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]
> The Board Member special issue celebrating the 10th volume of Chemistry—An Asian Journal was published, last week. For the editorial, click here. For our contribution, on rational catalyst design, click here (and there is also a cover). [September 2015]
> On Friday 25 September 2015, the Evert Jan Baerends Symposium took place at VU University Amsterdam on the occasion of Professor Baerends' 70th birthday and to honor his numerous achievements in Theoretical Chemistry. On this occasion, a special PCCP issue on Developments in Density Functional Theory has been presented; submission deadline is 15th January 2016 [September 2015]
> Jordi Poater has been awarded the prestigous ICREA award. This enables him to start his group as an independent PI at University of Girona. Congratulations! [July 2015].
> Lando Wolters’ Advanced Review on the Activation Strain Model & Molecular Orbital Theory" has appeared online in WIRES Comput. Mol. Sci. 2015 (Open Access!). [May 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.