I develop chemical theories and methods for rationally designing molecules, nano-structures and materials as well as chemical processes toward these compounds, based on quantum mechanics and computer simulations. An essential part of these efforts is the application of our theories and models in cooperation with experimental groups.
My scientific activities comprize four main directions of research that are intimately connected and reinforce each other: 1) Structure and Chemical Bonding in Kohn-Sham Density Functional Theory (DFT), 2) Molecular Recognition and Theoretical Biochemistry, 3) Elementary Chemical Reactions [see: Activation Strain model; Pyfrag], and 4) Fragment-oriented Design of Catalysts. For a publication analysis, go to my ResearcherID published by Thomson Reuters and click on Citation Metrics. For selected publications, click here, or visit the cover gallery.
News and Information [see also News Archive]
> Andrés Falceto of the University of Barcelona will be visiting our group from September 2015, supported by a FPI Fellowship by the Spanish “Ministerio de Economía y Competitividad". [Feb 2015]
> Success for Amsterdam Center for Multiscale Modeling (ACMM): Three VU/UvA collaborative grants for ACMM researchers in Shell-NWO/FOM program "Computational Sciences for Energy Research" (CSER). [Okt 2014]
> The Theoretical Chemistry group has been rated excellent and awarded the maximum score by an international Chemistry Review Committee, which has assessed chemistry research at universities across the Netherlands. The Committee describes the Theoretical Chemistry group at VU University as: "A top leading research group both nationally and worldwide, with an outstanding reputation for its innovative and exceptionally high quality research". 
> Matthias Bickelhaupt has been appointed Member of the Royal Holland Society of Sciences and Humanities (KHMW) as per 17 February 2014. The KHMW is the oldest Learned Society of the Netherlands. It was established in 1752 with the aim to promote science in the broadest sense. Between 1754 and 1793, the society published the complete works of Christiaan Huygens. [Feb 2014]
> Excellent international students may qualify for joining the group through the VU Fellowship Program.