| 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 | 78 | 2015 |
| 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 |
| Janus-type emission from a cyclometalated iron(iii) complex J Steube, A Kruse, OS Bokareva, T Reuter, S Demeshko, R Schoch, ... Nature Chemistry 15 (4), 468-474, 2023 | 41 | 2023 |
| Ground-and excited-state properties of iron (II) complexes linked to organic chromophores P Dierks, A Päpcke, OS Bokareva, B Altenburger, T Reuter, K Heinze, ... Inorganic chemistry 59 (20), 14746-14761, 2020 | 33 | 2020 |
| Structure and dynamics of acrolein in lowest excited 1,3(n,π*) electronic states: The quantum‐chemical study OS Bokareva, VA Bataev, VI Pupyshev, IA Godunov International Journal of Quantum Chemistry 108 (14), 2719-2731, 2008 | 33 | 2008 |
| Distinct photodynamics of κ-N and κ-C pseudoisomeric iron (II) complexes P Dierks, A Kruse, OS Bokareva, MJ Al-Marri, J Kalmbach, M Baltrun, ... Chemical Communications 57 (54), 6640-6643, 2021 | 30 | 2021 |
| Intersystem crossing and triplet dynamics in an iron (II) N-heterocyclic carbene photosensitizer JP Zobel, OS Bokareva, P Zimmer, C Wölper, M Bauer, L González Inorganic chemistry 59 (20), 14666-14678, 2020 | 28 | 2020 |
| 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 | 25 | 2016 |
| Tuned range-separated density functional theory and Dyson orbital formalism for photoelectron spectra T Möhle, OS Bokareva, G Grell, O Kühn, SI Bokarev Journal of chemical theory and computation 14 (11), 5870-5880, 2018 | 17 | 2018 |
| Chemical tuning and absorption properties of iridium photosensitizers for photocatalytic applications OS Bokareva, T Möhle, A Neubauer, SI Bokarev, S Lochbrunner, O Kühn Inorganics 5 (2), 23, 2017 | 15 | 2017 |
| Structures and conformational dynamics of monomethylated derivatives of acrolein: a quantum-chemical study OS Bokareva, VA Bataev, IA Godunov Journal of Molecular Structure: THEOCHEM 913 (1-3), 254-264, 2009 | 15 | 2009 |
| Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes? JP Zobel, A Kruse, O Baig, S Lochbrunner, SI Bokarev, O Kühn, ... Chemical Science 14 (6), 1491-1502, 2023 | 13 | 2023 |
| Janus-type dual emission of a Cyclometalated Iron (III) complex M Bauer, J Steube, A Päpcke, O Bokareva, T Reuter, S Demeshko, ... | 13 | 2020 |
| The effect of N-heterocyclic carbene units on the absorption spectra of Fe (II) complexes: a challenge for theory OS Bokareva, O Baig, MJ Al-Marri, O Kühn, L González Physical Chemistry Chemical Physics 22 (47), 27605-27616, 2020 | 13 | 2020 |
| Effective quenching and excited-state relaxation of a Cu (I) photosensitizer addressed by time-resolved spectroscopy and TDDFT calculations A Friedrich, OS Bokareva, SP Luo, H Junge, M Beller, O Kühn, ... Chemical Physics 515, 557-563, 2018 | 12 | 2018 |
| Optimized long-range corrected density functionals for electronic and optical properties of bare and ligated CdSe quantum dots OS Bokareva, MF Shibl, MJ Al-Marri, T Pullerits, O Kühn Journal of Chemical Theory and Computation 13 (1), 110-116, 2017 | 12 | 2017 |
| A quantum-chemical study of the structure and conformational dynamics of the acrolein molecule in the ground electronic state OS Bokareva, VA Bataev, IA Godunov Russian Journal of Physical Chemistry A 83, 81-90, 2009 | 12 | 2009 |
| DFT-D investigation of the interaction between Ir (III) based photosensitizers and small silver clusters Agn (n= 2–20, 92) OS Bokareva, O Kuehn Chemical Physics 435, 40-48, 2014 | 10 | 2014 |
| Structure and dynamics of acrolein in 1, 3 (π, π*) excited electronic states: A quantum-chemical study OS Bokareva, VA Bataev, VI Pupyshev, IA Godunov Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 73 (4 …, 2009 | 9 | 2009 |
