Shaping the Future:

Computational Exploration and Design of Functional Compounds

Researchers work on the development of forefront computational methods at the interface of chemistry, biology, physics and materials science. Highly accurate approaches derived from quantum mechanics have been the focus of their research, as have applications of their methods which include a broad range of systems – from (bio-) molecules over functional co-ordination compounds, to condensed phase systems. In-depth study and informed in silico design are carried out to obtain systems with desired properties and functionalities. Examples include complex processes such as solar light-driven catalysis for sustainable hydrogen production as a promising solution to the world’s energy problem.

Theoretical and computational chemistry, biophysics, and materials science                 

Investigation of chiral systems

Chirality plays a vital role in many aspects of chemistry, biology, and physics. Vibrational Raman optical activity spectroscopy enables valuable information on the structure and dynamics of systems and has been widely used to study molecules in solution. Based on a newly developed approach, it became possible to present the first spectra for chiral metal complexes and a large metalloprotein, thus opening up an exciting field of research for coordination compounds as well as the theoretical exploration of complex (bio-)molecules. The special case of Resonance Raman optical activity has also been further developed, which can provide important additional information due to resonance with electronically excited state(s).

Alongside static computational approaches, the group has presented a method for the first calculation of vibrational Raman optical activity spectra via forefront ab initio molecular dynamics, which includes effects such as anharmonicity and can treat systems at ambient environment.

Analysis of functional compounds

Having been involved in the study of various compounds ranging from (bio-)molecules over liquids to molecules on surfaces, recent group projects in collaboration with other groups have also, for example, concerned the investigation of electronic communication in dirhenium complexes, photoinduced proton-coupled electron transfer, and the development of refinement procedures for improved agreement of computational models and experimental data.