PhD Thomas Teusch
Photocatalytical Water Splitting on WO3(001)
- Periodic slab calculations on the adsorption of water on WO3(001) (DFT)
- Construction of a high-dimensional potential energy surface for ground and excited states (CASSCF, CASPT2/NEVPT2)
- Neural Networks and Genetic Algorithms to fit high-dimensional potential energy surfaces (PyTorch, scikit-learn)
- Wavepacket-based Quantum Dynamics
See also RTG QM3
- T. Teusch, T. Klüner, Understanding the Water Splitting Mechanism on WO3(001)—A Theoretical Approach, J. Phys. Chem. C, 2019, 123 (46), 28233-28240.
- L. Stelter, T. Teusch, J. Bielefeld, S. Doye, and T. Klüner, Theoretical Studies on the Hydroaminoalkylation of Alkenes with Primary and Secondary Amines, Chem. Eur. J., 2018, 24, 12485-12489
- P. Böwer, T. Teusch, S. Ramsuroop, J. Rarey, and D. Ramjugernath, Development of a computational tool for the analysis and synthesis of crystallization processes, Org. Process Res. Dev., 2018, 22 (2), 217-219.
- T. Teusch and T. Klüner, Adsorption of SO2 on the TiO2 Rutile (110) Surface From First Principles, in: F. Kongoli, F. Marquis, N. Chikhradze, Sustainable Industrial Processing Summit & Exhibition SIPS 2017 Vol. 5: Marquis Intl. Symp. / New and Advanced Materials and Technologies. Vol. 5. Montreal(Canada): FLOGEN Star Outreach, 2017, p. 189-195.
Periodical ab initio und DFT studies on the adsorption of SO2-species on the rutile (110) surface
Ab initio studies of the CO-adsorption on TiO2-anatase: Construction of a high-dimensional potential energy surface