The TheoCheM group develops powerful chemical theories and methods that enable prediction and rational design of target molecules, nanostructures, and materials as well as new, more efficient chemical processes toward these compounds, based on quantum mechanics and computer simulations.

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We cover in essence all areas of molecular chemistry, ranging from elementary physical chemistry, via organic and inorganic chemistry, to biological and medicinal chemistry. An essential part of these efforts is theory-driven experimentation, the application of our theories and models in cooperation with experimental groups to initiate and guide new developments in experimental chemistry. 

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Together with our colleagues, we constitute the Department of Theoretical Chemistry of Vrije Universiteit Amsterdam (VU) and we team up with our CompChem colleagues of the University of Amsterdam in the Amsterdam Center for Multiscale Modeling (ACMM).