Theoretical studies on Photocatalytic Water Splitting
- Modelling of oxide and nitride surfaces
- Application of ab initio quantum chemical methods to calculate high-dimensional potential energy surfaces for ground and excited states (CASSCF, CASPT2/NEVPT2)
- Fit of potential energy surfaces using Artificial Neural Networks
- Wavepacket-based Quantum Dynamics
See also Priority Program 1613
- T. Petersen, J. Mitschker, T. Klüner, High-dimensional wave packet dynamics from first principles: Photodissociation of water on TiO2-rutile (110), J. Photochem. Photobiol. A., 2018, in press.
- T. Petersen, J. Mitschker, T. Klüner, Photochemical Water Splitting on Titania Surfaces: Atomistic Insight From First Principles, in Reference Module in Chemistry, Molecular Sciences and Chemical Engineering: Interfacial Chemistry - Surfaces and Electrochemistry, Elsevier, 2017.
High-dimensional quantum dynamical calculations on the photochemistry of water on TiO2-rutile(110)
Photochemistry of NO on TiO2-rutile(110): Ab initio calculations of electronically excited states