
Dr. rer. nat. habil. Sergey Bokarev
Chair
Theoretical X-ray spectroscopy and correlated electron dynamics in highly-excited molecular systems
Associate Professorship of Theoretical Chemistry
Academic Career and Research Areas
Dr. Bokarev studied chemistry at Lomonosov Moscow State University, graduating in 2006. In 2009, he obtained his PhD from the same university. Starting in 2010, he worked as a research assistant at the Institute of Physics, Rostock University, where in 2013, he established a junior research subgroup within the group of Prof. Oliver Kühn. In 2020, he completed his Habilitation at the Institute of Physics in Rostock. Since 2022, he has been working at the Chemistry Department of TUM, initially as a substitute professor, and since 2024, as the head of a Heisenberg research group.
Dr. Bokarev's (b. 1984) field of research encompasses theoretical linear and non-linear spectroscopy of molecules and molecular aggregates, including X-ray absorption, inelastic scattering, (auto)ionization spectroscopies, molecular quantum dynamics, molecular photophysics and photochemistry, as well as the development of computational methods.
Key Publications (all publications)
Kochetov V, Bokarev SI "RhoDyn: A ρ-TD-RASCI Framework to Study Ultrafast Electron Dynamics in Molecules", J. Chem. Theory Comput., 2022; 18: 46-58.
AbstractBokarev SI, Kühn O "Theoretical X-Ray Spectroscopy of Transition Metal Compounds", WIREs Comp. Mol. Sci. 2020; 10: e1433.
AbstractGrell G, Bokarev SI "Multi-reference protocol for (auto)ionization spectra: Application to molecules" J. Chem. Phys. 2020; 152: 074108.
AbstractLi Manni G, Fdez. Galván I, et al. "The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry" J. Chem. Theory Comput. 2023; 19: 6933-6991.
AbstractGolnak R, Bokarev SI, et al. "Joint analysis of radiative and non-radiative electronic relaxation upon X-ray irradiation of transition metal aqueous solutions" Sci. Rep. 2016; 6: 24659.
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