Harald Oberhofer
Harald Oberhofer
TU Munich, Theoretical Chemistry
Verified email at tum.de
Title
Cited by
Cited by
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
2852016
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
1642005
Charge transport in molecular materials: An assessment of computational methods
H Oberhofer, K Reuter, J Blumberger
Chemical reviews 117 (15), 10319-10357, 2017
1582017
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
1402014
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
105*2013
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
972009
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
902010
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
882015
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
812006
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
792012
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
782010
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
642013
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
602015
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
512016
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
472016
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
452010
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
442014
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
382016
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
312017
Single molecule pulling with large time steps
H Oberhofer, C Dellago, S Boresch
Physical Review E 75 (6), 061106, 2007
312007
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Articles 1–20