Adam Kubas

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

Mechanism of O2 diffusion and reduction in FeFe hydrogenases

Adam Kubas, Christophe Orain, David De Sancho et al. · Nature Chemistry · 2016 · 135 citations · Full text

Oxygen Reduction Reaction, Engineering, Biochemistry +6

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

Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO₂(110)

Adam Kubas, Daniel Berger, Harald Oberhofer et al. · The Journal of Physical Chemistry Letters · 2016 · 110 citations

Selective Oxidation of 5‐Hydroxymethylfurfural to 2,5‐Diformylfuran by Visible Light‐Driven Photocatalysis over In Situ Substrate‐Sensitized Titania

Ayesha Khan, Michael Goepel, Adam Kubas et al. · ChemSusChem · 2021 · 94 citations · Full text

Selective Oxidation, Chemical Engineering, Visible Light +13