84 citations · 370 across the 18 of their papers we have counts for
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physics.chem-ph2015★ 51 cited
Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling
Gilbert Grell, Sergey I. Bokarev, Bernd Winter +4
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of…
physics.chem-ph2015★ 84 cited
Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems
Olga S. Bokareva, Gilbert Grell, Sergey I. Bokarev +1
We discuss the system-specific optimization of long-range separated density functional theory (DFT) for the prediction of electronic properties relevant for a photocatalytic cycle…