{"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_0\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_0_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, M. Zwijnenburg, F. Meysman, 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>    <div class=\"papercite_bibtex\" id=\"papercite_1_block\"><pre><code class=\"tex bibtex\">@article{Russell26,\nauthor = {Russell, O. and Zwijnenburg, M. and Meysman, F. 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>                   I. Sokolovskii, B. Humphries, 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_2\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_2_block\"><pre><code class=\"tex bibtex\">@article{Sokolovskii26,\nauthor = {Sokolovskii, I. and Humphries, B. 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>                   C. S. Ahart, D. Li, J. Blumberger, and S. Liu, &#8220;Polaron Dynamics in TiO2 from Machine Learning Molecular Dynamics,&#8221; <span style=\"font-style: italic\">submitted<\/span>, 2026. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_3\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_3_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 TiO2 from Machine Learning Molecular Dynamics}},\njournal = {{submitted}},\nvolume = {},\npages = {},\nkeywords = {A3: Machine Learning and Force Fields},\nyear = {2026},\ntype = {Journal Article},\ndoi = {}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/https:\/\/doi.org\/10.1021\/acs.jctc.6c00733' 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. E. Amaro, V. Batista, J. Blumberger, Y. S. Choong, C. Corminboeuf, Z. Cournia, Q. Cui, M. De Vivo, F. A. Evangelista, Y. Q. Gao, D. Ghosh, X. He, O. Isayev, S. Khalid, J. Kirchmair, J. R. Kitchin, H. Liu, K. J. Naidoo, D. Nguyen, A. Nunes Alves, G. Palermo, B. Savoie, T. A. Soares, P. Tiwary, G. Wei, X. Zheng, T. Zhu, K. J. M. Merz, and L. Gagliardi, &#8220;Advancing Reproducibility and Open Data in Theoretical and Computational Chemistry,&#8221; <span style=\"font-style: italic\">J. Chem. Theor. Comput.<\/span>, 2026. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_4\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_4_block\"><pre><code class=\"tex bibtex\">@article{Amaro26,\nauthor = {Amaro, Rommie E. and\nBatista, Victor and\nBlumberger, Jochen and\nChoong, Yee Siew and\nCorminboeuf, Cl\u00e9mence and\nCournia, Zoe and\nCui, Qiang and\nDe Vivo, Marco and\nEvangelista, Francesco A. and\nGao, Yi Qin and\nGhosh, Debashree and\nHe, Xiao and\nIsayev, Olexandr and\nKhalid, Syma and\nKirchmair, Johannes and\nKitchin, John R. and\nLiu, Haiyan and\nNaidoo, Kevin J. and\nNguyen, Duc and\nNunes Alves, Ariane and\nPalermo, Giulia and\nSavoie, Brett and\nSoares, Thereza A. and\nTiwary, Pratyush and\nWei, Guowei and\nZheng, Xiao and\nZhu, Tong and\nMerz, Kenneth M. Jr. and\nGagliardi, Laura},\ntitle = {{Advancing Reproducibility and Open Data in Theoretical and Computational Chemistry}},\njournal = {{J. Chem. Theor. Comput.}},\nvolume = {},\npages = {},\nkeywords = {G. Editorials},\nyear = {2026},\ntype = {Journal Article},\ndoi = {https:\/\/doi.org\/10.1021\/acs.jctc.6c00733}\n}<\/code><\/pre><\/div>         <\/li>       <li>           <a href='http:\/\/dx.doi.org\/https:\/\/doi.org\/10.1063\/5.0325425' 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;Exciton dissociation from non-adiabatic molecular dynamics: The role of initial conditions, dimensionality and disorder,&#8221; <span style=\"font-style: italic\">J. Chem. Phys.<\/span>, vol. 164, p. 154112, 2026. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_5\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_5_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.}},\nvolume = {164},\npages = {154112},\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2026},\ntype = {Journal Article},\ndoi = {https:\/\/doi.org\/10.1063\/5.0325425}\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>, vol. 10, pp. 2817-2829, 2026. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_6\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_6_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 = {10},\npages = {2817-2829},\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>, vol. 16, p. 11560, 2025. <br\/>    <a href=\"javascript:void(0)\" id=\"papercite_7\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_7_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.}},\nvolume = {16},\npages = {11560},\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_8\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_8_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_9\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_9_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_10\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_10_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_11\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_11_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_12\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_12_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_13\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_13_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_14\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_14_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_15\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_15_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_16\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_16_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_17\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_17_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_18\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_18_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_19\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_19_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_20\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_20_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_21\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_21_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_22\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_22_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_23\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_23_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_24\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_24_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_25\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_25_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_26\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_26_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_27\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_27_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_28\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_28_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_29\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_29_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_30\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_30_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_31\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_31_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_32\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_32_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_33\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_33_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_34\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_34_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_35\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_35_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_36\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_36_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_37\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_37_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_38\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_38_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_39\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_39_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_40\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_40_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_41\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_41_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_42\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_42_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_43\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_43_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_44\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_44_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_45\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_45_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_46\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_46_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_47\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_47_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_48\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_48_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_49\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_49_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_50\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_50_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_51\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_51_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_52\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_52_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_53\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_53_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_54\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_54_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_55\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_55_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_56\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_56_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_57\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_57_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_58\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_58_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_59\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_59_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_60\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_60_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_61\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_61_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_62\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_62_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_63\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_63_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_64\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_64_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_65\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_65_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_66\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_66_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_67\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_67_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_68\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_68_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_69\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_69_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_70\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_70_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_71\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_71_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_72\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_72_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_73\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_73_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_74\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_74_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_75\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_75_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_76\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_76_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_77\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_77_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_78\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_78_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_79\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_79_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_80\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_80_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_81\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_81_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_82\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_82_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_83\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_83_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_84\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_84_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_85\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_85_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_86\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_86_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_87\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_87_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_88\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_88_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_89\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_89_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_90\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_90_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_91\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_91_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_92\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_92_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_93\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_93_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_94\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_94_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_95\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_95_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_96\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_96_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_97\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_97_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_98\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_98_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_99\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_99_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_111\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_111_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_100\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_100_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_101\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_101_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_102\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_102_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_103\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_103_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_104\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_104_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_105\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_105_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_109\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_109_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_106\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_106_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_107\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_107_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_108\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_108_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_110\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_110_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_112\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_112_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_118\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_118_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_113\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_113_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_114\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_114_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_115\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_115_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_116\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_116_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_117\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_117_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_119\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_119_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_120\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_120_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_121\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_121_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_122\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_122_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_123\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_123_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_124\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_124_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_125\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_125_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_126\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_126_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_127\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_127_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_128\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_128_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_129\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_129_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_130\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_130_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_131\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_131_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_132\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_132_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_133\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_133_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_134\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_134_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_135\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_135_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_136\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_136_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_137\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_137_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_138\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_138_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_139\" class=\"papercite_toggle\">[Bibtex]<\/a>    <div class=\"papercite_bibtex\" id=\"papercite_139_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. 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