Harald Oberhofer

Report on the sixth blind test of organic crystal structure prediction methods

Anthony M. Reilly, Richard I. Cooper, Claire S. Adjiman et al. · Acta Crystallographica Section B Structural Science Crystal Engineering and Materials · 2016 · 593 citations · Full text

Crystal Structure, Engineering, Organic Chemistry +16

Biased Sampling of Nonequilibrium Trajectories:  Can Fast Switching Simulations Outperform Conventional Free Energy Calculation Methods?

Harald Oberhofer, Christoph Dellago, Phillip L. Geissler · The Journal of Physical Chemistry B · 2005 · 238 citations

Dynamic Equilibrium, Engineering, Markov Chain Monte Carlo +19

Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level <i>ab initio</i> calculations

Adam Kubas, F. Hoffmann, Alexander Heck et al. · The Journal of Chemical Physics · 2014 · 199 citations

Charge Excitations, Engineering, Proton-coupled Electron Transfer +20

Chemical Activity of Thin Oxide Layers: Strong Interactions with the Support Yield a New Thin‐Film Phase of ZnO

Vadim Schott, Harald Oberhofer, Alexander Birkner et al. · Angewandte Chemie International Edition · 2013 · 192 citations

Engineering, Methanol, Zno Layers +21

Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II

Adam Kubas, Fruzsina Gajdos, Alexander Heck et al. · Physical Chemistry Chemical Physics · 2014 · 132 citations

Hab11 Database, Engineering, Proton-coupled Electron Transfer +17