Research Interests


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Our research focuses on the theoretical/computational study of chemical reactions. The systems studied vary from small fundamental gas-phase reactions via gas-surface reactions to reactions involving proteins and peptides. The results of these calculations are used together with the results of sophisticated experiments to obtain insight into the fundamentals of the reactions involved and to get a fundamental understanding of reaction dynamics. The calculations performed are all very time-consuming and resource-intensive and require large supercomputers to run. Therefore, we are also involved in the development of new algorithms, in particular to allow for the efficient use of parallel computers and clusters of workstations. The research can be divided up in four distinct areas

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