Get started
Author

Jochen Blumberger

Recent Advances in the Theory and Molecular Simulation of Biological Electron Transfer Reactions
2015 · Jochen Blumberger · Chemical Reviews · 458
Charge Transport in Molecular Materials: An Assessment of Computational Methods
2017 · Harald Oberhofer, Karsten Reuter, et al. · Chemical Reviews · 422
PDF
Multi-haem cytochromes inShewanella oneidensisMR-1: structures, functions and opportunities
2014 · Marian Breuer, Kevin M. Rosso, et al. · Journal of The Royal Society Interface · 243
Electronic Structure and Solvation of Copper and Silver Ions: A Theoretical Picture of a Model Aqueous Redox Reaction
2004 · Jochen Blumberger, Leonardo Bernasconi, et al. · Journal of the American Chemical Society · 219
Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations
2014 · Adam Kubas, Felix Hoffmann, et al. · The Journal of Chemical Physics · 203
Quantum localization and delocalization of charge carriers in organic semiconducting crystals
2019 · Samuele Giannini, Antoine Carof, et al. · Nature Communications · 201
PDF
Electron flow in multiheme bacterial cytochromes is a balancing act between heme electronic interaction and redox potentials
2014 · Marian Breuer, Kevin M. Rosso, et al. · Proceedings of the National Academy of Sciences · 196
Charge Transport in Organic Semiconductors: The Perspective from Nonadiabatic Molecular Dynamics
2022 · Samuele Giannini, Jochen Blumberger · Accounts of Chemical Research · 189
Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment
2008 · Jochen Blumberger · Physical Chemistry Chemical Physics · 164
Mechanism of O2 diffusion and reduction in FeFe hydrogenases
2016 · Adam Kubas, Christophe Orain, et al. · Nature Chemistry · 160
Diabatic free energy curves and coordination fluctuations for the aqueous Ag+∕Ag2+ redox couple: A biased Born-Oppenheimer molecular dynamics investigation
2006 · Jochen Blumberger, Ivano Tavernelli, et al. · The Journal of Chemical Physics · 138
Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II
2014 · Adam Kubas, Fruzsina Gajdos, et al. · Physical Chemistry Chemical Physics · 137
Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set
2010 · Harald Oberhofer, Jochen Blumberger · The Journal of Chemical Physics · 118
Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization
2022 · Samuele Giannini, Wei-Tao Peng, et al. · Nature Communications · 113
PDF
Crossover from Hopping to Band-Like Charge Transport in an Organic Semiconductor Model: Atomistic Nonadiabatic Molecular Dynamics Simulation
2018 · Samuele Giannini, Antoine Carof, et al. · The Journal of Physical Chemistry Letters · 112
Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions
2009 · Harald Oberhofer, Jochen Blumberger · The Journal of Chemical Physics · 111
PDF
Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+/Ru3+ redox reaction
2005 · J. Blumberger, M. Sprik · Theoretical Chemistry Accounts · 107
Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes
2005 · Yoshitaka Tateyama, Jochen Blumberger, et al. · The Journal of Chemical Physics · 103
Ab Initio Molecular Dynamics Simulation of the Aqueous Ru2+/Ru3+ Redox Reaction: The Marcus Perspective
2005 · Jochen Blumberger, Michiel Sprik · The Journal of Physical Chemistry B · 97
The oxidative inactivation of FeFe hydrogenase reveals the flexibility of the H-cluster
2014 · Vincent Fourmond, Claudio Greco, et al. · Nature Chemistry · 95
Ultrafast Estimation of Electronic Couplings for Electron Transfer between π-Conjugated Organic Molecules
2014 · Fruzsina Gajdos, Siim Valner, et al. · Journal of Chemical Theory and Computation · 88
Prediction of Reorganization Free Energies for Biological Electron Transfer: A Comparative Study of Ru-Modified Cytochromes and a 4-Helix Bundle Protein
2010 · Varomyalin Tipmanee, Harald Oberhofer, et al. · Journal of the American Chemical Society · 86
Thermodynamics of Electron Flow in the Bacterial Deca-heme Cytochrome MtrF
2012 · Marian Breuer, Piotr Zarzycki, et al. · Journal of the American Chemical Society · 85
Absolute pKa Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation
2011 · Martina Mangold, Leslie Rolland, et al. · Journal of Chemical Theory and Computation · 85
Kinetics of trifurcated electron flow in the decaheme bacterial proteins MtrC and MtrF
2019 · Xiuyun Jiang, Bastian Burger, et al. · Proceedings of the National Academy of Sciences · 84
PDF
Works count: 187
Citation count: 7,707
H-index: 54
I10-index: 110
Year
Topic
Type