84 citations · 208 across the 5 of their papers we have counts for
5 papers
Attosecond Coherent Electron Motion in a Photoionized Aromatic Molecule
Taran Driver, Zhaoheng Guo, Erik Isele +50
In molecular systems, the ultrafast motion of electrons initiates the process of chemical change. Tracking this electronic motion across molecules requires coupling attosecond time…
Multi-reference protocol for (auto)ionization spectra: application to molecules
Gilbert Grell, Sergey I. Bokarev
We present the application of the spherically averaged continuum model to the evaluation of molecular photoelectron and resonant Auger electron spectra. In this model, the continuu…
Multi-reference quantum chemistry protocol for simulating autoionization spectra: Test of ionization continuum models for the neon atom
Gilbert Grell, Oliver Kühn, Sergey I. Bokarev
In this contribution we present a protocol to evaluate partial and total Auger decay rates combining the restricted active space self-consistent field electronic structure method f…
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…
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…