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Harald Oberhofer
Harald Oberhofer
Professor of Theoretical Physics, University of Bayreuth
Verified email at uni-bayreuth.de - Homepage
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Year
Report on the sixth blind test of organic crystal structure prediction methods
AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ...
Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016
4282016
Charge transport in molecular materials: An assessment of computational methods
H Oberhofer, K Reuter, J Blumberger
Chemical reviews 117 (15), 10319-10357, 2017
2742017
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
1882014
Biased sampling of nonequilibrium trajectories: Can fast switching simulations outperform conventional free energy calculation methods?
H Oberhofer, C Dellago, PL Geissler
The Journal of Physical Chemistry B 109 (14), 6902-6915, 2005
1782005
Chemical activity of thin oxide layers: strong interactions with the support yield a new thin‐film phase of ZnO
V Schott, H Oberhofer, A Birkner, M Xu, Y Wang, M Muhler, K Reuter, ...
Angewandte Chemie International Edition 52 (45), 11925-11929, 2013
1502013
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 (22), 14342-14354, 2015
1282015
Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set
H Oberhofer, J Blumberger
Journal of Chemical Physics 133 (24), 4105, 2010
1102010
Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions
H Oberhofer, J Blumberger
The Journal of chemical physics 131, 064101, 2009
1092009
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
932012
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, 2010
852010
Equilibrium free energies from fast-switching trajectories with large time steps
W Lechner, H Oberhofer, C Dellago, PL Geissler
The Journal of chemical physics 124, 044113, 2006
832006
Photoswitching in nanoporous, crystalline solids: An experimental and theoretical study for azobenzene linkers incorporated in MOFs
Z Wang, L Heinke, J Jelic, M Cakici, M Dommaschk, RJ Maurer, ...
Physical Chemistry Chemical Physics 17 (22), 14582-14587, 2015
802015
Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110)
A Kubas, D Berger, H Oberhofer, D Maganas, K Reuter, F Neese
The Journal of Physical Chemistry Letters 7 (20), 4207-4212, 2016
742016
On the inapplicability of electron-hopping models for the organic semiconductor phenyl-C61-butyric acid methyl ester (PCBM)
F Gajdos, H Oberhofer, M Dupuis, J Blumberger
The journal of physical chemistry letters 4 (6), 1012-1017, 2013
742013
Virtual screening for high carrier mobility in organic semiconductors
C Schober, K Reuter, H Oberhofer
The Journal of Physical Chemistry Letters 7 (19), 3973-3977, 2016
722016
Function-space-based solution scheme for the size-modified Poisson–Boltzmann equation in full-potential DFT
S Ringe, H Oberhofer, C Hille, S Matera, K Reuter
Journal of chemical theory and computation 12 (8), 4052-4066, 2016
592016
Insight into the Mechanism of the Ru2+–Ru3+ Electron Self‐Exchange Reaction from Quantitative Rate Calculations
H Oberhofer, J Blumberger
Angewandte Chemie International Edition 49 (21), 3631-3634, 2010
542010
Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework
D Berger, AJ Logsdail, H Oberhofer, MR Farrow, CRA Catlow, ...
The Journal of chemical physics 141 (2), 024105, 2014
532014
Perspective: On the active site model in computational catalyst screening
K Reuter, CP Plaisance, H Oberhofer, M Andersen
The Journal of Chemical Physics 146 (4), 040901, 2017
462017
Finding the right bricks for molecular legos: A data mining approach to organic semiconductor design
C Kunkel, C Schober, JT Margraf, K Reuter, H Oberhofer
Chemistry of Materials 31 (3), 969-978, 2019
412019
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