Katalog der Deutschen Nationalbibliothek

Range-Separated Density Functionals tuned for Photoexcited Transition Metal Complexes / vorgelegt von Dr. Olga S. Bokareva

Rostock: Universität Rostock
13. Februar 2023

XIV, 282 Seiten : Illustrationen, Diagramme

Habilitationsschrift, Universität Rostock, 2024, Kumulative Habilitationsschrift

Englisch

Deutschland

Enthält Zeitschriftenartikel
Zeitschriftennachweis: 1) Sergey I. Bokarev, Olga S. Bokareva, and Oliver Kühn. Electronic excitation spectrum of the photosensitizer [Ir(ppy)2(bpy)]+. Journal of Chemical Physics, 136:214305, 2012. https://doi.org/10.1063/1.4723808. 2) Olga S. Bokareva, Sergey I. Bokarev, and Oliver Kühn. Electronic excitation spectra of the [Ir(ppy)2(bpy)]+ photosensitizer bound to small silver clusters Agn (n = 1–6). Physical Chemistry Chemical Physics, 14:4977, 2012. https://doi.org/10.1039/c2cp00011c. 3) Olga S. Bokareva and Oliver Kühn. Quantum chemical study of the electronic properties of an Iridium-based photosensitizer bound to medium-sized silver clusters. Chemical Physics, 457:1–6, 2015. https://doi.org/10.1016/j.chemphys.2015.05.004. 4) Olga S. Bokareva, Gilbert Grell, Sergey I. Bokarev, and Oliver Kühn. Tuning RangeSeparated Density Functional Theory for Photocatalytic Water Splitting Systems. Journal of Chemical Theory and Computation, 11:1700–1709, 2015. https://doi.org/10.1021/acs.jctc.5b00068. 5) Sergey I. Bokarev, Olga S. Bokareva, and Oliver Kühn. A theoretical perspective on charge transfer in photocatalysis. The example of Ir-based systems. Coordination Chemistry Reviews, 304–305:133–145, 2015. https://doi.org/10.1016/j.ccr.2014.12.016. 6) Steffen Fischer, Olga S. Bokareva, Enrico Barsch, Sergey I. Bokarev, Oliver Kühn, and Ralf Ludwig. Mechanistic Study of Photocatalytic Hydrogen Generation with Simple Iron Carbonyls as Water Reduction Catalysts. ChemCatChem, 8:404–411, 2016. https://doi.org/10.1002/cctc.201500872. 7) Hannes Hartmann, Ingo Barke, A. Friedrich, Per-Arno Plötz, Olga S. Bokareva, Mohammadreza Bahrami, Kevin Oldenburg, Johannes A. A. W. Elemans, Robert Irsig, Karl-Heinz Meiwes Broer, Oliver Kühn, Stefan Lochbrunner, and Sylvia Speller. Mapping Long-Lived Dark States in Copper Porphyrin Nanostructures. The Journal of Physical Chemistry C, 120:16977–16984, 2016. https://doi.org/10.1021/acs.jpcc.6b01279. 8) Olga S. Bokareva, Mohamed F. Shibl, Mohammed J. Al-Marri, Tõnu Pullerits, and Oliver Kühn. Optimized Long-Range Corrected Density Functionals for Electronic and Optical Properties of Bare and Ligated CdSe Quantum Dots. Journal of Chemical Theory and Computation, 13:110–116, 2017. https://doi.org/10.1021/acs.jctc.6b01039. 9) Olga S. Bokareva, Tobias Möhle, Antje Neubauer, Sergey I. Bokarev, Stefan Lochbrunner, and Oliver Kühn. Chemical Tuning and Absorption Properties of Iridium Photosensitizers for Photocatalytic Applications. Inorganics, 5:23, 2017. https://doi.org/10.3390/inorganics5020023. 10) Aleksej Friedrich, Olga S. Bokareva, Shu-Ping Luo, Henrik Junge, Matthias Beller, Oliver Kühn, and Stefan Lochbrunner. Effective quenching and excited-state relaxation of a Cu(I) photosensitizer addressed by timeresolved spectroscopy and TDDFT calculations. Chemical Physics, 515:557–563, 2018. https://doi.org/10.1016/j.chemphys.2018.08.048. 11) Olga S. Bokareva, Omar Baig, Mohammed J. Al-Marri, Oliver Kühn, and Leticia González. The effect of N-heterocyclic carbene units on the absorption spectra of Fe(II) complexes: A challenge for theory. Physical Chemistry Chemical Physics, 22:27605–27616, 2020. https://doi.org/10.1039/D0CP04781C. 12) Philipp Dierks, Ayla Päpcke, Olga S. Bokareva, Bjorn Altenburger, Thomas Reuter, Katja Heinze, Oliver Kühn, Stefan Lochbrunner, and Matthias Bauer. Ground- and Excited-State Properties of Iron(II) Complexes Linked to Organic Chromophores. Inorganic Chemistry, 59:14746–14761, 2020. https://doi.org/10.1021/acs.inorgchem.0c02039. 13) Philipp Dierks, Ayla Kruse, Olga S. Bokareva, Mohammed J. l-Marri, Jens Kalmbach, Marc Baltrun, Adam Neuba, Roland Schoch, Stephan Hohloch, Katja Heinze, Michael Seitz, Oliver Kühn, Stefan Lochbrunner, and Matthias Bauer. Distinct photodynamics of -N and -C pseudoisomeric iron(II) complexes. Chemical Communications, 57:6640–6643, 2021. https://doi.org/10.1039/D1CC01716K. 14)Jakob Steube, Ayla Kruse, Olga S. Bokareva, Thomas Reuter, Serhiy Demeshko, Roland Schoch, Miguel A. Argüello Cordero, Athul Krishna, Stephan Hohloch, Franc Meyer, Katja Heinze, Oliver Kühn, Stefan Lochbrunner and Matthias Bauer. Janus-type dual emission of a Cyclometalated Iron(III) complex. Nature Chemistry, 15:468–474. 2023. https://doi.org/10.1038/s41557-023-01137-w. 15) J. Patrick Zobel, Ayla Kruse, Omar Baig, Stefan Lochbrunner, Sergey I. Bokarev, Oliver Kühn, Leticia González, and Olga S. Bokareva. Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes? Chemical Science, 14:1491–1502, 2023. https://doi.org/10.1039/D2SC05839A
GutachterInnen: Christel Marian (University of Düsseldorf, Germany) ; Leeor Kronik (Weizmann Institute of Science, Israel) ; Oliver Kühn (University of Rostock, Germany)

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