{"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":"
order by topic<\/a>
\n2023<\/h3>
[Bibtex]<\/a> @article{Stojanovic23,\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 = {{PRX, under review}},\nvolume = { },\npages = { },\nkeywords = {A2. Non-adiabatic molecular dynamics: Applications},\nyear = {2023},\ntype = {Journal Article},\ndoi = {}\n}<\/code><\/pre><\/div> <\/li>
[Bibtex]<\/a> @article{Kaienburg23,\nauthor = {Kaienburg, P. and Ameri, T. and Armin, A. and Bagnis, D. and Berrouard, P. and\nBlumberger, J. and Bronstein, H. and Chang, Y.-M. and Chao, E. and Clarke, T. M.\nand Cooke, G. and Durrant, J. R. and Friend, R. and Gillett, A. J.\nand Heeney, M. and Hendsbee, A. D. and Kim, J.-S. and Lidzey, D. and MacKenzie, R. and McCulloch, I. and\nMeier, S. B. and Meredith, P. and Morse, G. and Nelson, J. and Nicklin, C. and Osterberg, T.\nand Riede, M. and Rush, M. and Skabara, P. and So, F. and Troisi, A. and Walzer, K. and\nWatson, T.},\ntitle = {{Roadmap on Photovoltaic Absorber Materials for Sustainable Energy Conversion, Section 6: Organic Photovoltaics}},\njournal = {{J. Phys. Energy, under review}},\nvolume = { },\npages = { },\nkeywords = {H. Roadmaps},\nyear = {2023},\ntype = {Journal Article},\ndoi = {}\n}<\/code><\/pre><\/div> <\/li>
[Bibtex]<\/a> @article{Garg23,\nauthor = {Garg, K. and Futera, Z. and Wu, X. and Ha, T. and Aragones, A. C. and\nvan Wonderen, J. H. and Butt, J. N. and Blumberger, J. and Diez-Perez, I.},\ntitle = {{Direct Measurement of the Quantum Tunnelling Decay Constant in a Single Tetraheme Protein}},\njournal = {{Angew. Chem. Int. Ed, under review}},\nvolume = { },\npages = { },\nkeywords = {B4. Electron Transfer: Proteins},\nyear = {2023},\ntype = {Journal Article},\ndoi = {}\n}<\/code><\/pre><\/div> <\/li>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
2022<\/h3>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
2021<\/h3>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
2020<\/h3>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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: Force Fields},\nyear = {2020},\ntype = {Journal Article},\ndoi = {10.1021\/acs.jctc.0c00151}\n}<\/code><\/pre><\/div> <\/li>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
2019<\/h3>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>
[Bibtex]<\/a> @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>