2023
Jil-Lorean Gieser
Group: Prof. Malte Behrens, Faculty of Inrganic Chemistry, Universität Duisburg-Essen
Title of Thesis: Hydrogenation of Carbon Dioxide in the Gas- and Liquid-Phase over Cu-based Catalysts
Berenike Stahl
Group: Prof. Thomas Bredow, Mulliken Center for Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn
Title of Thesis: Catalytic reactions on VO2-polymorph surfaces utilizing the phase transition
Publications
Stahl, B.; Bredow, T., Exploiting phase transitions in catalysis: adsorption of CO on doped VO2-polymorphs. ChemPhysChem 2022, 23, e202200131, https://doi.org/10.1002/cphc.202200131.
Stahl, B.; Bredow, T., Surfaces of VO2-polymorphs: structure, stability and the effect of doping. ChemPhysChem 2021, 22, 1018-1026, https://doi.org/10.1002/cphc.202000969.
Stahl, B.; Bredow, T., Critical assessment of the DFT + U approach for the prediction of vanadium dioxide properties. J. Comput. Chem. 2020, 41, 258-265, https://doi.org/10.1002/jcc.26096.
Van Anh Tran
Group: Prof. Frank Neese, Department of MolecularTheory and Spectroscopy, Max-Planck-Institut für Kohlenforschung
Title of Thesis: Response properties of open shell molecules and their application in studies of electron paramagnetic resonance parameters
Publications
Sharma, B.; Tran, V. A.; Pongratz, T.; Galazzo, L.; Zhurko, I.; Bordignon, E.; Kast, S. M.; Neese, F.; Marx, D., A joint venture of ab initio molecular dynamics, coupled cluster electronic structure methods, and liquid-state theory to compute accurate isotropic hyperfine constants of nitroxide probes in water. J. Chem. Theory Comput. 2021, 17, 6366-6386, 10.1021/acs.jctc.1c00582.
Tran, V. A.; Neese, F., Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals. J. Phys. Chem. 2020, 153, 054105, https://doi.org/doi:10.1063/5.0013799.
Auer, A. A.; Tran, V. A.; Sharma, B.; Stoychev, G. L.; Marx, D.; Neese, F., A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics. Mol. Phys. 2020, e1797916, https://doi.org/10.1080/00268976.2020.1797916.
