9 papers
RhoDyn: a -TD-RASCI framework to study ultrafast electron dynamics in molecules
Vladislav Kochetov, Sergey I. Bokarev
This article presents the program module \texttt{RhoDyn} as part of the \texttt{OpenMolcas} project intended to study ultrafast electron dynamics within the density-matrix-based ti…
Effect of chemical structure on the ultrafast spin dynamics in core-excited states
Vladislav Kochetov, Huihui Wang, Sergey I. Bokarev
Recent developments of the sources of intense and ultrashort X-ray pulses stimulate theoretical studies of phenomena occurring on ultrafast timescales. In the present study, spin-f…
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…
Site-selective and real-time observation of bimolecular electron transfer during photocatalytic water splitting
Alexander Britz, Sergey I. Bokarev, Tadesse A. Assefa +13
Time-resolved X-ray absorption spectroscopy has been utilized to monitor the bimolecular electron transfer in a photocatalytic water splitting system for the first time. This has b…
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…
Theoretical X-Ray Spectroscopy of Transition Metal Compounds
Sergey I. Bokarev, Oliver Kühn
X-ray spectroscopy is one of the most powerful tools to access structure and properties of matter in different states of aggregation as it allows to trace atomic and molecular ener…