S
Sergey I. Bokarev
Researcher at University of Rostock
Publications - 69
Citations - 1656
Sergey I. Bokarev is an academic researcher from University of Rostock. The author has contributed to research in topics: Excited state & Spectroscopy. The author has an hindex of 18, co-authored 61 publications receiving 1187 citations. Previous affiliations of Sergey I. Bokarev include Moscow State University.
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Journal ArticleDOI
OpenMolcas : From Source Code to Insight
Ignacio Fdez. Galván,Morgane Vacher,Ali Alavi,Celestino Angeli,Francesco Aquilante,Jochen Autschbach,Jie J. Bao,Sergey I. Bokarev,Nikolay A. Bogdanov,Rebecca K. Carlson,Liviu F. Chibotaru,Joel Creutzberg,Joel Creutzberg,Nikesh S. Dattani,Mickaël G. Delcey,Sijia S. Dong,Andreas Dreuw,Leon Freitag,Luis Manuel Frutos,Laura Gagliardi,Frédéric Gendron,Angelo Giussani,Angelo Giussani,Leticia González,Gilbert Grell,Meiyuan Guo,Chad E. Hoyer,Marcus Johansson,Sebastian Keller,Stefan Knecht,Goran Kovačević,Erik Källman,Giovanni Li Manni,Marcus Lundberg,Yingjin Ma,Sebastian Mai,João Pedro Malhado,Per-Åke Malmqvist,Philipp Marquetand,Stefanie A. Mewes,Stefanie A. Mewes,Jesper Norell,Massimo Olivucci,Massimo Olivucci,Massimo Olivucci,Markus Oppel,Quan Manh Phung,Kristine Pierloot,Felix Plasser,Markus Reiher,Andrew M. Sand,Igor Schapiro,Prachi Sharma,Christopher J. Stein,Lasse Kragh Sørensen,Donald G. Truhlar,Mihkel Ugandi,Liviu Ungur,Alessio Valentini,Steven Vancoillie,Valera Veryazov,Oskar Weser,Tomasz Adam Wesolowski,Per-Olof Widmark,Sebastian Wouters,Alexander Zech,J. Patrick Zobel,Roland Lindh +67 more
TL;DR: The OpenMolcas environment is described and features unique to simulations of spectroscopic and magnetic phenomena such as the exact semiclassical description of the interaction between light and matter, various X-ray processes, magnetic circular dichroism and properties are described.
Journal ArticleDOI
State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft-X-Ray Absorption Spectroscopy and Ab Initio Calculations
Sergey I. Bokarev,Marcus Dantz,Marcus Dantz,Edlira Suljoti,Edlira Suljoti,Oliver Kühn,Emad F. Aziz,Emad F. Aziz +7 more
TL;DR: Comparing Fe2+, Fe3+, and Co2+ systems it is demonstrated and quantify unequivocally the state-dependent electron delocalization within the manifold of d orbitals as one origin of this observation.
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Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems
TL;DR: The system-specific optimization of long-range-separated density functional theory for the prediction of electronic properties relevant for a photocatalytic cycle based on an Ir(III) photosensitizer (IrPS) is discussed.
Journal ArticleDOI
Direct Observation of Molecular Orbital Mixing in a Solvated Organometallic Complex
Edlira Suljoti,Raul Garcia-Diez,Sergey I. Bokarev,Kathrin M. Lange,Roland Schoch,Brian Dierker,Marcus Dantz,Kenji Yamamoto,Nicholas Engel,Kaan Atak,Oliver Kühn,Matthias Bauer,Jan-Erik Rubensson,Emad F. Aziz,Emad F. Aziz +14 more
Journal ArticleDOI
Chemical Bonding in Aqueous Ferrocyanide: Experimental and Theoretical X-ray Spectroscopic Study
Nicholas Engel,Nicholas Engel,Sergey I. Bokarev,Edlira Suljoti,Edlira Suljoti,Raul Garcia-Diez,Raul Garcia-Diez,Kathrin M. Lange,Kathrin M. Lange,Kaan Atak,Kaan Atak,Ronny Golnak,Ronny Golnak,Alexander Kothe,Alexander Kothe,Marcus Dantz,Marcus Dantz,Oliver Kühn,Emad F. Aziz,Emad F. Aziz +19 more
TL;DR: In this article, a systematic investigation of the nature of the chemical bond in potassium ferrocyanide in aqueous solution was performed using restricted active space self-consistent field (RASSCF) calculations.