84 citations · 370 across the 18 of their papers we have counts for
20 papers
On the importance of multi-configurational and exchange effects in molecular aggregates
Andy Kaiser, Francesco Aquilante, Patrick Staschick +2
We present an extension of the Frenkel exciton model to incorporate exchange interactions between monomers in molecular aggregates in conjunction with {a multi-reference electronic…
Spin-flip dynamics in core-excited states in the basis of irreducible spherical tensor operators
Thies Romig, Vladislav Kochetov, Sergey I. Bokarev
Recent experimental advances in ultrafast science put different processes occurring on the electronic timescale below a few femtoseconds in focus. In the present theoretical work,…
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…
Ultrafast dissipative spin-state dynamics triggered by X-ray pulse trains
Huihui Wang, Tobias Möhle, Oliver Kühn +1
Frontiers of attosecond science are constantly shifting, thus addressing more and more intricate effects with increasing resolution. Ultrashort pulses offer a practical way to prep…
Simulating vibronic spectra via Matsubara dynamics: coping with the sign problem
Sven Karsten, Sergei D. Ivanov, Sergey I. Bokarev +1
Measuring the vibronic spectrum probes dynamical processes in molecular systems. When interpreted via suitable theoretical tools, the experimental data provides comprehensive infor…
Quasi-classical approaches to vibronic spectra revisited
Sven Karsten, Sergei D. Ivanov, Sergey I. Bokarev +1
The framework to approach quasi-classical dynamics in the electronic ground state is well established and is based on the Kubo-transformed time correlation function (TCF), being th…
A time-correlation function approach to nuclear dynamical effects in X-ray spectroscopy
Sven Karsten, Sergey I. Bokarev, Saadullah G. Aziz +2
Modern X-ray spectroscopy has proven itself as a robust tool for probing the electronic structure of atoms in complex environments. Despite working on energy scales that are much l…
Density matrix based time-dependent configuration interaction approach to ultrafast spin-flip dynamics
H. Wang, S. I. Bokarev, S. G. Aziz +1
Recent developments in attosecond spectroscopy yield access to the correlated motion of electrons on their intrinsic time scales. Spin-flip dynamics is usually considered in the co…
Ultrafast spin-flip dynamics in transition metal complexes triggered by soft X-ray light
Huihui Wang, Sergey I. Bokarev, Saadullah G. Aziz +1
Recent advances in attosecond physics provide access to the correlated motion of valence and core electrons on their intrinsic timescales. For valence excitations, processes relate…
Nuclear dynamical correlation effects in X-ray spectroscopy from a time-domain perspective
Sven Karsten, Sergei D. Ivanov, Saadullah G. Aziz +2
To date X-ray spectroscopy has become a routine tool that can reveal highly local and element-specific information on the electronic structure of atoms in complex environments. Her…
Towards an ab initio theory for metal L-edge soft X-ray spectroscopy of molecular aggregates
Marie Preuße, Sergey I. Bokarev, Saadullah G. Aziz +1
The Frenkel exciton model was adapted to describe X-ray absorption and resonant inelastic scattering spectra of polynuclear transition metal complexes by means of restricted active…
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…
Chemical Bonding in Aqueous Ferrocyanide: Experimental and Theoretical X-ray Spectroscopic Study
Nicholas Engel, Sergey I. Bokarev, Edlira Suljoti +8
Resonant inelastic X-ray scattering (RIXS) and X-ray absorption (XA) experiments at the iron L- and nitrogen K-edge are combined with high-level first principles restricted active…
State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft X-ray Absorption Spectroscopy and Ab Initio Calculations
Sergey I. Bokarev, Marcus Dantz, Edlira Suljoti +2
Non-radiative decay channels in the L-edge fluorescence spectra from transition metal-aqueous solutions give rise to spectral dips in X-ray transmission spectra. Their origin is un…