| 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 | 870* | 2019 |
| The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 19 (20), 6933-6991, 2023 | 140 | 2023 |
| State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: <?format ?>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 | 89 | 2013 |
| 2p x-ray absorption spectroscopy of 3d transition metal systems FMF de Groot, H Elnaggar, F Frati, R Wang, MU Delgado-Jaime, ... Journal of Electron Spectroscopy and Related Phenomena 249, 147061, 2021 | 82 | 2021 |
| 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 | 80 | 2015 |
| 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 | 79 | 2014 |
| 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), 2013 | 63 | 2013 |
| Theoretical X‐ray spectroscopy of transition metal compounds SI Bokarev, O Kühn Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (1), e1433, 2020 | 61 | 2020 |
| 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), 2015 | 58 | 2015 |
| 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 | 55 | 2014 |
| 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 | 55 | 2013 |
| 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 | 54 | 2014 |
| 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 | 51 | 2015 |
| 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), 24659, 2016 | 47 | 2016 |
| 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 | 46 | 2017 |
| 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 | 45 | 2015 |
| Electronic excitation spectrum of the photosensitizer [Ir (ppy) 2 (bpy)]+ SI Bokarev, OS Bokareva, O Kühn The Journal of chemical physics 136 (21), 2012 | 43 | 2012 |
| 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 | 42 | 2009 |
| 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 | 40 | 2017 |
| 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 | 38 | 2016 |
Oliver KühnUniversity of RostockVerified email at uni-rostock.de