| Recent advances in the theory and molecular simulation of biological electron transfer reactions J Blumberger Chemical reviews 115 (20), 11191-11238, 2015 | 432 | 2015 |
| Charge transport in molecular materials: An assessment of computational methods H Oberhofer, K Reuter, J Blumberger Chemical reviews 117 (15), 10319-10357, 2017 | 425 | 2017 |
| Multi-haem cytochromes in Shewanella oneidensis MR-1: structures, functions and opportunities M Breuer, KM Rosso, J Blumberger, JN Butt Journal of the Royal Society Interface 12 (102), 20141117, 2015 | 279 | 2015 |
| Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction J Blumberger, L Bernasconi, I Tavernelli, R Vuilleumier, M Sprik Journal of the American Chemical Society 126 (12), 3928-3938, 2004 | 234 | 2004 |
| Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations A Kubas, F Hoffmann, A Heck, H Oberhofer, M Elstner, J Blumberger The Journal of chemical physics 140 (10), 2014 | 229 | 2014 |
| Electron flow in multiheme bacterial cytochromes is a balancing act between heme electronic interaction and redox potentials M Breuer, KM Rosso, J Blumberger Proceedings of the National Academy of Sciences 111 (2), 611-616, 2014 | 196 | 2014 |
| Quantum localization and delocalization of charge carriers in organic semiconducting crystals S Giannini, A Carof, M Ellis, H Yang, OG Ziogos, S Ghosh, J Blumberger Nature communications 10 (1), 3843, 2019 | 191 | 2019 |
| Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment J Blumberger Physical Chemistry Chemical Physics 10 (37), 5651-5667, 2008 | 189 | 2008 |
| Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II A Kubas, F Gajdos, A Heck, H Oberhofer, M Elstner, J Blumberger Physical Chemistry Chemical Physics 17, 14342-14354, 2015 | 165 | 2015 |
| Diabatic free energy curves and coordination fluctuations for the aqueous Ag+∕ Ag2+ redox couple: A biased Born-Oppenheimer molecular dynamics investigation J Blumberger, I Tavernelli, ML Klein, M Sprik The Journal of chemical physics 124 (6), 2006 | 149 | 2006 |
| Mechanism of O2 diffusion and reduction in FeFe hydrogenases A Kubas, C Orain, D De Sancho, L Saujet, M Sensi, C Gauquelin, ... Nature chemistry 9 (1), 88-95, 2017 | 141 | 2017 |
| Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set H Oberhofer, J Blumberger The Journal of chemical physics 133 (24), 2010 | 124 | 2010 |
| Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions H Oberhofer, J Blumberger The Journal of chemical physics 131 (6), 2009 | 122 | 2009 |
| Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+/Ru3+ redox reaction J Blumberger, M Sprik Theoretical Chemistry Accounts 115 (2), 113-126, 2006 | 121 | 2006 |
| Ab initio molecular dynamics simulation of the aqueous Ru2+/Ru3+ redox reaction: The Marcus perspective J Blumberger, M Sprik The Journal of Physical Chemistry B 109 (14), 6793-6804, 2005 | 120 | 2005 |
| Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes Y Tateyama, J Blumberger, M Sprik, I Tavernelli The Journal of chemical physics 122 (23), 2005 | 116 | 2005 |
| The oxidative inactivation of FeFe hydrogenase reveals the flexibility of the H-cluster V Fourmond, C Greco, K Sybirna, C Baffert, PH Wang, P Ezanno, ... Nature chemistry 6 (4), 336-342, 2014 | 106 | 2014 |
| Charge transport in organic semiconductors: the perspective from nonadiabatic molecular dynamics S Giannini, J Blumberger Accounts of Chemical Research 55 (6), 819-830, 2022 | 105 | 2022 |
| Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C 60 at ambient temperatures H Oberhofer, J Blumberger Physical Chemistry Chemical Physics 14 (40), 13846-13852, 2012 | 101 | 2012 |
| Crossover from hopping to band-like charge transport in an organic semiconductor model: Atomistic nonadiabatic molecular dynamics simulation S Giannini, A Carof, J Blumberger The journal of physical chemistry letters 9 (11), 3116-3123, 2018 | 99 | 2018 |
Leonardo BernasconiUniversity of PittsburghVerified email at pitt.edu