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

• The ricc2 Code: Correlated Ab Initio Methods for the Description of Electronic Excitations in Large Molecules

• Solvation, Weak Molecular Interactions and Their Influence on Properties, Spectra and Reactivity

• Local Correlation Methods

• 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.