Sergey I. Bokarev
Sergey I. Bokarev
Privatdozent, Institute of Physics, University of Rostock, Germany
Verified email at uni-rostock.de - Homepage
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Year
OpenMolcas: From source code to insight
I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 15 (11), 5925-5964, 2019
2342019
State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft-X-Ray Absorption Spectroscopy and Ab Initio Calculations
SI Bokarev, M Dantz, E Suljoti, O Kühn, EF Aziz
Physical review letters 111 (8), 083002, 2013
682013
Chemical bonding in aqueous ferrocyanide: experimental and theoretical X-ray spectroscopic study
N Engel, SI Bokarev, E Suljoti, R Garcia-Diez, KM Lange, K Atak, ...
The Journal of Physical Chemistry B 118 (6), 1555-1563, 2014
572014
Tuning range-separated density functional theory for photocatalytic water splitting systems
OS Bokareva, G Grell, SI Bokarev, O Kühn
Journal of chemical theory and computation 11 (4), 1700-1709, 2015
522015
Direct observation of molecular orbital mixing in a solvated organometallic complex
E Suljoti, R Garcia‐Diez, SI Bokarev, KM Lange, R Schoch, B Dierker, ...
Angewandte Chemie International Edition 52 (37), 9841-9844, 2013
492013
Spin density distribution after electron transfer from triethylamine to an [Ir (ppy) 2 (bpy)]+ photosensitizer during photocatalytic water reduction
SI Bokarev, D Hollmann, A Pazidis, A Neubauer, J Radnik, O Kühn, ...
Physical Chemistry Chemical Physics 16 (10), 4789-4796, 2014
432014
Electron-and energy-transfer processes in a photocatalytic system based on an Ir (III)-photosensitizer and an iron catalyst
A Neubauer, G Grell, A Friedrich, SI Bokarev, P Schwarzbach, F Gärtner, ...
The journal of physical chemistry letters 5 (8), 1355-1360, 2014
412014
Joint analysis of radiative and non-radiative electronic relaxation upon X-ray irradiation of transition metal aqueous solutions
R Golnak, SI Bokarev, R Seidel, J Xiao, G Grell, K Atak, I Unger, ...
Scientific reports 6 (1), 1-8, 2016
392016
Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling
G Grell, SI Bokarev, B Winter, R Seidel, EF Aziz, SG Aziz, O Kühn
The Journal of chemical physics 143 (7), 074104, 2015
392015
Unraveling the electronic structure of photocatalytic manganese complexes by L-edge X-ray spectroscopy
SI Bokarev, M Khan, MK Abdel-Latif, J Xiao, R Hilal, SG Aziz, EF Aziz, ...
The Journal of Physical Chemistry C 119 (33), 19192-19200, 2015
392015
Nature of the Chemical Bond of Aqueous Fe2+ Probed by Soft X-ray Spectroscopies and ab Initio Calculations
K Atak, SI Bokarev, M Gotz, R Golnak, KM Lange, N Engel, M Dantz, ...
The Journal of Physical Chemistry B 117 (41), 12613-12618, 2013
392013
Molecular parameters of tetraatomic carbonyls X2CO and XYCO (X, Y = H, F, Cl) in the ground and lowest excited electronic states, part 1: A test of ab initio methods
SI Bokarev, EK Dolgov, VA Bataev, IA Godunov
International Journal of Quantum Chemistry 109 (3), 569-585, 2009
362009
A theoretical perspective on charge transfer in photocatalysis. The example of Ir-based systems
SI Bokarev, OS Bokareva, O Kuehn
Coordination Chemistry Reviews 304, 133-145, 2015
352015
Electronic excitation spectrum of the photosensitizer [Ir(ppy)2(bpy)]+
SI Bokarev, OS Bokareva, O Kühn
The Journal of chemical physics 136 (21), 214305, 2012
352012
Ultrafast spin crossover in [FeII (bpy) 3] 2+: Revealing two competing mechanisms by extreme ultraviolet photoemission spectroscopy
A Moguilevski, M Wilke, G Grell, SI Bokarev, SG Aziz, N Engel, ...
ChemPhysChem 18 (5), 465-469, 2017
342017
Light-induced relaxation dynamics of the ferricyanide ion revisited by ultrafast XUV photoelectron spectroscopy
N Engel, SI Bokarev, A Moguilevski, AA Raheem, R Al-Obaidi, T Möhle, ...
Physical Chemistry Chemical Physics 19 (22), 14248-14255, 2017
282017
Towards an ab initio theory for metal L-edge soft X-ray spectroscopy of molecular aggregates
M Preuße, SI Bokarev, SG Aziz, O Kühn
Structural Dynamics 3, 062601, 2016
262016
Mechanistic study of photocatalytic hydrogen generation with simple iron carbonyls as water reduction catalysts
S Fischer, OS Bokareva, E Barsch, SI Bokarev, O Kühn, R Ludwig
ChemCatChem 8 (2), 404-411, 2016
192016
Theoretical X‐ray spectroscopy of transition metal compounds
SI Bokarev, O Kühn
Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (1), e1433, 2020
172020
Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states. Part I …
IA Godunov, NN Yakovlev, SI Bokarev, AV Abramenkov, DV Maslov
Journal of Molecular Spectroscopy 255 (1), 39-44, 2009
162009
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