The research is geared towards a quantitative understanding of chemical, physical and biological processes in the gas- and in the condensed-phase. For this, computational methods are developed, implemented, and applied to concrete questions, often in the context of and collaboration with experimental work. We are interested in quantitative molecular mechanics simulations and develop and use a range of computational methods to understand gas- and condensed-phase systems.
The systems and processes range from hypersonics/combustion to atmospheric and biological, including high-temperature reactions and relaxation phenomena, multidimensional IR spectroscopy of chemical and biological systems, and the thermodynamics of proteins. For this we develop quantitative force fields based on multipolar representations and reproducing kernel/machine learned energy functions for bonded and non-bonded terms.
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