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]
> Matthias Bickelhaupt has been selected member of the Advanced Research Center Chemical Building Blocks Consortium (ARC CBBC). This national top research institute was founded in 2016 and brings together the academic and industrial strengths of the Netherlands in the field of molecular sciences, and thus connects the various interdisciplinary experts of Dutch knowledge institutions with each other and with industry. Academic researchers from different areas, including Theoretical Chemistry, will collaborate closely with industry to develop sustainable solutions in the medium and long term, such as, new chemical processes and building blocks for functional materials, coatings and energy carriers. [Dec 2016]
> The Dick Stufkens Prize 2016 for the best PhD thesis of the Holland Research School of Molecular Chemistry (HRSMC) has been awarded to Dr. Lando P. Wolters; see news items on websites of HRSMC, Vrije Universiteit Amsterdam, and Faculty of Sciences. [15 Oct 2016]
> 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". 
> Excellent international students may qualify for joining the group through the VU Fellowship Program.