- 29/08/2022: Niklas' paper on 'Theoretical Study on the Photoacidity of Hydroxypyrene Derivatives in DMSO Using ADC(2) and CC2' in JPCA is online
- 23/04/2022: Niklas' paper on 'Prediction of acid pKa values in the solvent acetone based on COSMO‐RS' in JCC is online
- 10/02/2022: Congratulations to Arjeta for her successful PhD defense!
- 20/10/2021: Arjetas's paper on 'Activation of Molecular O2...' is published
- 12/08/2021: Gunnar's and Özlem's paper on 'An automatized workflow from molecular dynamic simulation to quatum chemical methods...' is published
- 11/08/2021: Shota's paper on 'Solvent Effects in the Ultraviolet and X-ray...' is published
- 16/07/2021: Congratulations to Özlem for her successful PhD defense!
- 01/07/2021: We welcome Gunnar and Ali as new group members!
- 21/04/2021: Arjetas's paper on 'Structure and Reactivity of Pristine and Reduced Spinel CoFe2O4...' is published
The Quantum Chemistry Group
Our group is working on a number of projects concerned with the accurate description of interactions between molecules and of molecules with surfaces, solvents and electric or magnetic fields (i.e. spectroscopy), as well as accurate reaction and activation energies for applications in heterogeneous catalysis and reaction kinetics:
We are involved in the RESOLV Cluster of Excellence, the Center of Solvation Science ZEMOS. and the Research Department Solvation Science at the Ruhr University Bochum. We contribute with research projects to the Collaborative Research Centers CRC/TRR 129 Oxyflame "Development of methods and models to describe solid fuel reactions within an oxy-fuel atmosphere", CRC/TRR 247 "Heterogeneous Oxidation Catalysis in the Liquid Phase – Mechanisms and Materials in Thermal, Electro-, and Photocatalysis", and the DFG Priority Program SPP 1807 "Control of London dispersion interactions in molecular chemistry".
Our main tools for these investigations are the well-known quantum chemistry package TURBOMOLE, to which we also contribute as a development group, and the quantum chemistry packages DALTON, CFOUR, and Molpro.
For further information you can browse the list of our publications.