Our research aims at the theoretical description of complex chemical systems. Ultimately, we want to enable a quantum-chemical design of functional chemical systems.
Our group develops simulation methods for complex chemical systems that make it possible to treat large chemical systems with hundreds to thousands of atoms. To this end, we develop multiscale methods that enable an efficient treatment by using a partitioning into smaller subsystems and that make it possible to combine different quantum-chemical methods. In addition, we develop quantum-chemical methods for theoretical spectroscopy, work on approaches for quantifying uncertainties in quantum chemistry, and apply computational methods for challenging problems of modern chemistry.
Our method development is driven by concrete applications, on which we work in interdisciplinary collaborations with experimental groups. This ranges from the elucidation of catalytic reaction mechanism over drug discovery to computational materials design.
By partitioning them into smaller building blocks, we make calculations for very large molecules possible.
We develop novel computational tools for modelling modern spectroscopic experiments.
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