RUB Faculty of Chemistry and Biochemistry Center for Theoretical Chemistry The Quantum Chemistry Group (Hättig Research Group)


  • 01/03/2019: We welcome Daniil Fedotov from the Coriani Group at the DTU as a guest for two weeks in our group.
  • 01/03/2019: Timucin Guener joins for 4 months as Erasmus student the group.
  • 01/02/2019: A warm welcome to Robert as new PhD student in the group!
  • 14/12/2018: Congratulations to Arjeta for the Wilke-Preis 2018 that she got as the best student of iMOS!
  • 07/12/2018: First theory paper of A7 for Oxyflame is accepted to the journal Fuel. "Density Functional Theory Study of CO Formation..."
  • 29/11/2018: Sarah's paper "UV Absorption and Magnetic Circular Dichroism Sprectra..." is accepted for JCTC.
  • 13/11/2018: Lisa got one of the CIC Awards for Computational Chemistry for her master thesis.
  • 29/08/2018: First Oxyflame paper is accepted. "Influence of biomass torrefaction parameters..."
  • 03/08/2018: Our new cluster funded by OxyFlame is ready to use!
  • 02/08/2018: The paper on circularly polarised fluorescence and phosphorescence calculations is selected as 2018 PCCP Hot Articles.
  • 23/07/2018: Lisa got a poster prize in 16-ICQC 2018!

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.