Home Page of Matthias Bickelhaupt

Matthias

In my group, we 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 theory-driven experimentation, 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 modelPyfrag], and 4) Fragment-oriented Design of Catalysts. For a publication analysis, go to my ResearcherID and click on Citation Metrics. For selected publications, click here, or visit the cover gallery.


News and Information   [see also News Archive]

First CTC Symposium to be held 26 March 2019 at VU Amsterdam

> On 26 March 2019, the first annual symposium of the Computational and Theoretical Chemistry (CTC) Division of the Koninklijke Nederlandse Chemische Vereniging will take place in the Auditorium of the O|2 Building at Vrije Universiteit Amsterdam. Register now for the KNCV CTC Symposium 2019.

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Xiaobo Sun and Thomas Soini have developed and released a completely new, rewritten version of PyFrag. The PyFrag 2017 program is a wrapper for the Amsterdam Density Functional (ADF) package which facilitates routine explorations and analyses (in terms of user-defined fragments) of one- or multidimensional potential energy surfaces with the ADF program. PyFrag enables in particular a user-friendly analysis of reaction paths in terms of the extended Activation Strain model of chemical reactivity. For more details, click here. [16 October 2017]

> 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 Vrije Universiteit Amsterdam as: "A top leading research group both nationally and worldwide, with an outstanding reputation for its innovative and exceptionally high quality research". [2011]

Excellent international students may qualify for joining the group through the VU Fellowship Program.


© Bickelhaupt 1997-1999, 1999-2003, 2003-2014, 2014-2019