| 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 | 626 | 2016 |
| Charge transport in molecular materials: An assessment of computational methods H Oberhofer, K Reuter, J Blumberger Chemical reviews 117 (15), 10319-10357, 2017 | 412 | 2017 |
| 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 | 227 | 2014 |
| 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 | 210 | 2005 |
| 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), 2013 | 204 | 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 | 163 | 2015 |
| Implicit solvation methods for catalysis at electrified interfaces S Ringe, NG Hormann, H Oberhofer, K Reuter Chemical Reviews 122 (12), 10777-10820, 2021 | 143 | 2021 |
| 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 | 124 | 2010 |
| 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 | 121 | 2009 |
| 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 | 103 | 2016 |
| 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 | 102 | 2015 |
| 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 | 101 | 2012 |
| 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 | 97 | 2010 |
| 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 | 94 | 2016 |
| Active discovery of organic semiconductors C Kunkel, JT Margraf, K Chen, H Oberhofer, K Reuter Nature Communications 12 (1), 2422, 2021 | 93 | 2021 |
| 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 | 84 | 2016 |
| 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 | 84 | 2006 |
| 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 | 80 | 2020 |
| 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 | 80 | 2013 |
| 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), 2014 | 63 | 2014 |
Karsten ReuterDirector at Fritz-Haber-Institut der MPGVerified email at fhi-berlin.mpg.de
