Harald Oberhofer
University of Bayreuth(DE)
Publications by Year
Research Areas
Molecular Junctions and Nanostructures, Machine Learning in Materials Science, Advanced Chemical Physics Studies, Spectroscopy and Quantum Chemical Studies, Organic Electronics and Photovoltaics
Most-Cited Works
- → Report on the sixth blind test of organic crystal structure prediction methods(2016)594 cited
- → Charge Transport in Molecular Materials: An Assessment of Computational Methods(2017)417 cited
- → Implicit Solvation Methods for Catalysis at Electrified Interfaces(2021)249 cited
- → Biased Sampling of Nonequilibrium Trajectories: Can Fast Switching Simulations Outperform Conventional Free Energy Calculation Methods?(2005)240 cited
- → Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations(2014)199 cited
- → Chemical Activity of Thin Oxide Layers: Strong Interactions with the Support Yield a New Thin‐Film Phase of ZnO(2013)192 cited
- → Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II(2014)132 cited
- → Active discovery of organic semiconductors(2021)130 cited
- → Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set(2010)114 cited
- → Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110)(2016)111 cited