Alexander Heck

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

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

Multi-Scale Approach to Non-Adiabatic Charge Transport in High-Mobility Organic Semiconductors

Alexander Heck, Julian Kranz, Tomáš Kubař et al. · Journal of Chemical Theory and Computation · 2015 · 74 citations

Engineering, Organic Electronics, Computational Chemistry +16

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

Natacha Gillet, Laura Berstis, Xiaojing Wu et al. · Journal of Chemical Theory and Computation · 2016 · 55 citations · Full text

Engineering, Proton-coupled Electron Transfer, Charge Transfer Integrals +19

Charge Transfer in Model Peptides: Obtaining Marcus Parameters from Molecular Simulation

Alexander Heck, P. Benjamin Woiczikowski, Tomáš Kubař et al. · The Journal of Physical Chemistry B · 2012 · 38 citations

Engineering, Charge Transfer, Proton-coupled Electron Transfer +17