The TheoCheM Group

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

We cover in essence all areas of molecular chemistry, ranging from elementary physical chemistry, via organic and inorganic chemistry, till 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. 

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


Recent News

[see also News Archive]



Trevor A. Hamlin was appointed to the Early Career Advisory Board​ of Chemistry – A European Journal!



PhD Defense of Zakaria Boughlala. His thesis was entitled, "Cation Affinities throughout the Periodic Table".



Matthias Bickelhaupt has been elected Chemistry Europe Fellow!

  • Twitter

©2020 by TheoCheM