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Jochen Blumberger
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Recent advances in the theory and molecular simulation of biological electron transfer reactions
J Blumberger
Chemical reviews 115 (20), 11191-11238, 2015
3352015
Charge transport in molecular materials: An assessment of computational methods
H Oberhofer, K Reuter, J Blumberger
Chemical reviews 117 (15), 10319-10357, 2017
3162017
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
2182015
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
2122004
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), 104105, 2014
1952014
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
1732008
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
1552014
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
1342015
Diabatic free energy curves and coordination fluctuations for the aqueous redox couple: A biased Born-Oppenheimer molecular dynamics investigation
J Blumberger, I Tavernelli, ML Klein, M Sprik
The Journal of chemical physics 124 (6), 064507, 2006
1302006
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), 064101, 2009
1152009
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), 244105, 2010
1132010
Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+/Ru3+ redox reaction
J Blumberger, M Sprik
Theoretical Chemistry Accounts 115 (2-3), 113-126, 2006
1112006
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
1082019
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
1072017
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
1072005
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), 234505, 2005
1032005
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
1012014
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
952012
Prediction of reorganization free energies for biological electron transfer: A comparative study of Ru-modified cytochromes and a 4-helix bundle protein
V Tipmanee, H Oberhofer, M Park, KS Kim, J Blumberger
Journal of the American Chemical Society 132 (47), 17032-17040, 2010
892010
Micro-focused X-ray diffraction characterization of high-quality [6, 6]-phenyl-C 61-butyric acid methyl ester single crystals without solvent impurities
G Paterno, AJ Warren, J Spencer, G Evans, VG Sakai, J Blumberger, ...
Journal of Materials Chemistry C 1 (36), 5619-5623, 2013
792013
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Articles 1–20