News
- 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
- 21/04/2021: Lisa's paper on 'How Nitrogen Doping Affects Hydrogen Spillover...' is published
- 09/03/2021: Another nice joint paper with Nuernberger group on 'Tracing absorptin and emission characteristics of halogen-bonded ion pairs...' is published
- 11/02/2021: Ali Ghiami-Shomami got a FP-RESOMUS fellowship to join our group with a projecton excited state proton transfer! We are looking forward to wellcome you in Bochum!
- 11/12/2020: We congratulate Lisa for her excellent PhD defense!
- 07/12/2020: Lisa's joint paper with LTC on 'Formic Acid-Assisted Selected Hydrogenolysis...' has been accepted
- 04/11/2020: Özlem's paper on 'Can Small Polyaromatics Describe Their Larger Counterparts...' has been published
- 01/11/2020: Dr. Shota Tsuru has joint our group as Humboldt Research Fellowship. Welcome!
- 20/08/2020: Dr. Shota Tsuru has been awarded a Humboldt Research Fellowship to stay in our group as a postdoctoral researcher to work on time-resolved NEXAFS spectra
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:
Electronic Excitations: Molecular Spectra and Structures of Excited States
Solvation, Weak Molecular Interactions and Their Influence on Properties, Spectra and Reactivity
Heterogenous Catalysis: Interactions of Molecules with Surfaces
Interactions with Electromagnetic Fields: Linear and Nonlinear Optical Properties
Coupled-Cluster Response Theory: Ab Initio Methods for Frequency-dependent Molecular Properties
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.