00992' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        Z. Futera and J. Blumberger, &#8220;Adsorption of amino acids on gold: assessing the accuracy of the GolP-CHARMM forcefield and parametrization of Au-S bonds,&#8221; <span style=\"font-style: italic\">J. Chem. Theory Comput.<\/span>, vol. 15, pp. 613-624, 2018. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_335\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_335_block\"><pre><code class=\"tex bibtex\">@article{Futera18,\nauthor = {Futera, Z. and Blumberger, J.},\ntitle = {{Adsorption of amino acids on gold: assessing the accuracy\nof the GolP-CHARMM forcefield and parametrization of Au-S bonds}},\njournal = {{J. Chem. Theory Comput.}},\nvolume = {15},\npages = {613-624},\nkeywords = {A3: Machine Learning and Force Fields},\nyear = {2018},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jctc.8b00992}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpclett.8b01870' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        O. R. Gittus, G. F. von Rudorff, K. M. Rosso, and J. Blumberger, &#8220;Acidity constants of the hematite-liquid water interface from ab-initio molecular dynamics,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett<\/span>, vol. 9, pp. 5574-5582, 2018. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_336\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_336_block\"><pre><code class=\"tex bibtex\">@article{Gittus18,\nauthor = {Gittus, O. R. and Rudorff, G. F. von and Rosso, K. M. and Blumberger, J.},\ntitle = {{Acidity constants of the hematite-liquid water interface\nfrom ab-initio molecular dynamics}},\njournal = {{J. Phys. Chem. Lett}},\nvolume = {9},\npages = {5574-5582},\nkeywords = {B2. Electron Transfer: Oxide Materials},\nyear = {2018},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpclett.8b01870}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1039\/c8sc01716f' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        K. Garg, M. Ghosh, T. Eliash, J. H. van Wonderen, J. N. Butt, L. Shi, X. Jiang, Z. Futera, J. Blumberger, I. Pecht, M. Sheves, and D. Cahen, &#8220;Direct evidence for heme-assisted solid-state electronic conduction in multi-heme c-type cytochromes,&#8221; <span style=\"font-style: italic\">Chem. Sci.<\/span>, vol. 9, pp. 7304-7310, 2018. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_337\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_337_block\"><pre><code class=\"tex bibtex\">@article{Garg18,\nauthor = {Garg, K and Ghosh, M. and Eliash, T. and van Wonderen, J. H. and\nButt, J. N. and Shi, L. and Jiang, X. and Futera, Z. and Blumberger, J.\nand Pecht, I. and Sheves, M. and Cahen, D.},\ntitle = {{Direct evidence for heme-assisted solid-state electronic conduction in\nmulti-heme c-type cytochromes}},\njournal = {{Chem. Sci.}},\nvolume = {9},\npages = {7304-7310},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2018},\ntype = {Journal Article},\ndoi = {10.1039\/c8sc01716f}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1016\/j.cbpa.2018.06.021' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, &#8220;Electron transfer and transport through multi-heme proteins: recent progress and future directions,&#8221; <span style=\"font-style: italic\">Curr. Opin. Chem. Biol.<\/span>, vol. 47, pp. 24-31, 2018. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_338\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_338_block\"><pre><code class=\"tex bibtex\">@article{Blumberger18,\nauthor = {Blumberger, J.},\ntitle = {{Electron transfer and transport through multi-heme proteins:\nrecent progress and future directions}},\njournal = {{Curr. Opin. Chem. Biol.}},\nvolume = {47},\npages = {24-31},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2018},\ntype = {Journal Article},\ndoi = {10.1016\/j.cbpa.2018.06.021}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1080\/00268976.2018.1489084' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        D. Manna, J. Blumberger, J. M. L. Martin, and L. Kronik, &#8220;Prediction of electronic couplings for molecular charge transfer using optimally-tuned range-separated hybrid functionals,&#8221; <span style=\"font-style: italic\">Mol. Phys.<\/span>, vol. 116, pp. 2497-2505, 2018. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_339\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_339_block\"><pre><code class=\"tex bibtex\">@article{Manna18,\nauthor = {Manna, D. and Blumberger, J. and Martin, J. M. L. and Kronik, L.},\ntitle = {{Prediction of electronic couplings for molecular charge\ntransfer using optimally-tuned range-separated hybrid functionals}},\njournal = {{Mol. Phys.}},\nvolume = {116},\npages = {2497-2505},\nkeywords = {B1. Electron Transfer: Methodology},\nyear = {2018},\ntype = {Journal Article},\ndoi = {10.1080\/00268976.2018.1489084}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpclett.8b01112' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        S. Giannini, A. Carof, and J. Blumberger, &#8220;Crossover from hopping to band-like charge transport in an organic semiconductor model: Atomistic non-adiabatic molecular dynamics simulation ,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett<\/span>, vol. 9, pp. 3116-3123, 2018. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_340\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_340_block\"><pre><code class=\"tex bibtex\">@article{Giannini18,\nauthor = {Giannini, S. and Carof, A. and Blumberger, J.},\ntitle = {{Crossover from hopping to band-like charge transport in an\norganic semiconductor model: Atomistic non-adiabatic molecular dynamics simulation }},\njournal = {{J. Phys. Chem. Lett}},\nvolume = {9},\npages = {3116-3123},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2018},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpclett.8b01112}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2017<\/h3>     <ul class=\"papercite_bibliography\">       <li>           <a href='http:\/\/dx.doi.org\/10.1063\/1.5003820' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        A. Carof, S. Giannini, and J. Blumberger, &#8220;Detailed balance, internal consistency and energy conservation in fragment orbital-based surface hopping,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 147, p. 214113, 2017. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_341\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_341_block\"><pre><code class=\"tex bibtex\">@article{Carof17,\nauthor = {Carof, A. and Giannini, S. and Blumberger, J.},\ntitle = {{Detailed balance, internal consistency and energy\nconservation in fragment orbital-based surface hopping}},\njournal = {{J. Chem. Phys.}},\nvolume = {147},\npages = {214113},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nyear = {2017},\ntype = {Journal Article},\ndoi = {10.1063\/1.5003820}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/jacs.7b08831' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        X. Jiang, Z. Futera, M. E. Ali, F. Gajdos, G. F. von Rudorff, A. Carof, M. Breuer, and J. Blumberger, &#8220;Cysteine linkages accelerate electron flow through tetra-heme protein STC,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 139, p. 17237\u201317240, 2017. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_342\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_342_block\"><pre><code class=\"tex bibtex\">@article{Jiang17,\nauthor = {Jiang, X. and Futera, Z. and Ali, Md. E. and Gajdos, F.\nand Rudorff, G. F. von and Carof, A. and Breuer, M.\nand Blumberger, J.},\ntitle = {{Cysteine linkages accelerate electron flow through tetra-heme\nprotein STC}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {139},\npages = {17237--17240},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2017},\ntype = {Journal Article},\ndoi = {10.1021\/jacs.7b08831}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/jacs.2c02709' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        X. Jiang, Z. Futera, M. E. Ali, F. Gajdos, G. F. von Rudorff, A. Carof, M. Breuer, and J. Blumberger, &#8220;Correction to &#8220;Cysteine linkages accelerate electron flow through tetra-heme protein STC&#8221;,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 144, pp. 7010-7012, 2017. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_343\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_343_block\"><pre><code class=\"tex bibtex\">@article{Jiang17corr,\nauthor = {Jiang, X. and Futera, Z. and Ali, Md. E. and Gajdos, F.\nand Rudorff, G. F. von and Carof, A. and Breuer, M.\nand Blumberger, J.},\ntitle = {{Correction to ``Cysteine linkages accelerate electron flow through tetra-heme\nprotein STC\"}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {144},\npages = {7010-7012},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2017},\ntype = {Journal Article},\ndoi = {10.1021\/jacs.2c02709}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1073\/pnas.1716813114' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        M. Breuer, K. M. Rosso, and J. Blumberger, &#8220;Redox potentials in the decaheme cytochrome MtrF: Poisson\u2013Boltzmann vs. molecular dynamics simulations,&#8221; <span style=\"font-style: italic\">Proc. Nat. Acad. Sci. USA<\/span>, vol. 114, p. E10028, 2017. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_344\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_344_block\"><pre><code class=\"tex bibtex\">@article{Breuer17,\nauthor = {Breuer, M. and Rosso, K. M. and Blumberger, J.},\ntitle = {{Redox potentials in the decaheme cytochrome MtrF: Poisson\u2013Boltzmann\nvs. molecular dynamics simulations}},\njournal = {{Proc. Nat. Acad. Sci. USA}},\nvolume = {114},\npages = {E10028},\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2017},\ntype = {Journal Article},\ndoi = {10.1073\/pnas.1716813114}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpcc.7b06566' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        Z. Futera and J. Blumberger, &#8220;Electronic couplings for charge transfer across molecule\/metal and molecule\/semiconductor interfaces: performance of the projector operator-based diabatization approach,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. C<\/span>, vol. 121, pp. 19677-19689, 2017. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_345\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_345_block\"><pre><code class=\"tex bibtex\">@article{Futera17,\nauthor = {Futera, Z. and Blumberger, J.},\ntitle = {{Electronic couplings for charge transfer across molecule\/metal and molecule\/semiconductor interfaces: performance of the projector operator-based diabatization approach}},\njournal = {{J. Phys. Chem. C}},\nvolume = {121},\npages = {19677-19689},\nkeywords = {B1. Electron Transfer: Methodology},\nyear = {2017},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpcc.7b06566}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpcc.2c00450' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        Z. Futera and J. Blumberger, &#8220;Correction to &#8220;Electronic couplings for charge transfer across molecule\/metal and molecule\/semiconductor interfaces: performance of the projector operator-based diabatization approach&#8221;,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. C<\/span>, vol. 126, pp. 3301-3303, 2017. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_346\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_346_block\"><pre><code class=\"tex bibtex\">@article{Futera17corr,\nauthor = {Futera, Z. and Blumberger, J.},\ntitle = {{Correction to ``Electronic couplings for charge transfer across molecule\/metal and\nmolecule\/semiconductor interfaces: performance of the projector operator-based diabatization approach\"}},\njournal = {{J. Phys. Chem. C}},\nvolume = {126},\npages = {3301-3303},\nkeywords = {B1. Electron Transfer: Methodology},\nyear = {2017},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpcc.2c00450}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.chemrev.7b00086' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        H. Oberhofer, K. Reuter, and J. Blumberger, &#8220;Charge Transport in Molecular Materials: an Assessment of Computational Methods,&#8221; <span style=\"font-style: italic\">Chem. Rev.<\/span>, vol. 117, pp. 10319-10357, 2017. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_347\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_347_block\"><pre><code class=\"tex bibtex\">@article{Oberhofer17,\nauthor = {Oberhofer, H. and Reuter, K. and Blumberger, J.},\ntitle = {{Charge Transport in Molecular Materials: an Assessment of Computational Methods}},\njournal = {{Chem. Rev.}},\nvolume = {117},\npages = {10319-10357},\nkeywords = {B3. Electron Transfer: Organic Molecules and Semiconductors},\nyear = {2017},\ntype = {Journal Article},\ndoi = {10.1021\/acs.chemrev.7b00086}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jctc.6b01121' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        G. F. von Rudorff, R. Jakobsen, K. M. Rosso, and J. Blumberger, &#8220;Improving the performance of hybrid functional-based molecular dynamics simulation through screening of Hartree-Fock exchange forces,&#8221; <span style=\"font-style: italic\">J. Chem. Theor. Comput.<\/span>, vol. 13, pp. 2178-2184, 2017. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_348\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_348_block\"><pre><code class=\"tex bibtex\">@article{Rudorff17,\nauthor = {Rudorff, G. F. von and Jakobsen, R. and Rosso, K. M and Blumberger, J.},\ntitle = {{Improving the performance of hybrid functional-based molecular dynamics simulation through screening of Hartree-Fock exchange forces}},\njournal = {{J. Chem. Theor. Comput.}},\nvolume = {13},\npages = {2178-2184},\nkeywords = {B1. Electron Transfer: Methodology},\nyear = {2017},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jctc.6b01121}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpcc.7b00618' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        H. Yang, F. Gajdos, and J. Blumberger, &#8220;Inter-molecular charge transfer parameters, electron-phonon couplings, and the validity of polaron hopping models in organic semiconducting crystals: rubrene, pentacene and C60,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. C<\/span>, vol. 121, pp. 7689-7696, 2017. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_349\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_349_block\"><pre><code class=\"tex bibtex\">@article{Yang17,\nauthor = {Yang, H. and Gajdos, F. and Blumberger, J.},\ntitle = {{Inter-molecular charge transfer parameters, electron-phonon couplings,\nand the validity of polaron hopping models in organic semiconducting\ncrystals: rubrene, pentacene and C60}},\njournal = {{J. Phys. Chem. C}},\nkeywords = {B3. Electron Transfer: Organic Molecules and Semiconductors},\nvolume = {121},\npages = {7689-7696},\nyear = {2017},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jpcc.7b00618}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/jacs.6b13096' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        M. E. McBriarty, G. F. von Rudorff, J. E. Stubbs, P. J. Eng, J. Blumberger, and K. M. Rosso, &#8220;Structure and dynamics at a complex hematite-water interface,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 139, pp. 2581-2584, 2017. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_350\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_350_block\"><pre><code class=\"tex bibtex\">@article{McBriarty17,\nauthor = {McBriarty, M. E. and Rudorff, G. F. von and Stubbs, J. E. and Eng, P. J. and Blumberger, J. and Rosso, K. M.},\ntitle = {{Structure and dynamics at a complex hematite-water interface}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {139},\npages = {2581-2584},\nkeywords = {B2. Electron Transfer: Oxide Materials},\nyear = {2017},\ntype = {Journal Article},\ndoi = {10.1021\/jacs.6b13096}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1038\/nchem.2592' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        A. Kubas, C. Orain, D. De Sancho, L. Saujet, M. Sensi, C. Gauquelin, I. Meynial-Salles, P. Soucaille, H. Bottin, C. Baffert, V. Fourmond, R. B. Best, J. Blumberger, and C. Leger, &#8220;Mechanism of O2 diffusion and reduction in FeFe hydrogenase,&#8221; <span style=\"font-style: italic\">Nature Chemistry<\/span>, vol. 9, pp. 88-95, 2017. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_351\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_351_block\"><pre><code class=\"tex bibtex\">@article{Kubas17,\nauthor = {Kubas, A. and Orain, C. and De Sancho, D. and\nSaujet, L. and Sensi, M. and Gauquelin, C. and\nMeynial-Salles, I. and Soucaille, P. and Bottin, H.\nand Baffert, C. and Fourmond, V. and Best, R. B.\nand Blumberger, J. and Leger, C.},\ntitle = {{Mechanism of O2 diffusion and reduction in FeFe\nhydrogenase}},\njournal = {{Nature Chemistry}},\nvolume = {9},\npages = {88-95},\nyear = {2017},\nkeywords= {D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},\ndoi = {10.1038\/nchem.2592}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2016<\/h3>     <ul class=\"papercite_bibliography\">       <li>           <a href='http:\/\/dx.doi.org\/10.1039\/C6FD90078J' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        S. C. Althorpe, N. Ananth, G. Angulo, R. D. Astumian, V. Beniwal, J. Blumberger, P. G. Bolhuis, B. Ensing, D. R. Glowacki, S. Habershon, S. Hammes-Schiffer, T. J. H. Hele, N. Makri, D. E. Manolopoulos, L. K. McKemmish, M. T. F. III, W. H. Miller, A. J. Mulholland, T. Nekipelova, E. Pollak, J. O. Richardson, M. Richter, P. R. Chowdhury, D. Shalashilin, and R. Szabla, &#8220;Non-adiabatic reactions: general discussion,&#8221; <span style=\"font-style: italic\">Faraday Discuss.<\/span>, pp. 311-344, 2016. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_352\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_352_block\"><pre><code class=\"tex bibtex\">@article{Althorpe16,\nauthor = {Althorpe, S. C. and Ananth, N. and G. Angulo and Astumian, R. D. and Beniwal, V. and J. Blumberger and Bolhuis, P. G. and Ensing, B. and Glowacki, D. R. and Habershon, S. and Hammes-Schiffer, S. and Hele, T. J. H. and N. Makri and Manolopoulos, D. E. and McKemmish, L. K. and III, T. F. Miller and Miller, W. H. and Mulholland, A. J. and Nekipelova, T. and Pollak, E. and Richardson, J. O. and Richter, M. and Chowdhury, P. R. and Shalashilin, D. and Szabla, R.},\ntitle = {{Non-adiabatic reactions: general discussion}},\njournal = {{Faraday Discuss.}},\npages = {311-344},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\nDOI = {10.1039\/c6fd90078j},\nyear = {2016},\ntype = {Journal Article},\ndoi = {10.1039\/C6FD90078J}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1039\/C6FD00107F' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Spencer, L. Scalfi, A. Carof, and J. Blumberger, &#8220;Confronting Surface Hopping Molecular Dynamics with Marcus Theory for a molecular donor-acceptor system,&#8221; <span style=\"font-style: italic\">Faraday Discuss.<\/span>, vol. 195, pp. 215-236, 2016. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_353\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_353_block\"><pre><code class=\"tex bibtex\">@article{Spencer16faraday,\nauthor = {Spencer, J. and Scalfi, L. and Carof, A. and Blumberger, J.},\ntitle = {{Confronting Surface Hopping Molecular Dynamics\nwith Marcus Theory for a molecular donor-acceptor system}},\njournal = {{Faraday Discuss.}},\nvolume = {195},\npages = {215-236},\nyear = {2016},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\ndoi = {10.1039\/C6FD00107F}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1063\/1.4960144' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Spencer, F. Gajdos, and J. Blumberger, &#8220;FOB-SH: Fragment orbital-based surface hopping for charge carrier transport in organic and biological molecules and materials,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 145, p. 64102, 2016. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_354\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_354_block\"><pre><code class=\"tex bibtex\">@article{Spencer16jcp,\nauthor = {Spencer, J. and Gajdos, F. and Blumberger, J.},\ntitle = {{FOB-SH: Fragment orbital-based surface hopping for charge carrier transport in organic and biological molecules and materials}},\njournal = {{J. Chem. Phys.}},\nvolume = {145},\npages = {064102},\nyear = {2016},\nkeywords = {A1. Non-adiabatic molecular dynamics: Methodology},\ndoi = {10.1063\/1.4960144}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jctc.6b00564' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        N. Gillet, L. Berstis, X. Wu, F. Gajdos, A. Heck, A. de la Lande, J. Blumberger, and M. Elstner, &#8220;Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level,&#8221; <span style=\"font-style: italic\">J. Chem. Theor. Comput.<\/span>, vol. 12, pp. 4793-4805, 2016. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_355\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_355_block\"><pre><code class=\"tex bibtex\">@article{Gillet16,\nauthor = {Gillet, N. and Berstis, L. and Wu, X. and Gajdos, F. and Heck, A. and Lande, A. de la and Blumberger, J. and Elstner, M.},\ntitle = {{Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level}},\njournal = {{J. Chem. Theor. Comput.}},\nvolume = {12},\npages = {4793-4805},\nkeywords = {B1. Electron Transfer: Methodology},\nDOI = {10.1021\/acs.jctc.6b00564},\nyear = {2016},\ntype = {Journal Article}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1088\/0953-8984\/28\/39\/394001' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        G. F. von Rudorff, R. Jakobsen, K. M. Rosso, and J. Blumberger, &#8220;Hematite(001)-liquid water interface from hybrid density functional-based molecular dynamics,&#8221; <span style=\"font-style: italic\">J. Phys.: Condens. Matter<\/span>, vol. 28, p. 394001, 2016. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_356\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_356_block\"><pre><code class=\"tex bibtex\">@article{Rudorff16jp,\nauthor = {von Rudorff, G. F. and Jakobsen, R. and Rosso, K. M\nand Blumberger, J.},\ntitle = {{Hematite(001)-liquid water interface from\nhybrid density functional-based molecular dynamics}},\njournal = {{J. Phys.: Condens. Matter}},\nvolume = {28},\npages = {394001},\nyear = {2016},\nkeywords= {B2. Electron Transfer: Oxide Materials},\ndoi = {10.1088\/0953-8984\/28\/39\/394001}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1016\/bs.mie.2016.05.039' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        P. Wang, D. De Sancho, R. B. Best, and J. Blumberger, &#8220;Chapter 13: Computation of rate constants for diffusion of small ligands to and from buried protein active sites,&#8221; <span style=\"font-style: italic\">Methods in Enzymology<\/span>, vol. 578, pp. 299-326, 2016. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_357\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_357_block\"><pre><code class=\"tex bibtex\">@article{Wang16,\nauthor = {Wang, P. and De Sancho, D. and Best, R. B.\nand Blumberger, J.},\ntitle = {{Chapter 13: Computation of rate constants for diffusion\nof small ligands to and from buried protein\nactive sites}},\njournal = {{Methods in Enzymology}},\nvolume = {578},\npages = {299-326},\nyear = {2016},\nkeywords= {D1. Ligand diffusion and binding: Methodology},\ndoi = {10.1016\/bs.mie.2016.05.039}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.jpclett.6b00165' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        G. F. von Rudorff, R. Jakobsen, K. M. Rosso, and J. Blumberger, &#8220;Fast interconversion of hydrogen bonding at the hematite(001)-liquid water interface,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett.<\/span>, vol. 7, pp. 1155-1160, 2016. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_358\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_358_block\"><pre><code class=\"tex bibtex\">@article{Rudorff16,\nauthor = {von Rudorff, G. F. and Jakobsen, R. and Rosso, K. M\nand Blumberger, J.},\ntitle = {{Fast interconversion of hydrogen bonding at the\nhematite(001)-liquid water interface}},\njournal = {{J. Phys. Chem. Lett.}},\nvolume = {7},\npages = {1155-1160},\nyear = {2016},\nkeywords= {B2. Electron Transfer: Oxide Materials},\ndoi = {10.1021\/acs.jpclett.6b00165}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2015<\/h3>     <ul class=\"papercite_bibliography\">       <li>           <a href='http:\/\/dx.doi.org\/10.1016\/j.bpj.2015.10.038' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        M. Breuer, K. M. Rosso, and J. Blumberger, &#8220;Flavin binding to the deca-heme cytochrome MtrC: Insights from computational molecular simulation,&#8221; <span style=\"font-style: italic\">Biophys. J.<\/span>, vol. 109, pp. 2614-2624, 2015. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_359\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_359_block\"><pre><code class=\"tex bibtex\">@article{Breuer15bj,\nauthor = {Breuer, M. and Rosso, K. M. and Blumberger, J.},\ntitle = {{Flavin binding to the deca-heme cytochrome MtrC: Insights from computational molecular simulation}},\njournal = {{Biophys. J.}},\nvolume = {109},\npages = {2614-2624},\nyear = {2015},\nkeywords= {B4. Electron Transfer: Proteins},\ndoi = {10.1016\/j.bpj.2015.10.038}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/acs.chemrev.5b00298' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, &#8220;Recent advances in the theory and molecular simulation of biological electron transfer reactions,&#8221; <span style=\"font-style: italic\">Chem. Rev.<\/span>, vol. 115, pp. 11191-11238, 2015. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_360\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_360_block\"><pre><code class=\"tex bibtex\">@article{Blumberger15,\nauthor = {Blumberger, J.},\ntitle = {{Recent advances in the theory and molecular simulation of biological electron transfer reactions}},\njournal = {{Chem. Rev.}},\nvolume = {115},\npages = {11191-11238},\nyear = {2015},\nkeywords= {B4. Electron Transfer: Proteins},\ndoi = {10.1021\/acs.chemrev.5b00298}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/ct5011455' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        D. De Sancho, A. Kubas, P. Wang, J. Blumberger, and R. B. Best, &#8220;Identification of Mutational Hot Spots for Substrate Diffusion: Application to Myoglobin,&#8221; <span style=\"font-style: italic\">J. Chem. Theory Comput.<\/span>, vol. 11, p. 1919, 2015. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_361\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_361_block\"><pre><code class=\"tex bibtex\">@article{DeSancho15,\nauthor = {De Sancho, D. and Kubas, A. and Wang, P. and Blumberger, J. and Best, R. B.},\ntitle = {{Identification of Mutational Hot Spots for\nSubstrate Diffusion: Application\nto Myoglobin}},\njournal = {{J. Chem. Theory Comput.}},\nvolume = {11},\npages = {1919},\nyear = {2015},\nkeywords= {D1. Ligand diffusion and binding: Methodology},\ndoi = {10.1021\/ct5011455}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1016\/j.mee.2015.04.009' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        K. P. McKenna and J. Blumberger, &#8220;First principles modelling of electron tunneling between defects in m-HfO2,&#8221; <span style=\"font-style: italic\">Microelectronic Engineering<\/span>, vol. 147, pp. 235-238, 2015. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_362\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_362_block\"><pre><code class=\"tex bibtex\">@article{McKenna15,\nauthor = {McKenna, K. P. and Blumberger, J.},\ntitle = {{First principles modelling of electron tunneling between defects in m-HfO2}},\njournal = {{Microelectronic Engineering}},\nvolume = {147},\npages = {235-238},\nyear = {2015},\nkeywords={B2. Electron Transfer: Oxide Materials},\ndoi = {10.1016\/j.mee.2015.04.009}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1039\/C4CP04749D' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        A. Kubas, F. Gajdos, A. Heck, H. Oberhofer, M. Elstner, and J. Blumberger, &#8220;Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II.,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys.<\/span>, vol. 17, pp. 14342-14354, 2015. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_363\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_363_block\"><pre><code class=\"tex bibtex\">@article{Kubas15pccp,\nauthor = {Kubas, A. and Gajdos, F. and Heck, A. and Oberhofer, H. and Elstner, M. and Blumberger, J.},\ntitle = {{Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II.}},\njournal = {{Phys. Chem. Chem. Phys.}},\nvolume = {17},\npages = {14342-14354},\nyear = {2015},\nkeywords={B1. Electron Transfer: Methodology},\ndoi = {10.1039\/C4CP04749D}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1098\/rsif.2014.1117' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        M. Breuer, K. M. Rosso, J. Blumberger, and J. N. Butt, &#8220;Multi-heme Cytochromes in Shewanella oneidensis MR-1: Structures, Functions and Opportuntities,&#8221; <span style=\"font-style: italic\">J. R. Soc. Interface<\/span>, vol. 12, p. 20141117, 2015. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_364\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_364_block\"><pre><code class=\"tex bibtex\">@article{Breuer15,\nauthor = {Breuer, M. and Rosso, K. M. and Blumberger, J. and Butt, J. N.},\ntitle = {{Multi-heme Cytochromes in Shewanella oneidensis MR-1: Structures, Functions and Opportuntities}},\njournal = {{J. R. Soc. Interface}},\nvolume = {12},\npages = {20141117},\nyear = {2015},\nkeywords={B4. Electron Transfer: Proteins},\ndoi = {10.1098\/rsif.2014.1117}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2014<\/h3>     <ul class=\"papercite_bibliography\">       <li>           <a href='http:\/\/dx.doi.org\/10.1038\/nchem.1892' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        V. Fourmond, C. Greco, K. Sybirna, C. Baffert, P. Wang, P. Ezanno, M. Montefiori, M. Bruschi, I. Meynial-Salles, P. Soucaille, J. Blumberger, H. Bottin, D. L. Gioia, and C. Leger, &#8220;The oxidative inactivation of FeFe hydrogenase reveals the plasticity of the H-cluster,&#8221; <span style=\"font-style: italic\">Nature Chemistry<\/span>, vol. 6, p. 336, 2014. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_365\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_365_block\"><pre><code class=\"tex bibtex\">@article{Fourmond14,\nauthor = {V. Fourmond and C. Greco and K. Sybirna and C. Baffert and P. Wang and P. Ezanno and M. Montefiori and M. Bruschi and I. Meynial-Salles and P. Soucaille and J. Blumberger and H. Bottin and L. De Gioia and Leger, C.},\ntitle = {{The oxidative inactivation of FeFe hydrogenase reveals the plasticity of the H-cluster}},\njournal = {{Nature Chemistry}},\nvolume = {6},\npages = {336},\nyear = {2014},\nkeywords={D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},\ndoi = {10.1038\/nchem.1892}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1002\/anie.201400534' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        A. Kubas, D. D. Sancho, R. Best, and J. Blumberger, &#8220;Aerobic damage of [FeFe] hydrogenases: activation barriers for O2 chemical attachment,&#8221; <span style=\"font-style: italic\">Angew. Chem. Int. Ed.<\/span>, vol. 53, pp. 4081-4084, 2014. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_366\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_366_block\"><pre><code class=\"tex bibtex\">@article{Kubas14acie,\nauthor = {Kubas, A. and Sancho, D. De and Best, R. and Blumberger, J.},\ntitle = {{Aerobic damage of [FeFe] hydrogenases: activation barriers for O2 chemical attachment}},\njournal = {{Angew. Chem. Int. Ed.}},\nvolume = {53},\npages = {4081-4084},\nyear = {2014},\nkeywords={D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},\ndoi = {10.1002\/anie.201400534}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1063\/1.4867077' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        A. Kubas, F. Hoffmann, A. Heck, H. Oberhofer, M. Elstner, and J. Blumberger, &#8220;Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 140, p. 104105, 2014. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_367\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_367_block\"><pre><code class=\"tex bibtex\">@article{Kubas14jcp,\nauthor = {Kubas, A. and Hoffmann, F. and Heck, A. and Oberhofer, H. and Elstner, M. and Blumberger, J.},\ntitle = {{Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations}},\njournal = {{J. Chem. Phys.}},\nvolume = {140},\npages = {104105},\nyear = {2014},\nkeywords={B1. Electron Transfer: Methodology},\ndoi = {10.1063\/1.4867077}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1039\/C4EE01848F' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        C. Greco, V. Fourmond, C. Baffert, P. Wang, S. Dementin, P. Bertrand, M. Bruschi, J. Blumberger, L. de Gioia, and C. Leger, &#8220;Combining experimental and theoretical methods to learn about the reactivity of gas-processing metalloenzymes,&#8221; <span style=\"font-style: italic\">Energy Environ. Sci.<\/span>, vol. 7, p. 3543, 2014. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_368\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_368_block\"><pre><code class=\"tex bibtex\">@article{Greco14,\nauthor = {Greco, C. and Fourmond, V. and Baffert, C. and Wang, P. and Dementin, S. and Bertrand, P. and Bruschi, M. and Blumberger, J. and Gioia, L. de and Leger, C.},\ntitle = {{Combining experimental and theoretical methods to learn about the reactivity of gas-processing metalloenzymes}},\njournal = {{Energy Environ. Sci.}},\nvolume = {7},\npages = {3543},\nyear = {2014},\nkeywords={D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},\ndoi = {10.1039\/C4EE01848F}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/ct500527v' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        F. Gajdos, S. Valner, F. Hoffmann, J. Spencer, M. Breuer, A. Kubas, M. Dupuis, and J. Blumberger, &#8220;Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules,&#8221; <span style=\"font-style: italic\">J. Chem. Theory Comput.<\/span>, vol. 10, p. 4653, 2014. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_369\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_369_block\"><pre><code class=\"tex bibtex\">@article{Gajdos14,\nauthor = {Gajdos, F. and Valner, S. and Hoffmann, F. and Spencer, J. and Breuer, M. and Kubas, A. and Dupuis, M. and Blumberger, J.},\ntitle = {{Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules}},\njournal = {{J. Chem. Theory Comput.}},\nvolume = {10},\npages = {4653},\nyear = {2014},\nkeywords={B1. Electron Transfer: Methodology},\ndoi = {10.1021\/ct500527v}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/jz5014455' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        F. Gajdos, H. Oberhofer, M. Dupuis, and J. Blumberger, &#8220;Correction to \u201cOn the inapplicability of electron-hopping models for the organic semiconductor phenyl-C61-butyric acid methyl ester (PCBM)\u201d,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett.<\/span>, vol. 5, p. 2765, 2014. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_370\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_370_block\"><pre><code class=\"tex bibtex\">@article{Gajdos14corr,\nauthor = {Gajdos, F. and Oberhofer, H. and Dupuis, M. and Blumberger, J.},\ntitle = {{Correction to \u201cOn the inapplicability of electron-hopping models for the organic semiconductor phenyl-C61-butyric acid methyl ester (PCBM)\u201d}},\njournal = {{J. Phys. Chem. Lett.}},\nvolume = {5},\npages = {2765},\nyear = {2014},\nkeywords={B3. Electron Transfer: Organic Molecules and Semiconductors},\ndoi = {10.1021\/jz5014455}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1073\/pnas.1316156111' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        M. Breuer, K. M. Rosso, and J. Blumberger, &#8220;Electron flow in multi-heme bacterial cytochromes is a balancing act between heme electronic interaction and redox potentials,&#8221; <span style=\"font-style: italic\">Proc. Nat. Acad. Sci. USA<\/span>, vol. 111, p. 611, 2014. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_371\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_371_block\"><pre><code class=\"tex bibtex\">@article{Breuer14,\nauthor = {Breuer, M. and Rosso, K. M. and Blumberger, J.},\ntitle = {{Electron flow in multi-heme bacterial cytochromes is a balancing act between heme electronic interaction and redox potentials}},\njournal = {{Proc. Nat. Acad. Sci. USA}},\nvolume = {111},\npages = {611},\nyear = {2014},\nkeywords={B4. Electron Transfer: Proteins},\ndoi = {10.1073\/pnas.1316156111}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/jp5012389' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        D. Yepes, R. Seidel, B. Winter, J. Blumberger, and P. Jaque, &#8220;Photoemission Spectra and Density Functional Theory Calculations of 3d Transition Metal Aqua Complexes (Ti-Cu) in Aqueous Solution,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. B<\/span>, vol. 118, p. 6850, 2014. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_372\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_372_block\"><pre><code class=\"tex bibtex\">@article{Yepes14,\nauthor = {Yepes, D. and Seidel, R. and Winter, B. and Blumberger, J. and Jaque, P.},\ntitle = {{Photoemission Spectra and Density Functional Theory Calculations of 3d Transition Metal Aqua Complexes (Ti-Cu) in Aqueous Solution}},\njournal = {{J. Phys. Chem. B}},\nvolume = {118},\npages = {6850},\nyear = {2014},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1021\/jp5012389}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2013<\/h3>     <ul class=\"papercite_bibliography\">       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/ja403110s' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        P. Wang, M. Bruschi, L. De Gioia, and J. Blumberger, &#8220;Uncovering a dynamically formed substrate access tunnel in carbon monoxide dehydrogenase\/acetyl-CoA synthase,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 135, p. 9493, 2013. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_373\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_373_block\"><pre><code class=\"tex bibtex\">@article{Wang13,\nauthor = {Wang, P. and Bruschi, M. and De Gioia, L. and Blumberger, J.},\ntitle = {{Uncovering a dynamically formed substrate access tunnel in carbon monoxide dehydrogenase\/acetyl-CoA synthase}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {135},\npages = {9493},\nyear = {2013},\nkeywords={D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},\ndoi = {10.1021\/ja403110s}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1039\/C3TC31075B' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        G. Paterno, A. J. Warren, J. Spencer, G. Evans, V. Garcia-Sakai, J. Blumberger, and F. Cacialli, &#8220;Micro-focused X-Ray Diffraction Characterization of High-quality [6,6]-Phenyl C61 Butyric acid Methyl Ester Single Crystals Without Solvent Impurities,&#8221; <span style=\"font-style: italic\">J. Mater. Chem. C<\/span>, vol. 1, p. 5619, 2013. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_374\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_374_block\"><pre><code class=\"tex bibtex\">@article{Paterno13,\nauthor = {Paterno, G. and Warren, A. J. and Spencer, J. and Evans, G. and Garcia-Sakai, V. and Blumberger, J. and Cacialli, F.},\ntitle = {{Micro-focused X-Ray Diffraction Characterization of High-quality [6,6]-Phenyl C61 Butyric acid Methyl Ester Single Crystals Without Solvent Impurities}},\njournal = {{J. Mater. Chem. C}},\nvolume = {1},\npages = {5619},\nyear = {2013},\nkeywords={B3. Electron Transfer: Organic Molecules and Semiconductors},\ndoi = {10.1039\/C3TC31075B}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/jz400227c' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        F. Gajdos, H. Oberhofer, M. Dupuis, and J. Blumberger, &#8220;On the Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM),&#8221; <span style=\"font-style: italic\">J. Phys. Chem. Lett.<\/span>, vol. 4, p. 1012, 2013. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_375\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_375_block\"><pre><code class=\"tex bibtex\">@article{Gajdos13,\nauthor = {Gajdos, F. and Oberhofer, H. and Dupuis, M. and Blumberger, J.},\ntitle = {{On the Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM)}},\njournal = {{J. Phys. Chem. Lett.}},\nvolume = {4},\npages = {1012},\nyear = {2013},\nkeywords={B3. Electron Transfer: Organic Molecules and Semiconductors},\ndoi = {10.1021\/jz400227c}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1039\/C2CP42537H' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger and K. McKenna, &#8220;Constrained Density Functional Theory Applied to Electron Tunnelling between Defects in MgO,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys.<\/span>, vol. 15, p. 2184, 2013. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_376\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_376_block\"><pre><code class=\"tex bibtex\">@article{Blumberger13,\nauthor = {Blumberger, J. and McKenna, K.},\ntitle = {{Constrained Density Functional Theory Applied to Electron Tunnelling between Defects in MgO}},\njournal = {{Phys. Chem. Chem. Phys.}},\nvolume = {15},\npages = {2184},\nyear = {2013},\nkeywords={B2. Electron Transfer: Oxide Materials},\ndoi = {10.1039\/C2CP42537H}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1039\/C2CP90214A' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        F. Baletto, J. Blumberger, and A. Shluger, &#8220;2nd TYC workshop on energy materials,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys<\/span>, vol. 15, p. 4475, 2013. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_388\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_388_block\"><pre><code class=\"tex bibtex\">@article{Baletto13,\nauthor = {Baletto, F. and Blumberger, J. and Shluger, A.},\ntitle = {{2nd TYC workshop on energy materials}},\njournal = {{Phys. Chem. Chem. Phys}},\nvolume = {15},\npages = {4475},\nyear = {2013},\nkeywords={G. Editorials},\ndoi = {10.1039\/C2CP90214A}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2012<\/h3>     <ul class=\"papercite_bibliography\">       <li>           <a href='http:\/\/dx.doi.org\/10.1073\/pnas.1121176109' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        P. Wang and J. Blumberger, &#8220;Mechanistic insight into the blocking of CO diffusion in [NiFe]-hydrogenase mutants through multiscale simulation,&#8221; <span style=\"font-style: italic\">Proc. Natl. Acad. Sci. USA<\/span>, vol. 109, p. 6399, 2012. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_377\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_377_block\"><pre><code class=\"tex bibtex\">@article{Wang12pnas,\nauthor = {Wang, P. and Blumberger, J.},\ntitle = {{Mechanistic insight into the blocking of CO diffusion in [NiFe]-hydrogenase mutants through multiscale simulation}},\njournal = {{Proc. Natl. Acad. Sci. USA}},\nvolume = {109},\npages = {6399},\nyear = {2012},\nkeywords={D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},\ndoi = {10.1073\/pnas.1121176109}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/jp209175j' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        V. Tipmanee and J. Blumberger, &#8220;Kinetics of the terminal electron transfer step in cytochrome c oxidase,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. B<\/span>, vol. 116, p. 1876, 2012. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_378\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_378_block\"><pre><code class=\"tex bibtex\">@article{Tipmanee12,\nauthor = {Tipmanee, V. and Blumberger, J.},\ntitle = {{Kinetics of the terminal electron transfer step in cytochrome c oxidase}},\njournal = {{J. Phys. Chem. B}},\nvolume = {116},\npages = {1876},\nyear = {2012},\nkeywords={B4. Electron Transfer: Proteins},\ndoi = {10.1021\/jp209175j}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1039\/C2CP41348E' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        H. Oberhofer and J. Blumberger, &#8220;Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C60 at ambient temperatures,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys.<\/span>, vol. 14, p. 13846, 2012. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_379\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_379_block\"><pre><code class=\"tex bibtex\">@article{Oberhofer12,\nauthor = {Oberhofer, H. and Blumberger, J.},\ntitle = {{Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C60 at ambient temperatures}},\njournal = {{Phys. Chem. Chem. Phys.}},\nvolume = {14},\npages = {13846},\nyear = {2012},\nkeywords={B3. Electron Transfer: Organic Molecules and Semiconductors},\ndoi = {10.1039\/C2CP41348E}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1103\/PhysRevB.86.245110' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        K. McKenna and J. Blumberger, &#8220;Crossover from Incoherent to Coherent Electron Tunneling between Defects in MgO,&#8221; <span style=\"font-style: italic\">Phys. Rev. B<\/span>, vol. 86, p. 245110, 2012. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_380\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_380_block\"><pre><code class=\"tex bibtex\">@article{McKenna12prb,\nauthor = {McKenna, K. and Blumberger, J.},\ntitle = {{Crossover from Incoherent to Coherent Electron Tunneling between Defects in MgO}},\njournal = {{Phys. Rev. B}},\nvolume = {86},\npages = {245110},\nyear = {2012},\nkeywords={B2. Electron Transfer: Oxide Materials},\ndoi = {10.1103\/PhysRevB.86.245110}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1042\/BST20120139' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        M. Breuer, P. Zarzycki, L. Shi, T. A. Clarke, M. Edwards, J. Butt, D. J. Richardson, J. K. Fredrickson, J. M. Zachara, J. Blumberger, and K. M. Rosso, &#8220;Molecular Structure and Free Energy Landscape for Electron Transport in the Deca-Heme Cytochrome MtrF,&#8221; <span style=\"font-style: italic\">Biochem. Soc. Trans.<\/span>, vol. 40, p. 1198, 2012. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_381\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_381_block\"><pre><code class=\"tex bibtex\">@article{Breuer12bst,\nauthor = {Breuer, M. and Zarzycki, P. and Shi, L. and Clarke, T. A. and Edwards, M. and Butt, J. and Richardson, D. J. and Fredrickson, J. K. and Zachara, J. M. and Blumberger, J. and Rosso, K. M. },\ntitle = {{Molecular Structure and Free Energy Landscape for Electron Transport in the Deca-Heme Cytochrome MtrF}},\njournal = {{Biochem. Soc. Trans.}},\nvolume = {40},\npages = {1198},\nyear = {2012},\nkeywords={B4. Electron Transfer: Proteins},\ndoi = {10.1042\/BST20120139}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/ja3027696' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        M. Breuer, P. Zarzycki, J. Blumberger, and K. M. Rosso, &#8220;Thermodynamics of electron flow in the bacterial deca-heme cytochrome MtrF,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 134, p. 9868, 2012. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_382\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_382_block\"><pre><code class=\"tex bibtex\">@article{Breuer12jacs,\nauthor = {Breuer, M. and Zarzycki, P. and Blumberger, J. and Rosso, K. M.},\ntitle = {{Thermodynamics of electron flow in the bacterial deca-heme cytochrome MtrF}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {134},\npages = { 9868},\nyear = {2012},\nkeywords={B4. Electron Transfer: Proteins},\ndoi = {10.1021\/ja3027696}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1098\/rsif.2012.0569' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        P. J. Ballester, M. Mangold, N. I. Howard, M. R. L. Robinson, C. Abell, J. Blumberger, and J. B. O. Mitchell, &#8220;Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification,&#8221; <span style=\"font-style: italic\">J. R. Soc. Interface<\/span>, vol. 9, p. 3196, 2012. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_386\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_386_block\"><pre><code class=\"tex bibtex\">@article{Ballester12,\nauthor = {P. J. Ballester and M. Mangold and N. I. Howard and\nR. L. Marchese Robinson and C. Abell and J. Blumberger and\nJ. B. O. Mitchell},\ntitle = {{Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification}},\njournal = {{J. R. Soc. Interface}},\nvolume = {9},\npages = {3196},\nyear = {2012},\nkeywords={D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},\ndoi = {10.1098\/rsif.2012.0569}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2011<\/h3>     <ul class=\"papercite_bibliography\">       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/ja109712q' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        P. Wang, R. B. Best, and J. Blumberger, &#8220;Multiscale Simulation Reveals Multiple Pathways for H$_2$ and O$_2$ Transport in a [NiFe]-Hydrogenase,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 133, p. 3548, 2011. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_383\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_383_block\"><pre><code class=\"tex bibtex\">@article{Wang11jacs,\nauthor = {Wang, P. and Best, R. B. and Blumberger, J.},\ntitle = {{Multiscale Simulation Reveals Multiple Pathways for H$_2$ and O$_2$ Transport in a [NiFe]-Hydrogenase}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {133},\npages = {3548},\nyear = {2011},\nkeywords={D1. Ligand diffusion and binding: Methodology},\ndoi = {10.1021\/ja109712q}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1039\/C0CP02098B' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        P. Wang, R. B. Best, and J. Blumberger, &#8220;A microscopic model for gas diffusion dynamics in a [NiFe]-hydrogenase,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys<\/span>, vol. 13, p. 7708, 2011. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_384\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_384_block\"><pre><code class=\"tex bibtex\">@article{Wang11pccp,\nauthor = {Wang, P. and Best, R. B. and Blumberger, J.},\ntitle = {{A microscopic model for gas diffusion dynamics in a [NiFe]-hydrogenase}},\njournal = {{Phys. Chem. Chem. Phys}},\nvolume = {13},\npages = {7708},\nyear = {2011},\nkeywords={D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},\ndoi = {10.1039\/C0CP02098B}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/ct100715x' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        M. Mangold, L. Rolland, F. Costanzo, M. Sprik, M. Sulpizi, and J. Blumberger, &#8220;Absolute pKa values and solvation structure of amino acids from density functional based molecular dynamics simulation,&#8221; <span style=\"font-style: italic\">J. Chem. Theor. Comput.<\/span>, vol. 7, p. 1951, 2011. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_385\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_385_block\"><pre><code class=\"tex bibtex\">@article{Mangold11,\nauthor = {Mangold, M. and Rolland, L. and Costanzo, F. and Sprik, M. and Sulpizi, M. and Blumberger, J.},\ntitle = {{Absolute pKa values and solvation structure of amino acids from density functional based molecular dynamics simulation}},\njournal = {{J. Chem. Theor. Comput.}},\nvolume = {7},\npages = {1951},\nyear = {2011},\nkeywords={E. Chemical Reactions in solution and enzymes},\ndoi = {10.1021\/ct100715x}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1039\/C1CP90044G' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, F. Baletto, and A. Shluger, &#8220;1st TYC workshop on energy materials,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys<\/span>, vol. 13, p. 7602, 2011. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_387\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_387_block\"><pre><code class=\"tex bibtex\">@article{Blumberger11,\nauthor = {Blumberger, J. and Baletto, F. and Shluger, A.},\ntitle = {{1st TYC workshop on energy materials}},\njournal = {{Phys. Chem. Chem. Phys}},\nvolume = {13},\npages = {7602},\nyear = {2011},\nkeywords={G. Editorials},\ndoi = {10.1039\/C1CP90044G}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/ja1110706' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        M. Alfonso-Prieto, H. Oberhofer, M. L. Klein, C. Rovira, and J. Blumberger, &#8220;Proton Transfer Drives Protein Radical Formation in Helicobacter pylori Catalase but Not in Penicillium vitale Catalase,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 133, p. 4285, 2011. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_389\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_389_block\"><pre><code class=\"tex bibtex\">@article{Alfonso-Prieto11,\nauthor = {Alfonso-Prieto, M. and Oberhofer, H. and Klein, M. L. and Rovira, C. and Blumberger, J.},\ntitle = {{Proton Transfer Drives Protein Radical Formation in Helicobacter pylori Catalase but Not in Penicillium vitale Catalase}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {133},\npages = {4285},\nyear = {2011},\nkeywords={B4. Electron Transfer: Proteins},\ndoi = {10.1021\/ja1110706}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/jp203997p' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        R. Seidel, S. Thurmer, J. Moens, P. Geerlings, J. Blumberger, and B. Winter, &#8220;Valence photoemission spectra of aqueous Fe2+\/3+ and [Fe(CN)6]4-\/3- and their interpretation by DFT calculations,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. B<\/span>, vol. 115, p. 11671, 2011. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_395\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_395_block\"><pre><code class=\"tex bibtex\">@article{Seidel11,\nauthor = {Seidel, R. and S. Thurmer and J. Moens and P. Geerlings\nand J. Blumberger and B. Winter},\ntitle = {{Valence photoemission spectra of aqueous Fe2+\/3+ and [Fe(CN)6]4-\/3- and their interpretation by DFT calculations}},\njournal = {{J. Phys. Chem. B}},\nvolume = {115},\npages = {11671},\nyear = {2011},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1021\/jp203997p}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2010<\/h3>     <ul class=\"papercite_bibliography\">       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/ja107876p' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        V. Tipmanee, H. Oberhofer, M. Park, K. S. Kim, and J. Blumberger, &#8220;Prediction of Reorganization Free Energies for Biological Electron Transfer: A Comparative Study of Ru-Modified Cytochromes and a 4-Helix Bundle Protein,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 132, p. 17032, 2010. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_390\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_390_block\"><pre><code class=\"tex bibtex\">@article{Tipmanee10,\nauthor = {Tipmanee, V. and Oberhofer, H. and Park, M. and Kim, K. S. and Blumberger, J.},\ntitle = {{Prediction of Reorganization Free Energies for Biological Electron Transfer: A Comparative Study of Ru-Modified Cytochromes and a 4-Helix Bundle Protein}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {132},\npages = {17032},\nyear = {2010},\nkeywords={B4. Electron Transfer: Proteins},\ndoi = {10.1021\/ja107876p}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1002\/anie.200906455' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        H. Oberhofer and J. Blumberger, &#8220;Insight into the mechanism of the Ru2+ &#8211; Ru3+ electron self-exchange reaction from quantitative rate calculations,&#8221; <span style=\"font-style: italic\">Angew. Chem. Int. Ed.<\/span>, vol. 49, p. 3631, 2010. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_391\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_391_block\"><pre><code class=\"tex bibtex\">@article{Oberhofer10acie,\nauthor = {Oberhofer, H. and Blumberger, J.},\ntitle = {{Insight into the mechanism of the Ru2+ - Ru3+ electron self-exchange reaction from quantitative rate calculations}},\njournal = {{Angew. Chem. Int. Ed.}},\nvolume = {49},\npages = {3631},\nyear = {2010},\nkeywords={B5. Electron Transfer: Aqueous solutions},\ndoi = {10.1002\/anie.200906455}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1063\/1.3507878' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        H. Oberhofer and J. Blumberger, &#8220;Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 133, p. 244105, 2010. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_392\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_392_block\"><pre><code class=\"tex bibtex\">@article{Oberhofer10jcp,\nauthor = {Oberhofer, H. and Blumberger, J.},\ntitle = {{Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set}},\njournal = {{J. Chem. Phys.}},\nvolume = {133},\npages = {244105},\nyear = {2010},\nkeywords={B1. Electron Transfer: Methodology},\ndoi = {10.1063\/1.3507878}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/jp101527v' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Moens, R. Seidel, P. Geerlings, M. Faubel, B. Winter, and J. Blumberger, &#8220;Energy Levels and Redox Properties of Aqueous Mn$^2+\/3+$ from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. B<\/span>, vol. 114, p. 9173, 2010. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_393\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_393_block\"><pre><code class=\"tex bibtex\">@article{Moens10,\nauthor = {Moens, J. and Seidel, R. and Geerlings, P. and Faubel, M. and Winter, B. and Blumberger, J.},\ntitle = {{Energy Levels and Redox Properties of Aqueous Mn$^2+\/3+$ from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation}},\njournal = {{J. Phys. Chem. B}},\nvolume = {114},\npages = {9173},\nyear = {2010},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1021\/jp101527v}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2009<\/h3>     <ul class=\"papercite_bibliography\">       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/ja9047834' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        R. Seidel, M. Faubel, B. Winter, and J. Blumberger, &#8220;Single-ion reorganization free energy of aqueous Ru(bpy)$_3^2+\/3+$ and Ru(H$_2$O)$_6^2+\/3+$ from photoemission spectroscopy and density functional molecular dynamics simulation,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 131, p. 16127, 2009. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_394\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_394_block\"><pre><code class=\"tex bibtex\">@article{Seidel09,\nauthor = {Seidel, R. and Faubel, M. and Winter, B. and Blumberger, J.},\ntitle = {{Single-ion reorganization free energy of aqueous Ru(bpy)$_3^2+\/3+$ and Ru(H$_2$O)$_6^2+\/3+$ from photoemission spectroscopy and density functional molecular dynamics simulation}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {131},\npages = {16127},\nyear = {2009},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1021\/ja9047834}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1063\/1.3190169' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        H. Oberhofer and J. Blumberger, &#8220;Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 131, p. 64101, 2009. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_396\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_396_block\"><pre><code class=\"tex bibtex\">@article{Oberhofer09,\nauthor = {Oberhofer, H. and Blumberger, J.},\ntitle = {{Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions}},\njournal = {{J. Chem. Phys.}},\nvolume = {131},\npages = {064101},\nyear = {2009},\nkeywords={B1. Electron Transfer: Methodology},\ndoi = {10.1063\/1.3190169}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/ct800480d' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        L. M. Blomberg, M. Mangold, J. B. O. Mitchell, and J. Blumberger, &#8220;Theoretical Study of the Reaction Mechanism of Streptomyces Coelicolor Type II Dehydroquinase,&#8221; <span style=\"font-style: italic\">J. Chem. Theory. Comput.<\/span>, vol. 5, p. 1284, 2009. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_397\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_397_block\"><pre><code class=\"tex bibtex\">@article{Blomberg09,\nauthor = {Blomberg, L. M. and Mangold, M. and Mitchell, J. B. O. and Blumberger, J.},\ntitle = {{Theoretical Study of the Reaction Mechanism of Streptomyces Coelicolor Type II Dehydroquinase}},\njournal = {{J. Chem. Theory. Comput.}},\nvolume = {5},\npages = {1284},\nyear = {2009},\nkeywords={E. Chemical Reactions in solution and enzymes},\ndoi = {10.1021\/ct800480d}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2008<\/h3>     <ul class=\"papercite_bibliography\">       <li>           <a href='http:\/\/dx.doi.org\/10.1080\/00268970802220112' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger and G. Lamoureux, &#8220;Reorganization free energies and quantum corrections for a model electron self-exchange reaction: comparison of polarizable and non-polarizable solvent models,&#8221; <span style=\"font-style: italic\">Mol. Phys.<\/span>, vol. 106, p. 1597, 2008. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_398\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_398_block\"><pre><code class=\"tex bibtex\">@article{Blumberger08mp,\nauthor = {Blumberger, J. and Lamoureux, G.},\ntitle = {{Reorganization free energies and quantum corrections for a model electron self-exchange reaction: comparison of polarizable and non-polarizable solvent models}},\njournal = {{Mol. Phys.}},\nvolume = {106},\npages = {1597},\nyear = {2008},\nkeywords={B5. Electron Transfer: Aqueous solutions},\ndoi = {10.1080\/00268970802220112}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1039\/B807444E' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, &#8220;Free energies for biological electron transfer from QM\/MM calculation: method, application and critical assessment,&#8221; <span style=\"font-style: italic\">Phys. Chem. Chem. Phys<\/span>, vol. 10, p. 5651, 2008. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_399\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_399_block\"><pre><code class=\"tex bibtex\">@article{Blumberger08pccp,\nauthor = {Blumberger, J.},\ntitle = {{Free energies for biological electron transfer from QM\/MM calculation: method, application and critical assessment}},\njournal = {{Phys. Chem. Chem. Phys}},\nvolume = {10},\npages = {5651},\nyear = {2008},\nkeywords={B4. Electron Transfer: Proteins},\ndoi = {10.1039\/B807444E}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/ja805471a' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, &#8220;Cu+aq\/Cu2+aq redox reaction exhibits strong non-linear solvent response due to change in coordination number,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 130, p. 16065, 2008. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_400\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_400_block\"><pre><code class=\"tex bibtex\">@article{Blumberger08jacs,\nauthor = {Blumberger, J.},\ntitle = {{Cu+aq\/Cu2+aq redox reaction exhibits strong non-linear solvent response due to change in coordination number}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {130},\npages = {16065},\nyear = {2008},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1021\/ja805471a}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2007<\/h3>     <ul class=\"papercite_bibliography\">       <li>           <a href='http:\/\/dx.doi.org\/10.1063\/1.2737047' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        Y. Tateyama, J. Blumberger, T. Ohno, and M. Sprik, &#8220;Free energy calculation of water addition coupled to reduction of aqueous RuO4-,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 126, p. 204506, 2007. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_401\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_401_block\"><pre><code class=\"tex bibtex\">@article{Tateyama07,\nauthor = {Tateyama, Y. and Blumberger, J. and Ohno, T. and Sprik, M.},\ntitle = {{Free energy calculation of water addition coupled to reduction of aqueous RuO4-}},\njournal = {{J. Chem. Phys.}},\nvolume = {126},\npages = {204506},\nyear = {2007},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1063\/1.2737047}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/ct7000792' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, G. Lamoureux, and M. L. Klein, &#8220;Peptide hydrolysis in thermolysin: Ab-initio QM\/MM investigation of the Glu143 assisted water addition mechanism,&#8221; <span style=\"font-style: italic\">J. Chem. Theory. Comput.<\/span>, vol. 3, p. 1837, 2007. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_402\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_402_block\"><pre><code class=\"tex bibtex\">@article{Blumberger07,\nauthor = {Blumberger, J. and Lamoureux, G. and Klein, M. L.},\ntitle = {{Peptide hydrolysis in thermolysin: Ab-initio QM\/MM investigation of the Glu143 assisted water addition mechanism}},\njournal = {{J. Chem. Theory. Comput.}},\nvolume = {3},\npages = {1837},\nyear = {2007},\nkeywords={E. Chemical Reactions in solution and enzymes},\ndoi = {10.1021\/ct7000792}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2006<\/h3>     <ul class=\"papercite_bibliography\">       <li>           <a href='http:\/\/dx.doi.org\/10.1063\/1.2162881' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, I. Tavernelli, M. L. Klein, and M. Sprik, &#8220;Diabatic free energy curves and coordination fluctuations for the aqueous Ag$^+$\/Ag$^2+$ redox couple: A biased Born-Oppenheimer molecular dynamics investigation,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 124, p. 64507, 2006. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_403\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_403_block\"><pre><code class=\"tex bibtex\">@article{Blumberger06jcp,\nauthor = {Blumberger, J. and Tavernelli, I. and Klein, M. L. and Sprik, M.},\ntitle = {{Diabatic free energy curves and coordination fluctuations for the aqueous Ag$^+$\/Ag$^2+$ redox couple: A biased Born-Oppenheimer molecular dynamics investigation}},\njournal = {{J. Chem. Phys.}},\nvolume = {124},\npages = {64507},\nyear = {2006},\nkeywords={C1. Redox reactions: Methodology},\ndoi = {10.1063\/1.2162881}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1007\/s00214-005-0058-0' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger and M. Sprik, &#8220;Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+\/Ru3+ redox reaction,&#8221; <span style=\"font-style: italic\">Theor. Chem. Acc.<\/span>, vol. 115, p. 113, 2006. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_404\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_404_block\"><pre><code class=\"tex bibtex\">@article{Blumberger06tca,\nauthor = {Blumberger, J. and Sprik, M.},\ntitle = {{Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+\/Ru3+ redox reaction}},\njournal = {{Theor. Chem. Acc.}},\nvolume = {115},\npages = {113},\nyear = {2006},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1007\/s00214-005-0058-0}\n}<\/code><\/pre><\/div>         <\/li>       <li>                   J. Blumberger and M. Sprik, &#8220;Redox Free Energies from Vertical Energy Gaps: Ab initio Molecular Dynamics Implementation,&#8221; <span style=\"font-style: italic\">Springer Lect. Notes Phys.<\/span>, vol. 704, p. 467, 2006. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_405\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_405_block\"><pre><code class=\"tex bibtex\">@article{Blumberger06lnp,\nauthor = {Blumberger, J. and Sprik, M.},\ntitle = {{Redox Free Energies from Vertical Energy Gaps: Ab initio Molecular Dynamics Implementation}},\njournal = {{Springer Lect. Notes Phys.}},\nvolume = {704 },\npages = {467},\nyear = {2006},\nkeywords={C1. Redox reactions: Methodology}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/ja063852t' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger and M. L. Klein, &#8220;Reorganization free energies for long-range electron transfer in a porphyrin-binding four-helix bundle protein,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 128, p. 13854, 2006. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_406\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_406_block\"><pre><code class=\"tex bibtex\">@article{Blumberger06jacs,\nauthor = {Blumberger, J. and Klein, M. L.},\ntitle = {{Reorganization free energies for long-range electron transfer in a porphyrin-binding four-helix bundle protein}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {128},\npages = {13854},\nyear = {2006},\nkeywords={B4. Electron Transfer: Proteins},\ndoi = {10.1021\/ja063852t}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1016\/j.cplett.2006.02.035' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger and M. L. Klein, &#8220;Revisiting the free energy profile for the nucleophilic attack of hydroxide on formamide in aqueous solution,&#8221; <span style=\"font-style: italic\">Chem. Phys. Lett.<\/span>, vol. 422, p. 210, 2006. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_407\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_407_block\"><pre><code class=\"tex bibtex\">@article{Blumberger06cpl,\nauthor = {Blumberger, J. and Klein, M. L.},\ntitle = {{Revisiting the free energy profile for the nucleophilic attack of hydroxide on formamide in aqueous solution}},\njournal = {{Chem. Phys. Lett.}},\nvolume = {422},\npages = {210},\nyear = {2006},\nkeywords={E. Chemical Reactions in solution and enzymes},\ndoi = {10.1016\/j.cplett.2006.02.035}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1002\/anie.200600283' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, B. Ensing, and M. L. Klein, &#8220;Formamide hydrolysis in alkaline aqueous solution: Insight from ab initio metadynamics calculations,&#8221; <span style=\"font-style: italic\">Angew. Chem. Int. Ed.<\/span>, vol. 45, p. 2893, 2006. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_408\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_408_block\"><pre><code class=\"tex bibtex\">@article{Blumberger06acie,\nauthor = {Blumberger, J. and Ensing, B. and Klein, M. L.},\ntitle = {{Formamide hydrolysis in alkaline aqueous solution: Insight from ab initio metadynamics calculations}},\njournal = {{Angew. Chem. Int. Ed.}},\nvolume = {45},\npages = {2893},\nyear = {2006},\nkeywords={E. Chemical Reactions in solution and enzymes},\ndoi = {10.1002\/anie.200600283}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2005<\/h3>     <ul class=\"papercite_bibliography\">       <li>                   Y. Tateyama, J. Blumberger, M. Sprik, and I. Tavernelli, &#8220;Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 122, p. 234505, 2005. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_409\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_409_block\"><pre><code class=\"tex bibtex\">@article{Tateyama05,\nauthor = {Tateyama, Y. and Blumberger, J. and Sprik, M. and Tavernelli, I.},\ntitle = {{Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes}},\njournal = {{J. Chem. Phys.}},\nvolume = {122},\npages = {234505},\nyear = {2005},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1016\/j.cpc.2005.03.059' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, Y. Tateyama, and M. Sprik, &#8220;Ab initio molecular dynamics simulation of redox reactions in solution,&#8221; <span style=\"font-style: italic\">Comp. Phys. Comm.<\/span>, vol. 169, p. 256, 2005. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_410\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_410_block\"><pre><code class=\"tex bibtex\">@article{Blumberger05cpc,\nauthor = {Blumberger, J. and Tateyama, Y. and Sprik, M.},\ntitle = {{Ab initio molecular dynamics simulation of redox reactions in solution}},\njournal = {{Comp. Phys. Comm.}},\nvolume = {169},\npages = {256},\nyear = {2005},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1016\/j.cpc.2005.03.059}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/jp0455879' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger and M. Sprik, &#8220;Ab initio molecular dynamics simulation of the aqueous Ru2+\/Ru3+ redox reaction: The Marcus perspective,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. B<\/span>, vol. 109, p. 6793, 2005. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_411\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_411_block\"><pre><code class=\"tex bibtex\">@article{Blumberger05jpcb,\nauthor = {Blumberger, J. and Sprik, M.},\ntitle = {{Ab initio molecular dynamics simulation of the aqueous Ru2+\/Ru3+ redox reaction: The Marcus perspective}},\njournal = {{J. Phys. Chem. B}},\nvolume = {109},\npages = {6793},\nyear = {2005},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1021\/jp0455879}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2004<\/h3>     <ul class=\"papercite_bibliography\">       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/jp036610d' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger and M. Sprik, &#8220;Free energy of oxidation of metal aqua ions by an enforced change of coordination,&#8221; <span style=\"font-style: italic\">J. Phys. Chem. B<\/span>, vol. 108, p. 6529, 2004. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_412\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_412_block\"><pre><code class=\"tex bibtex\">@article{Blumberger04jpcb,\nauthor = {Blumberger, J. and Sprik, M.},\ntitle = {{Free energy of oxidation of metal aqua ions by an enforced change of coordination}},\njournal = {{J. Phys. Chem. B}},\nvolume = {108},\npages = {6529},\nyear = {2004},\nkeywords={C1. Redox reactions: Methodology},\ndoi = {10.1021\/jp036610d}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1021\/ja0390754' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        J. Blumberger, L. Bernasconi, I. Tavernelli, R. Vuilleumier, and M. Sprik, &#8220;Electronic structure and solvation of copper and silver ions: A theoretical picture of a model aqueous redox reaction,&#8221; <span style=\"font-style: italic\">J. Am. Chem. Soc.<\/span>, vol. 126, p. 3928, 2004. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_413\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_413_block\"><pre><code class=\"tex bibtex\">@article{Blumberger04jacs,\nauthor = {Blumberger, J. and Bernasconi, L. and Tavernelli, I. and Vuilleumier, R. and Sprik, M.},\ntitle = {{Electronic structure and solvation of copper and silver ions: A theoretical picture of a model aqueous redox reaction}},\njournal = {{J. Am. Chem. Soc.}},\nvolume = {126},\npages = {3928},\nyear = {2004},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1021\/ja0390754}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/10.1063\/1.1818676' class='papercite_doi' title='View document on publisher site'><img src='https:\/\/blumberger.net\/wp-content\/plugins\/papercite\/img\/external.png' width='10' height='10' alt='[DOI]' \/><\/a>        L. Bernasconi, J. Blumberger, M. Sprik, and R. Vuilleumier, &#8220;Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 121, p. 11885, 2004. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_414\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_414_block\"><pre><code class=\"tex bibtex\">@article{Bernasconi04jcp,\nauthor = {Bernasconi, L. and Blumberger, J. and Sprik, M. and\nVuilleumier, R.},\ntitle = {{Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions}},\njournal = {{J. Chem. Phys.}},\nvolume = {121},\npages = {11885},\nyear = {2004},\nkeywords={C2. Redox reactions: Aqueous transition metal ions},\ndoi = {10.1063\/1.1818676}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2001<\/h3>     <ul class=\"papercite_bibliography\">       <li>                   Z. Bacic, Y. Qiu, J. Blumberger, L. Oeltjen, and M. Quack, ,&#8221; <span style=\"font-style: italic\">Faraday Disc. Chem. Soc.<\/span>, vol. 118, p. 431, 2001. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_415\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_415_block\"><pre><code class=\"tex bibtex\">@article{Bacic01,\nauthor = {Bacic, Z. and Qiu, Y. and Blumberger, J. and Oeltjen, L. and Quack, M.},\ntitle = {{}},\njournal = {{Faraday Disc. Chem. Soc.}},\nvolume = {118},\npages = {431},\nyear = {2001},\nkeywords={F. IR Spectroscopy},\ndoi = {}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul>          <h3 class=\"papercite\">2000<\/h3>     <ul class=\"papercite_bibliography\">       <li>                   J. Blumberger, T. K. Ha, J. Paff, M. Quack, and G. Seyfang, &#8220;Time resolved FTIR detection of IR-multiphoton initiated dissociation of formic acid dimer: Evidence for a dimer with a single strong hydrogen bond,&#8221; <span style=\"font-style: italic\">SASP 2000, XII. Symposium on Atomic and Surface Physics and Related Topics<\/span>, vol. PR-11, pp. 1-4, 2000. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_416\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_416_block\"><pre><code class=\"tex bibtex\">@article{Blumberger00,\nauthor = {Blumberger, J. and Ha, T. K. and Paff, J. and Quack, M. and Seyfang, G.},\ntitle = {{Time resolved FTIR detection of IR-multiphoton initiated dissociation of formic acid dimer: Evidence for a dimer with a single strong hydrogen bond}},\njournal = {{SASP 2000, XII. Symposium on Atomic and Surface Physics and Related Topics}},\nvolume = {PR-11},\npages = {1-4},\nyear = {2000},\nkeywords={F. IR Spectroscopy},\ndoi = {}\n}<\/code><\/pre><\/div>         <\/li>           <\/ul><\/p>\n\n\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"<p>order by topic 2026 A. Petho, Z. Futera, and J. Blumberger, &#8220;Non-uniform conductance decay in multiheme cytochrome bioelectronic junctions,&#8221; in preparation, 2026. [Bibtex] @article{Petho26, author = {Petho, A. and Futera, Z. and Blumberger, J.}, title = {{Non-uniform conductance decay in multiheme cytochrome bioelectronic junctions}}, journal = {{in preparation}}, volume = {}, pages = {}, keywords [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"page-templates\/full-width.php","meta":[],"_links":{"self":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/94"}],"collection":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/comments?post=94"}],"version-history":[{"count":10,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/94\/revisions"}],"predecessor-version":[{"id":2708,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/94\/revisions\/2708"}],"wp:attachment":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/media?parent=94"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}},{"id":62,"date":"2015-03-12T12:24:59","date_gmt":"2015-03-12T12:24:59","guid":{"rendered":"http:\/\/test.vonrudorff.de\/?page_id=62"},"modified":"2020-11-02T14:08:30","modified_gmt":"2020-11-02T14:08:30","slug":"archive","status":"publish","type":"page","link":"https:\/\/blumberger.net\/archive\/","title":{"rendered":"Archive"},"content":{"rendered":"<p><strong>Projects<\/strong><\/p>\n<ol>\n<li><a href=\"#solution\">Chemical Reactions in Solution<\/a><\/li>\n<li><a href=\"#enzyme\">Enzyme catalysis<\/a><\/li>\n<li><a href=\"#redox\">Redox free energies and solvation dynamics<\/a><\/li>\n<\/ol>\n<p><strong id=\"solution\">Chemical Reactions in Solution<\/strong><\/p>\n<p>To date theoretical treatment of chemical reactions at a fundamental level is only possible for very small systems, not exceeding more than 3-5 atoms. Most chemical reactions of interest occur in the condensed phase, however, in solution, solid\/liquid, solid\/gaseous interfaces, or in a cellular matrix. If we can accept that our calculations will not be of spectroscopic but at best of chemical accuracy (1-2 kcal\/mol), we can introduce two approximations to the full quantum mechanical problem that allow us to describe the chemical dynamics of several hundreds or thousands of particles: Electronic structure calculation with approximate but continuously improving exchange correlation functionals and classical treatment of ionic motion. This is the starting point of state-of-the-art ab initio molecular dynamics simulation programs. Quantum motion of the nuclei can be incorporate for all but the smallest systems using Feynman&#8217;s path integral formulation.<\/p>\n<p><div id=\"attachment_63\" style=\"width: 310px\" class=\"wp-caption aligncenter\"><img aria-describedby=\"caption-attachment-63\" decoding=\"async\" loading=\"lazy\" class=\"wp-image-63 size-medium\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/snap3-300x286.gif\" alt=\"Transition state for the nucleophilic attack of hydroxide on formamide in aqueous solution as obtained from Car-Parrinello molecular dynamics simulation. \" width=\"300\" height=\"286\"><p id=\"caption-attachment-63\" class=\"wp-caption-text\">Figure 1: Transition state for the nucleophilic attack of hydroxide on formamide in aqueous solution as obtained from Car-Parrinello molecular dynamics simulation.<\/p><\/div><\/p>\n<p>While chemical reactions in solution are a subject on its own, they also serve as a reference for <a href=\"http:\/\/www.cmmp.ucl.ac.uk\/~jb\/archive\/research.html#topic2\">enzymatic reactions<\/a>. Indeed, the catalytic effect of enzymes is usually defined by comparing the rate of the reaction at the active site to the rate of the uncatalyzed reaction in solution. In previous work we have investigated the first step of a reference reaction for peptide bond cleavage in great detail, the nucleophilic attack of hydroxide on formamide HCONH<sub>2<\/sub> + OH<sup>&#8211;<\/sup> \u2192 HC(OH)ONH<sub>2<\/sub><sup>&#8211;<\/sup> [<a href=\"http:\/\/www3.interscience.wiley.com\/cgi-bin\/abstract\/112568749\/ABSTRACT\">Angewandte06<\/a>, <a href=\"http:\/\/www.sciencedirect.com\/science?_ob=ArticleURL&amp;_udi=B6TFN-4JG5FKH-2&amp;_user=10&amp;_handle=V-WA-A-W-CZ-MsSWYVW-UUW-U-AACWCAYDAY-AACUUEECAY-EWDEDUYYC-CZ-U&amp;_fmt=summary&amp;_coverDate=04%2F28%2F2006&amp;_rdoc=41&amp;_orig=browse&amp;_srch=%23toc%235231%232006%23995779998%23620995!&amp;_cdi=5231&amp;view=c&amp;_acct=C000050221&amp;_version=1&amp;_urlVersion=0&amp;_userid=10&amp;md5=7ba406dba9573486e7e3f241c8b0009f\">CPL06<\/a>].<\/p>\n<p><a href=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/mech2.gif\"><img decoding=\"async\" loading=\"lazy\" class=\"aligncenter size-medium wp-image-64\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/mech2-300x69.gif\" alt=\"\" width=\"300\" height=\"69\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/mech2-300x69.gif 300w, https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/mech2-624x143.gif 624w\" sizes=\"(max-width: 300px) 100vw, 300px\" \/><\/a><\/p>\n<p><div id=\"attachment_65\" style=\"width: 310px\" class=\"wp-caption aligncenter\"><a href=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/mech1.gif\"><img aria-describedby=\"caption-attachment-65\" decoding=\"async\" loading=\"lazy\" class=\"wp-image-65 size-medium\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/mech1-300x86.gif\" alt=\"\" width=\"300\" height=\"86\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/mech1-300x86.gif 300w, https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/mech1-624x179.gif 624w\" sizes=\"(max-width: 300px) 100vw, 300px\" \/><\/a><p id=\"caption-attachment-65\" class=\"wp-caption-text\">Figure 2: Two mechanisms in question: General base mechanism (top panel), and direct nucleophilic attack (bottom panel).<\/p><\/div><\/p>\n<p>lthough an elementary chemical reaction, the mechanism for alkaline formamide hydrolysis is still controversial, in particular the nature of the attacking species. Kinetic isotope effect measurements suggested a <b>general base mechanism <\/b>where a water molecule in the first solvation shell of hydroxide is the reactive nucleophile (Fig.2, top panel). More recent kinetic studies favored <b>direct nucleophilic attack<\/b> of hydroxide (Fig.2, lower panel). Here we aimed to elucidate the detailed mechanism of alkaline formamide hydrolysis using Car-Parrinello metadynamics simulation. We find that hydroxide either accepts a proton transforming one of the water molecules into the reactive hydroxide ion (structural diffusion, path A-D in Fig.3, Fig.4) or attacks the carbonyl bond directly via self diffusion (path E-D in Fig.3). In path A-D hydrogen transfer is completed before the transition state is reached. Hence, we do not find evidence for a general base mechanism proposed recently. The free energy barrier obtained with metadynamics, 22 kcal\/mol, is confirmed with an alternative umbrella sampling technique (Fig.3, right panel) and is in excellent agreement with experiment (21.2 kcal\/mol). The large free energy barrier in aqueous solution, is related to the breaking of two strong hydrogen bonds formed between the solvent and hydroxide. Such an unfavorable activation process is effectively circumvented in an enzyme active site permitting a rate enhancement by several orders of magnitude. The computed minimum free energy reaction paths depicted in Fig.3 support the interpretation of latest heavy-atom kinetic isotope effect measurements and indicate that the direct nucleophilic attack mechanism is more favourable.<\/p>\n<p><div id=\"attachment_66\" style=\"width: 282px\" class=\"wp-caption alignleft\"><a href=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/contour2.gif\"><img aria-describedby=\"caption-attachment-66\" decoding=\"async\" loading=\"lazy\" class=\"wp-image-66\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/contour2-300x198.gif\" alt=\"\" width=\"272\" height=\"180\"><\/a><p id=\"caption-attachment-66\" class=\"wp-caption-text\">Figure 3, left panel: 2D free energy surface for the first step of formamide hydrolysis obtained from Car-Parrinello metadynamics. rO denotes the distance between the oxygen atom of the attacking species and the C atom of formamide. rH denotes the distance difference between the hydrogen atom and the hydrogen donating and accepting oxygen atom, respectively. A: formamide + hydroxide, B: hydrogen transfer, C: transition state, D: tetrahedral intermediate.<\/p><\/div><\/p>\n<p><div id=\"attachment_67\" style=\"width: 239px\" class=\"wp-caption alignleft\"><a href=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/1Dcurve.gif\"><img aria-describedby=\"caption-attachment-67\" decoding=\"async\" loading=\"lazy\" class=\"wp-image-67\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/1Dcurve-300x236.gif\" alt=\"\" width=\"229\" height=\"180\"><\/a><p id=\"caption-attachment-67\" class=\"wp-caption-text\">Figure 3, right panel: 1D free energy curve for the direct nucleophilic attack obtained from Car-Parrinello MD combined with umbrella sampling.<\/p><\/div><\/p>\n<p><img decoding=\"async\" loading=\"lazy\" class=\"alignleft wp-image-68\" style=\"clear: both;\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/snap1-300x272.gif\" alt=\"\" width=\"250\" height=\"227\"> <img decoding=\"async\" loading=\"lazy\" class=\"alignleft wp-image-69\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/snap2-300x267.gif\" alt=\"\" width=\"250\" height=\"222\"><\/p>\n<p><img decoding=\"async\" loading=\"lazy\" class=\"alignleft wp-image-70\" style=\"clear: both;\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/snap31-300x286.gif\" alt=\"\" width=\"250\" height=\"239\"><\/p>\n<p><div id=\"attachment_71\" style=\"width: 260px\" class=\"wp-caption alignleft\"><img aria-describedby=\"caption-attachment-71\" decoding=\"async\" loading=\"lazy\" class=\"wp-image-71\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/snap4-300x283.gif\" alt=\"\" width=\"250\" height=\"236\"><p id=\"caption-attachment-71\" class=\"wp-caption-text\">Figure 4: Snapshots of molecular configurations along the minimum free energy path A-D shown in Figure 3.<\/p><\/div><\/p>\n<div style=\"clear: both;\"><\/div>\n<p><strong id=\"enzyme\">Enzyme catalysis<\/strong><\/p>\n<p>Nature breaks and forms the strongest chemical bonds with incomparable efficiency using enzymatic catalysis. In living cells enzymes catalyze, for instance, the synthesis of proteins and DNA, the cleavage of carbohydrates and proteins and the transformation of toxic side products of the respiration cycle into harmless compounds. In each case the chemical transformation occurs with high selectivity and at an exceptionally high rate under physiological conditions. The major source of the catalytic power of enzymes is the <b>stabilization of the transition state <\/b>relative to the reactant and in certain cases and to a smaller extent an increase of tunneling effects. The combined catalytic effects lead to <b>rate enhancements of up to 10<sup>19<\/sup><\/b> relative to the uncatalyzed reaction in solution.<\/p>\n<p><div id=\"attachment_82\" style=\"width: 245px\" class=\"wp-caption aligncenter\"><a href=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/tl.gif\"><img aria-describedby=\"caption-attachment-82\" decoding=\"async\" loading=\"lazy\" class=\"wp-image-82 size-medium\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/tl-235x300.gif\" alt=\"\" width=\"235\" height=\"300\"><\/a><p id=\"caption-attachment-82\" class=\"wp-caption-text\">Figure 1: Structure of the endoprotease thermolysin. The active site is depicted in stick and ball representation. Thermolysin catalyzes the cleavage of peptide bonds by 5-7 orders of magnitude relative to alkaline hydrolysis in aqueous solution.<\/p><\/div><\/p>\n<p>With increased capabilities of modern supercomputers force field based molecular dynamics (MD) simulation has advanced to a powerful tool for obtaining detailed insight into the diverse catalytic effects on an ever increasing level of detail. However, the break and formation of chemical bonds requires ab initio based simulation techniques which have serious limitations with regard to system size and time scale. To overcome the problem of the length scale we adopt quantum mechanical\/molecular mechanical (<b>QM\/MM<\/b>) simulation methods. In this scheme the active site and substrate molecule is modeled at the quantum level while the protein and solvent is described with an empirical force field. To overcome the time scale problem the QM\/MM method is combined with <b>enhanced sampling techniques <\/b>familiar from classical MD.<\/p>\n<p>Specific aims of my research are:<\/p>\n<ul>\n<li>The development of techniques that allow for efficient determination of reaction coordinates and free energy profiles of enzymatic reactions at a reasonable accuracy. An example is the combination of the QM\/MM method with the recently introduced metadynamics simulation method.<\/li>\n<li>Improvement of the accuracy of the underlying quantum mechanical calculations, in particular the description of metal-ligand binding energies and distances.<\/li>\n<li>Detailed investigation of the role of first and second coordination shell and the protein in catalyzing selected enzymatic reactions. Comparison between transition states in an aqueous solvent shell and the one surrounded by the amino acid walls of an active site.<\/li>\n<li>Aiding the design of biomimetic (artificial) compounds that show novel functions or high catalytic activity.<\/li>\n<\/ul>\n<p>By studying selected enzymatic systems we aim to draw more general conclusions how enzymes work. The goal is to elucidate the factors that determine activity and selectivity but also the structural features that are not required for the catalytic process. This knowledge can be used, for instance, to help design artificial enzymes that exhibit similar activity as the natural counterparts but have a simpler structure and are therefore cheaper to produce and easier to apply in industrial processes.<\/p>\n<p>A class of enzymes that we are currently studying are <b>Zn<sup>2+<\/sup> containing metalloproteases <\/b>which are involved in a variety of important biochemical events such as digestion, tissue remodeling and blood pressure regulation. They are also used as models for structure based drug design to be used against tumor invasion and arthritis. Thermolysin which catalyzes peptide bond hydrolysis of large hydrophobic residues is a typical example of this family of proteases (Fig.1). The enzyme is well characterized experimentally but the mechanism of action is still under debate. In order to resolve the controversial mechanistic interpretations of kinetic data we aim to compute reaction free energy profiles for hydrolysis of peptide substrates at the active site using QM\/MM molecular dynamics simulation. In current work we have docked a tripeptide to the active center of thermolysin and have computed the free energy barrier for peptide bond cleavage in good agreement with experimental data. Several issues remain to be investigated, however, in particular the effect of different protonation states of active site residues on the reaction mechanism.<\/p>\n<p><strong id=\"redox\"><b>Redox free energies and solvation dynamics<\/b><\/strong><\/p>\n<p>Many natural phenomena and technical processes involve the transfer of electrons from donor to acceptor states. When a voltage is applied to the ends of a conducting metal electrons flow until the potential gradient vanishes at each point of the metal. In aerobic cells electrons are transferred from substrate molecules such as carbohydrates to diatomic oxygen after going through a cascade of highly complex enzymatic redox reactions. Iron and zinc surfaces corrode when exposed to air by transferring electrons to oxygen molecules. In fuel cells the (free) energy of chemical compounds is transformed into electric work by electron transfer to the electrode and, reversibly, in electrolysis electric work can be converted to chemical bonding energy (Fig.1, top panel). All these processes have in common that one part of the system donates an electron, i.e. becomes oxidized, and the other accepts an electron, i.e. becomes reduced.<\/p>\n<p><div id=\"attachment_83\" style=\"width: 310px\" class=\"wp-caption aligncenter\"><a href=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/cell4a.gif\"><img aria-describedby=\"caption-attachment-83\" decoding=\"async\" loading=\"lazy\" class=\"size-medium wp-image-83\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/cell4a-300x270.gif\" alt=\"Daniell element (top panel), and model of a half cell reaction amenable to ab initio molecular dynamics simulation (lower panel).\" width=\"300\" height=\"270\"><\/a><p id=\"caption-attachment-83\" class=\"wp-caption-text\">Figure 1: Daniell element (top panel), and model of a half cell reaction amenable to ab initio molecular dynamics simulation (lower panel).<\/p><\/div><\/p>\n<p>First principle computations of electrochemical quantities such as redox potentials are still in an early stage of development. Such calculations are complicated by the exchange of electrons at the interface of the metallic electrode and the electrolyte. The ab initio simulation of an electrode immersed in an ionic solution such as the Zn or Cu half cell of the Daniell element is still beyond computational capabilities of current supercomputers. In order to avoid the difficulties arising from the metallic\/electrolytic 2 phase system we have considered single phase systems so far, in which oxidized and reduced state of a species M remain in solution:<\/p>\n<p><center>M<sup>+<\/sup><sub>aq<\/sub> \u2192 M<sup>2+<\/sup><sub>aq<\/sub> + e<sup>&#8211;<\/sup>.<\/center><br \/>\nIn our approach half cell reactions are modeled by a microscopic cubic box, typically of length 10-15 Angstrom containing <i>one<\/i> ion and 30-100 solvent molecules (Fig. 1, lower panel). The box is replicated to infinity in each of the three spatial dimensions by applying <b>periodic boundary conditions<\/b>. The electrode is replaced by an electron reservoir of constant <b>electronic chemical potential <\/b>\u03bc which allows for the exchange of electrons to and from the system but does not further interact with the ionic solution. In the language of statistical mechanics the model system is called a grand canonical or \u03bcVT ensemble, subject to variation of the number of electrons. It should be noted that this model of an electrochemical half cell has some problems. So far the system described is open to electrons, excess (net) charges can be created that lead to an infinite Coulomb energy under periodic boundary conditions and to violation of the principle of electro neutrality. For this reason a homogeneous <b>background charge <\/b>is introduced which compensates for the excess charge arising from the fluctuation in the number of electrons. In this way the background charge mimics the presence of a counter ion which would be provided by the ionic conductor (clay-diaphragma or salt bridge) in an experiment.<\/p>\n<p><a href=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/a.jpg\"><img decoding=\"async\" loading=\"lazy\" class=\"aligncenter size-medium wp-image-84\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/a-300x300.jpg\" alt=\"\" width=\"300\" height=\"300\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/a-300x300.jpg 300w, https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/a-150x150.jpg 150w, https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/a.jpg 564w\" sizes=\"(max-width: 300px) 100vw, 300px\" \/><\/a><\/p>\n<p>&nbsp;<\/p>\n<p><div id=\"attachment_85\" style=\"width: 310px\" class=\"wp-caption aligncenter\"><a href=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/b.jpg\"><img aria-describedby=\"caption-attachment-85\" decoding=\"async\" loading=\"lazy\" class=\"wp-image-85 size-medium\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/b-300x300.jpg\" alt=\"\" width=\"300\" height=\"300\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/b-300x300.jpg 300w, https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/b-150x150.jpg 150w, https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/b.jpg 564w\" sizes=\"(max-width: 300px) 100vw, 300px\" \/><\/a><p id=\"caption-attachment-85\" class=\"wp-caption-text\">Figure 2: Redox active orbitals of the Cu+aq \u2192 Cu2+aq + e- half reaction: highest occupied orbital (HOMO) of aqueous Cu+ (top panel) and lowest unoccupied orbital (LUMO) of aqueous Cu2+. Cu+ is on average coordinated by 4, Cu2+ by 5-6 water molecules. The Cu atom is depicted as a green sphere and water molecules are shown in stick representation.<\/p><\/div><\/p>\n<p>The link between the microscopic information obtained from molecular simulation and macroscopic quantities such as redox potential is provided by means of statistical mechanics. For the calculation of the redox potential or free energy difference the ensemble of electronic states is restricted to the reduced (R) and oxidized ground states (O) described by two separate potential energy surfaces (PES), E<sub>R<\/sub> and E<sub>O<\/sub>. At zero electronic chemical potential E<sub>O<\/sub> &gt; E<sub>R<\/sub> for each ionic configuration. Under equilibrium conditions the two state ensemble is therefore dominated by the reduced state R (Fig. 3, top panel). In order to enforce oxidation we have introduced three independent approaches (Fig. 3, lower panels):<\/p>\n<ul>\n<ul>\n<li>The <b>grand canonical titration method<\/b> [<a href=\"http:\/\/prola.aps.org\/abstract\/PRL\/v88\/i21\/e213002\">PRL02<\/a>, <a href=\"http:\/\/pubs.acs.org\/cgi-bin\/abstract.cgi\/jacsat\/2004\/126\/i12\/abs\/ja0390754.html\">JACS04 <\/a>, <a href=\"http:\/\/scitation.aip.org\/getabs\/servlet\/GetabsServlet?prog=normal&amp;id=JCPSA6000122000023234505000001&amp;idtype=cvips&amp;gifs=yes\">JCP05<\/a>] is inspired by the actual electrochemical experiment. Oxidation is enforced by variation of the electronic chemical \u03bc, the computational chemist&#8217;s equivalent of the electrode potential. During the dynamics the ion can change its oxidation state depending on how the electronic chemical potential compares to the instantaneous vertical ionization potential. One can rigorously show that the redox potential of the ion is proportional to the particular electronic chemical potential for which the ion is half of the simulation time in the reduced and half of it in the oxidized state. In actual simulations one computes the probability of finding the ion in the oxidized state for several values of \u03bc which produces an S-shaped curve like in a titration (therefore the name). The value of \u03bc at half height of the titration curve is directly related to the redox potential. The advantage of this method is that order parameters are not needed. Sampling problems are rather severe for most applications, however.<\/li>\n<\/ul>\n<\/ul>\n<ul>\n<ul>\n<li>The <b>constrained MD method <\/b>[<a href=\"http:\/\/pubs.acs.org\/cgi-bin\/abstract.cgi\/jpcbfk\/2004\/108\/i21\/abs\/jp036610d.html\">JPCB04<\/a>, <a href=\"http:\/\/pubs.acs.org\/cgi-bin\/abstract.cgi\/jpcbfk\/2005\/109\/i14\/abs\/jp0455879.html\">JPCB05<\/a>] makes use of the theory of constraints and enforces oxidation by variation of a suitable order parameter \u03be at constant \u03bc. The constrained method allows not only for computation of redox potentials but also also for calculation of non-equilibrium properties such as oxidation free energy barriers along arbitrary geometrical order parameters.<\/li>\n<\/ul>\n<\/ul>\n<ul>\n<li>In the <b>thermodynamic integration method<\/b> [<a href=\"http:\/\/scitation.aip.org\/getabs\/servlet\/GetabsServlet?prog=normal&amp;id=JCPSA6000124000006064507000001&amp;idtype=cvips&amp;gifs=Yes\">JCP06<\/a>] the two potential energy surfaces of R and O are linearly coupled and the system transfered in small steps from R to O by increasing the coupling parameter from 0 to 1. The idea of this method dates back to the thirties but its application in the context of ab initio MD of redox reactions is rather new. Redox potentials and Marcus free energy curves can be computed to good accuracy but the computational cost is usually rather high.<\/li>\n<\/ul>\n<p><div id=\"attachment_86\" style=\"width: 310px\" class=\"wp-caption aligncenter\"><a href=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/ti.gif\"><img aria-describedby=\"caption-attachment-86\" decoding=\"async\" loading=\"lazy\" class=\"wp-image-86 size-medium\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/ti-300x201.gif\" alt=\"\" width=\"300\" height=\"201\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/ti-300x201.gif 300w, https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/ti-624x419.gif 624w\" sizes=\"(max-width: 300px) 100vw, 300px\" \/><\/a><p id=\"caption-attachment-86\" class=\"wp-caption-text\">Figure 3: Three ways to enforce a redox reaction. \u0394A=AO-AR is the free energy difference between oxidized and reduced states, O and R, described by two potential energy surfaces (PESs) EO and ER, respectively. The free energy difference is related to the redox potential \u03b5 by \u03b5=-\u0394A\/zF, z the number of transferred electrons and F the Faraday constant. \u03bc is the electronic chemical potential, nR the number of electrons in state R, &lt; n &gt; E\u03bc the expectation value of electrons in the system described by the composite PES E\u03bc, T the temperature, k the Boltzmann constant, \u03be a geometrical order parameter, H\u03bc the composite Hamiltonian and &lt; IP &gt; E\u03b7 the expectation value of the vertical ionization energy averaged over the linearly composed PES E\u03b7.<\/p><\/div><\/p>\n<p>The free energies computed for the small periodic model cells that can be afforded in ab initio MD can not be related to measurements. This is due to the artificial potential introduced by the homogeneous neutralizing background charge that replaces the counterion. (Note that there is a classical correction formula for this artifact; we find, however, that it does not apply to our DFT (GGA) electronic structure calculation.) The free energies of half reactions have therefore no meaning. However, free energies of full redox reactions, obtained as <b>differences of half reactions <\/b>, can be compared to experiment, but only if the reactant (and product) species of the two half reactions have the same charge. Under these conditions long range interactions cancel to a good approximation and the redox potential is mainly determined by short range or &#8220;chemical&#8221; interactions between solute and solvent. The practical justification we can offer here is the success of our scheme in reproducing a number of experimental redox potentials for full reactions (computed as differences of half reactions) of aqueous transition metal complexes (Figs. 2 and 4) and organic molecules. The error wrt experiment is typically 0.1-0.2 eV.<\/p>\n<table width=\"90%\" border=\"\">\n<tbody>\n<tr>\n<td><center>Redox reaction<\/center><\/td>\n<td><center>Solvent<\/center><\/td>\n<td><center>\u0394A(calc) (eV)<\/center><\/td>\n<td><center>\u0394G(exp) (eV)<\/center><\/td>\n<td><center>Ref.<\/center><\/td>\n<\/tr>\n<tr>\n<td><center>Ag<sup>2+<\/sup> + Cu<sup>+<\/sup> \u2192 Ag<sup>+<\/sup> + Cu<sup>2+<\/sup><\/center><\/td>\n<td><center>water<\/center><\/td>\n<td><center>-1.7<\/center><\/td>\n<td><center>-1.83<\/center><\/td>\n<td><center><a href=\"http:\/\/pubs.acs.org\/cgi-bin\/abstract.cgi\/jacsat\/2004\/126\/i12\/abs\/ja0390754.html\">JACS04<\/a><\/center><\/td>\n<\/tr>\n<tr>\n<td><center>Ru<sup>2+<\/sup> + Ag<sup>2+<\/sup> \u2192 Ru<sup>3+<\/sup> + Ag<sup>+<\/sup><\/center><\/td>\n<td><center>water<\/center><\/td>\n<td><center>-1.9<\/center><\/td>\n<td><center>-1.75<\/center><\/td>\n<td><center><a href=\"http:\/\/pubs.acs.org\/cgi-bin\/abstract.cgi\/jpcbfk\/2005\/109\/i14\/abs\/jp0455879.html\">JPCB05<\/a><\/center><\/td>\n<\/tr>\n<tr>\n<td><center>RuO<sub>4<\/sub><sup>2-<\/sup> + MnO<sub>4<\/sub><sup>&#8211;<\/sup>\u2192 RuO<sub>4<\/sub><sup>&#8211;<\/sup> + MnO<sub>4<\/sub><sup>2-<\/sup><\/center><\/td>\n<td><center>water<\/center><\/td>\n<td><center>-0.3<\/center><\/td>\n<td><center>0.03<\/center><\/td>\n<td><center><a href=\"http:\/\/scitation.aip.org\/getabs\/servlet\/GetabsServlet?prog=normal&amp;id=JCPSA6000122000023234505000001&amp;idtype=cvips&amp;gifs=yes\">JCP05<\/a><\/center><\/td>\n<\/tr>\n<tr>\n<td><center>TH<sup>\u2022+<\/sup> + TTF \u2192 TH + TTF<sup>\u2022+<\/sup><\/center><\/td>\n<td><center>acetonitrile<\/center><\/td>\n<td><center>-0.9<\/center><\/td>\n<td><center>-0.93<\/center><\/td>\n<td><center><a href=\"http:\/\/pubs.acs.org\/cgi-bin\/abstract.cgi\/jpcbfk\/2006\/110\/i08\/abs\/jp054841+.html\">JPCB06<\/a><\/center><\/td>\n<\/tr>\n<tr>\n<td><center>DQ<sup>\u2022-<\/sup> + BQ \u2192 DQ + BQ<sup>\u2022-<\/sup><\/center><\/td>\n<td><center>methanol<\/center><\/td>\n<td><center>-0.43<\/center><\/td>\n<td><center>-0.46<\/center><\/td>\n<td><center><a href=\"http:\/\/www3.interscience.wiley.com\/cgi-bin\/abstract\/112438349\/ABSTRACT?CRETRY=1&amp;SRETRY=0\">Angewandte06<\/a><\/center><\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<table width=\"90%\" border=\"\">\n<tbody>\n<tr>\n<td><center>Redox reaction<\/center><\/td>\n<td><center>Solvent<\/center><\/td>\n<td><center>\u03bb<sub>R<\/sub>, \u03bb<sub>O<\/sub> (calc) (eV)<\/center><\/td>\n<td><center>\u03bb<sub>R<\/sub>, \u03bb<sub>O<\/sub> (exp) (eV)<\/center><\/td>\n<td><center>Ref.<\/center><\/td>\n<\/tr>\n<tr>\n<td><center>Ag<sup>+<\/sup> \u2192 Ag<sup>2+<\/sup> + e<sup>&#8211;<\/sup><\/center><\/td>\n<td><center>water<\/center><\/td>\n<td><center>1.4, 0.9<\/center><\/td>\n<td><center>&#8211; , 0.9-1.2<\/center><\/td>\n<td><center><a href=\"http:\/\/scitation.aip.org\/getabs\/servlet\/GetabsServlet?prog=normal&amp;id=JCPSA6000124000006064507000001&amp;idtype=cvips&amp;gifs=Yes\">JCP06<\/a><\/center><\/td>\n<\/tr>\n<tr>\n<td><center>Ru<sup>2+<\/sup> \u2192 Ru<sup>3+<\/sup> + e <sup>&#8211;<\/sup><\/center><\/td>\n<td><center>water<\/center><\/td>\n<td><center>0.8, 0.8<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<td><center><a href=\"http:\/\/www.springerlink.com\/(m4ahjyaw0rweopupmc5p4445)\/app\/home\/contribution.asp?referrer=parent&amp;backto=issue,5,13;journal,4,539;linkingpublicationresults,1:100493,1\">TCA06<\/a><\/center><\/td>\n<\/tr>\n<tr>\n<td><center>Cu<sup>+<\/sup> \u2192 Cu<sup>2+<\/sup> + e <sup>&#8211;<\/sup><\/center><\/td>\n<td><center>water<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<\/tr>\n<tr>\n<td><center>RuO<sub>4<\/sub><sup>2-<\/sup>\u2192 RuO<sub>4<\/sub><sup>&#8211;<\/sup> + e<sup>&#8211;<\/sup><\/center><\/td>\n<td><center>water<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<\/tr>\n<tr>\n<td><center>MnO<sub>4<\/sub><sup>2-<\/sup>\u2192 MnO<sub>4<\/sub><sup>&#8211;<\/sup> + e<sup>&#8211;<\/sup><\/center><\/td>\n<td><center>water<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<\/tr>\n<tr>\n<td><center>TTF \u2192 TTF<sup>\u2022+<\/sup>+ e<sup>&#8211;<\/sup><\/center><\/td>\n<td><center>acetonitrile<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<\/tr>\n<tr>\n<td><center>THF \u2192 THF<sup>\u2022+<\/sup>+ e<sup>&#8211;<\/sup><\/center><\/td>\n<td><center>acetonitrile<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<\/tr>\n<tr>\n<td><center>BQ<sup>\u2022-<\/sup> \u2192 BQ + e<sup>&#8211;<\/sup><\/center><\/td>\n<td><center>methanol<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<\/tr>\n<tr>\n<td><center>DQ<sup>\u2022-<\/sup> \u2192 DQ + e<sup>&#8211;<\/sup><\/center><\/td>\n<td><center>methanol<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<td><center>&#8211;<\/center><\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>&nbsp;<\/p>\n<p><img decoding=\"async\" loading=\"lazy\" class=\"alignleft wp-image-87\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/1-300x300.jpg\" alt=\"\" width=\"250\" height=\"250\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/1-300x300.jpg 300w, https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/1-150x150.jpg 150w, https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/1.jpg 564w\" sizes=\"(max-width: 250px) 100vw, 250px\" \/> <img decoding=\"async\" loading=\"lazy\" class=\"alignleft wp-image-88\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/2-300x300.jpg\" alt=\"\" width=\"250\" height=\"250\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/2-300x300.jpg 300w, https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/2-150x150.jpg 150w, https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/2.jpg 564w\" sizes=\"(max-width: 250px) 100vw, 250px\" \/> <img decoding=\"async\" loading=\"lazy\" class=\"alignleft wp-image-89\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/3-300x293.jpg\" alt=\"\" width=\"250\" height=\"244\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/3-300x293.jpg 300w, https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/3-624x609.jpg 624w, https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/3.jpg 625w\" sizes=\"(max-width: 250px) 100vw, 250px\" \/><\/p>\n<p><div id=\"attachment_90\" style=\"width: 260px\" class=\"wp-caption alignleft\"><img aria-describedby=\"caption-attachment-90\" decoding=\"async\" loading=\"lazy\" class=\"wp-image-90\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/4-300x293.jpg\" alt=\"\" width=\"250\" height=\"244\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/4-300x293.jpg 300w, https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/4-624x609.jpg 624w, https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/4.jpg 625w\" sizes=\"(max-width: 250px) 100vw, 250px\" \/><p id=\"caption-attachment-90\" class=\"wp-caption-text\">Figure 4: Redox active orbitals for the Ag+aq \u2192 Ag2+aq + e- and Ru2+aq \u2192 Ru3+aq + e- half reactions in aqueous solution. From left to right: HOMO of Ag+, LUMO of Ag2+, HOMO of Ru2+, LUMO of Ru3+. The average water coordination numbers of these ions are 4, 5-6, 6 and 6. The Ag atom is depicted as a red sphere and the Ru atom as a blue sphere. Water molecules are shown in stick representation.<\/p><\/div><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Projects Chemical Reactions in Solution Enzyme catalysis Redox free energies and solvation dynamics Chemical Reactions in Solution To date theoretical treatment of chemical reactions at a fundamental level is only possible for very small systems, not exceeding more than 3-5 atoms. Most chemical reactions of interest occur in the condensed phase, however, in solution, solid\/liquid, [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"page-templates\/full-width.php","meta":[],"_links":{"self":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/62"}],"collection":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/comments?post=62"}],"version-history":[{"count":12,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/62\/revisions"}],"predecessor-version":[{"id":1032,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/62\/revisions\/1032"}],"wp:attachment":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/media?parent=62"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}},{"id":47,"date":"2015-03-12T11:22:40","date_gmt":"2015-03-12T11:22:40","guid":{"rendered":"http:\/\/test.vonrudorff.de\/?page_id=47"},"modified":"2015-04-20T08:10:59","modified_gmt":"2015-04-20T08:10:59","slug":"proton-transfer-in-solution-and-proteins","status":"publish","type":"page","link":"https:\/\/blumberger.net\/research\/proton-transfer-in-solution-and-proteins\/","title":{"rendered":"Proton transfer in solution and proteins"},"content":{"rendered":"<p>Proton transfer is the most frequently occurring chemical reaction in biological systems. Protons catalyze chemical reactions at the active site of proteins, serve as terminal electron acceptors in hydrogen producing enzymes, convert energy through diffusion across the mitochondrial membrane, and facilitate ion exchange in membrane bound antiporters, to name just a few examples. Central to the understanding of the molecular mechanisms of such processes is the knowledge of the microscopic protonation states or pka values of the protein residues in a given protein conformation.<\/p>\n<p><img decoding=\"async\" loading=\"lazy\" src=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/tyr_box-300x297.png\" alt=\"\" width=\"300\" height=\"297\" class=\"aligncenter size-medium wp-image-58\" srcset=\"https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/tyr_box-300x297.png 300w, https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/tyr_box-150x150.png 150w, https:\/\/blumberger.net\/wp-content\/uploads\/2015\/03\/tyr_box.png 466w\" sizes=\"(max-width: 300px) 100vw, 300px\" \/><\/p>\n<p>There has been much effort in the computational chemistry and biophysics community to aid the determination of acidity constants in biologically relevant molecules and in proteins. Continuum electrostatics and empirical methods have been steadily improved and developed in the past years. They now achieve a remarkably good accuracy in situations where the protein environment is not too dissimilar from the environment of the protein residues that have been used to `train&#8217; the method. The transferability of these models to non-standard, but important protein environments, such as active sites, buried hydrophobic regions, and salt bridges, is questionable, however. The problem of transferability can in principle be addressed by using more realistic descriptions, such as molecular dynamics simulation with classical, or QM\/MM potentials in combination with thermodynamic integration. The latter methods have delivered respectable results so far, but they need to be further improved in order to become reliable tools for in non-standard environments.<\/p>\n<p>In order to decrease the dependency on experimental data we are aiming to develop a density functional (DFT) based pKa prediction method in small molecules and proteins. We have recently carried out a benchmark study for the prediction of abolute pka values of amino acids in aqueous solution from density functional based molecular dynamics simulation (see tyrosine pictured on the left hand side) [JCTC11]. As it is computationally too demanding to calculate whole proteins on this level of theory, we attempt to perform the dynamics classically and calculate the energies of different conformations with combined quantum mechanics\/molecular mechanics (QM\/MM). These are the first steps in the development of a more rigorous pKa prediction method.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Proton transfer is the most frequently occurring chemical reaction in biological systems. Protons catalyze chemical reactions at the active site of proteins, serve as terminal electron acceptors in hydrogen producing enzymes, convert energy through diffusion across the mitochondrial membrane, and facilitate ion exchange in membrane bound antiporters, to name just a few examples. Central to [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":23,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":[],"_links":{"self":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/47"}],"collection":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/comments?post=47"}],"version-history":[{"count":3,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/47\/revisions"}],"predecessor-version":[{"id":122,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/47\/revisions\/122"}],"up":[{"embeddable":true,"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/pages\/23"}],"wp:attachment":[{"href":"https:\/\/blumberger.net\/wp-json\/wp\/v2\/media?parent=47"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}]