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.

    Awards

    • Hans G.A. Hellmann award (2022)

    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.

    Abstract

    Bokarev SI, Kühn O "Theoretical X-Ray Spectroscopy of Transition Metal Compounds", WIREs Comp. Mol. Sci. 2020; 10: e1433.

    Abstract

    Grell G, Bokarev SI "Multi-reference protocol for (auto)ionization spectra: Application to molecules" J. Chem. Phys. 2020; 152: 074108.

    Abstract

    Li 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.

    Abstract

    Golnak 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.

    Abstract

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