| 24. | J.P. Zobel, A. Kruse, O. Baig, S. Lochbrunner, S.I. Bokarev, O. Kühn, L. González, O.S. Bokareva. Chem Sci. 2023, 14, 1491. Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes? |
| 23. | J. Steube, A. Kruse, O.S. Bokareva, T. Reuter, S. Demeshko, R. Schoch, M.A.A. Cordero, A. Krishna, S. Hohloch, F. Meyer, K. Heinze, O. Kühn, S. Lochbrunner, M. Bauer Nat. Chem. 2023, 15(4), 468. Janus-type dual emission of a Cyclometalated Iron (III) complex. |
| 22. | P. Dierks, A. Kruse, O.S. Bokareva, M.J. Al-Marri, J. Kalmbach, M. Baltrun, A. Neuba, R. Schoch, S. Hohloch, K. Heinze, M. Seitz, O. Kühn, S. Lochbrunner, M. Bauer Chem. Commun. 2021, 57, 6640. Distinct Photodynamics of κ-N and κ-C Pseudoisomeric Iron(II) Complexes. |
| 21. | O.S. Bokareva, O. Baig, M.J. Al-Marri, O. Kühn, L. González Phys. Chem. Chem. Phys. 2020, 22, 27605. The Effect of N-Heterocyclic Carbene Units on the Absorption Spectra of Fe(II) Complexes: A Challenge for Theory. |
| 20. | P. Dierks, A. Päpcke, O.S. Bokareva, B. Altenburger, T. Reuter, K. Heinze, O. Kühn, S. Lochbrunner, M. Bauer Inorg. Chem. 2020, 59 (20), 14746. Ground- and Excited-State Properties of Iron(II) Complexes Linked to Organic Chromophores. |
| 19. | J.P. Zobel, O.S. Bokareva, P. Zimmer, C. Wölper, M. Bauer, L. González Inorg. Chem. 2020, 59 (20), 14666. Intersystem Crossing and Triplet Dynamics in an Iron(II) N-Heterocyclic Carbene Photosensitizer. |
| 18. | T. Möhle, O.S. Bokareva; G. Grell, O. Kühn, S.I. Bokarev J. Chem. Theor. Comp. 2018, 14 (11), 5870. Tuned Range-separated Density Functional Theory and Dyson Orbital Formalism for Photoelectron Spectra. |
| 17. | O.S. Bokareva, V.A. Bataev, I.A. Godunov Comp. Theor. Chem. 2018, 1149, 8. Structures and conformational dynamics of trans- and cis-crotonaldehydes in the excited electronic states: A quantum-chemical study. |
| 16. | A. Friedrich, O.S. Bokareva, Sh.-P. Luo, H. Junge, M. Beller, O. Kühn, S. Lochbrunner Chem. Phys. 2018, 515, 557. Effective quenching and excited-state relaxation of a Cu(I) photosensitizer addressed by time-resolved spectroscopy and TDDFT calculations. |
| 15. | O. Bokareva, T. Möhle, A. Neubauer, S. Bokarev, S. Lochbrunner, O. Kühn Inorganics 2017, 5, 23. Chemical Tuning and Absorption Properties of Iridium Photosensitizers for Photocatalytic Applications. |
| 14. | O.S. Bokareva, M.F. Shibl, M.J. Al-Marri, T. Pullerits, O. Kühn J. Chem. Theory Comput. 2017, 13, 110. Optimized long-range corrected density functionals for electronic and optical properties of bare and ligated CdSe quantum dots. |
| 13. | H. Hartmann, I. Barke, A. Friedrich, P.-A. Plötz, O.S. Bokareva, M. Bahrami, K. Oldenburg, J.A.A.W. Elemans, R. Irsig, K.-H. Meiwes-Broer, O. Kühn, S. Lochbrunner, S. Speller J. Phys. Chem. C 2016, 120, 16977. "Mapping Long-Lived Dark States in Copper Porphyrin Nanostructures." . |
| 12. | J. Klatt, P. Barcellona, R. Bennett, O.S. Bokareva, H. Feth, A. Rasch, P. Reith, S.Y. Buhmann Langmuir 2017, 33, 5298. Strong van der Waals Adhesion of a Polymer Film on Rough Substrates. |
| 11. | S. Fischer, O. S. Bokareva, E. Barsch, S. I. Bokarev, O. Kühn, R. Ludwig ChemCatChem 2016, 8, 404. Mechanistic Study of Photocatalytic Hydrogen Generation with Simple Iron Carbonyls as Water Reduction Catalysts. |
| 10. | O.S. Bokareva, O. Kühn Chem. Phys. 2015, 457, 1. Quantum chemical study of the electronic properties of an Iridium-based photosensitizer bound to medium-sized silver clusters. |
| 9. | S.I. Bokarev, O.S. Bokareva, O. Kühn Coord. Chem. Rev. 2015, 304, 133. A theoretical perspective on charge transfer in photocatalysis. The example of Ir-based systems. |
| 8. | O.S. Bokareva, G. Grell, S.I. Bokarev, O. Kühn J. Chem. Theory Comp. 2015, 11(4), 1700. Tuned Range-Separated Density Functional Theory for Photocatalytic System for Water Splitting. |
| 7. | O. S. Bokareva, O. Kühn Chem. Phys. 2014, 435, 40. DFT-D Investigation of the Interaction Between Ir(III) Based Photosensitizers and Small Silver Clusters Agn (n=2–20, 92). |
| 6. | O. S. Bokareva, S. I. Bokarev, O. Kühn Phys. Chem. Chem. Phys. 2012, 14 (14), 4977. Electronic excitation spectra of the [Ir(ppy)2(bpy)]+ photosensitizer bound to small silver clusters Agn (n = 1–6). |
| 5. | S. I. Bokarev, O. S. Bokareva, O. Kühn J. Chem. Phys. 2012, 136 (21), 214305, Electronic excitation spectrum of the photosensitizer [Ir(ppy)2(bpy)]+. |
| 4. | O. S. Bokareva, V. A. Bataev, I. A. Godunov, J. Mol. Struct. 2009, 913 (1-3), 254, Structures and conformational dynamics of monomethylated derivatives of acrolein: A quantum-chemical study. |
| 3. | O. S. Bokareva, V. A. Bataev, I. A. Godunov, Spectr. Acta, 2009, 73 (4), 654, Structure and Dynamics of Acrolein in Lowest Excited 1,3(π,π*) Electronic States: The Quantum-Chemical Study. |
| 2. | O. S. Bokareva, V. A. Bataev, I. A. Godunov, Russ. J. Phys. Chem., 2009, 83 (1), 81, A Quantum-Chemical Study of the Structure and Conformational Dynamics of the Acrolein Molecule in the Ground Electronic State. |
| 1. | O. S. Bokareva, V. A. Bataev, V. I. Pupyshev, I. A: Godunov, Int. J. Quant. Chem., 2008, 108 (14), 2719, Structure and Dynamics of Acrolein in Lowest Excited 1,3(n,π*) Electronic States: The Quantum-Chemical Study. |
