- 01/04/2023: We welcome Bastian as new PhD student in our group!
- 28/03/2023: Shota's paper on 'Structural Sampling and Solvation Models...' is now online in JCTC
- 27/03/2023: Niklas's paper on 'Computational Investigation of Explicit Solvent Effects...' has been selected for 2023 PCCP HOT Articles selection
- 27/03/2023: Niklas's paper on 'Computational Investigation of Explicit Solvent Effects...' has been accepted in PCCP
- 07/10/2022: Congratulations to the new Dr. rer. nat. Niklas Sülzner!
- 01/02/2023: We welcome Julia as new PhD student in our group!
- 07/10/2022: Congratulations to the new Dr. rer. nat. Robert Tress!
- 08/09/2022: Arjeta's paper on 'Interactions of water and short-chain alcohols with CoFe2O4(001) surfacses...' in PCCP is online
- 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
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.