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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
5752016
Charge transport in molecular materials: An assessment of computational methods
H Oberhofer, K Reuter, J Blumberger
Chemical reviews 117 (15), 10319-10357, 2017
3732017
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
2162014
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
1972005
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 45 (52), 11925-11929, 2013
186*2013
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
1542015
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
1202010
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
1192009
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
992015
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
992012
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
972016
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
932010
Implicit solvation methods for catalysis at electrified interfaces
S Ringe, NG Hormann, H Oberhofer, K Reuter
Chemical Reviews 122 (12), 10777-10820, 2021
912021
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
882016
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
822006
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
792013
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
772016
Active discovery of organic semiconductors
C Kunkel, JT Margraf, K Chen, H Oberhofer, K Reuter
Nature Communications 12 (1), 2422, 2021
732021
Atomic structures and orbital energies of 61,489 crystal-forming organic molecules
A Stuke, C Kunkel, D Golze, M Todorović, JT Margraf, K Reuter, P Rinke, ...
Scientific data 7 (1), 58, 2020
652020
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
622010
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