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.
Ahmed Al-Kamal
Group: Prof. Christof Schulz, Faculty of Engineering, Universität Duisburg-Essen
Title of Thesis: tba
Publications
Eitner, A., Al-Kamal, A. K., Ali, M. Y., Sheikh, M.-A., Schulz, C., & Wiggers, H. (2024). Spray-flame synthesis of Nb-doped TiO2 nanoparticles and their electrochemical performance in sodium-ion batteries. Applications in Energy and Combustion Science, 17, 100252. doi:https://doi.org/10.1016/j.jaecs.2024.100252
Al-Kamal, A. K., Hammad, M., Yusuf Ali, M., Angel, S., Segets, D., Schulz, C., & Wiggers, H. (2024). Titania/graphene nanocomposites from scalable gas-phase synthesis for high-capacity and high-stability sodium-ion battery anodes. Nanotechnology. Retrieved from http://iopscience.iop.org/article/10.1088/1361-6528/ad2ac7
Asghar, A.; Kniesel, D.; Hammad, M.; Al-kamal, A. K.; Segets, D.; Wiggers, H.; Schmidt, T. C., Kinetic evaluation of heterocatalytic ozone-based activation of the peroxymonosulfate using acid-treated graphene catalyst for the degradation of micropollutants. J. Environ. Chem. Eng. 2023, 11, 109659, https://doi.org/10.1016/j.jece.2023.109659.
Asghar, A.; Hammad, M.; Kerpen, K.; Niemann, F.; Al-Kamal, A. K.; Segets, D.; Wiggers, H.; Schmidt, T. C., Ozonation of carbamazepine in the presence of sulfur-dopped graphene: Effect of process parameters and formation of main transformation products. Sci. Total Environ. 2023, 864, 161079, https://doi.org/10.1016/j.scitotenv.2022.161079.
Hammad, M.; Angel, S.; Al-kamal, A. K.; Asghar, A.; Amin, A. S.; Kräenbring, M.-A.; Wiedemann, H. T. A.; Vinayakumar, V.; Yusuf Ali, M.; Fortugno, P.; Kim, C.; Schmidt, T. C.; Kay, C. C. M.; Schulz, C.; Segets, D.; Wiggers, H., Synthesis of novel LaCoO3/graphene catalysts as highly efficient peroxymonosulfate activator for the degradation of organic pollutants. Chem. Eng. J. 2023, 454, 139900, https://doi.org/10.1016/j.cej.2022.139900.
Hammad, M.; Alkan, B.; Al-kamal, A. K.; Kim, C.; Ali, M. Y.; Angel, S.; Wiedemann, H. T. A.; Klippert, D.; Schmidt, T. C.; Kay, C. W. M.; Wiggers, H., Enhanced heterogeneous activation of peroxymonosulfate by Ruddlesden-Popper-type La2CoO4+δ nanoparticles for bisphenol A degradation. Chem. Eng. J. 2022, 429, 131447, https://doi.org/10.1016/j.cej.2021.131447.
