Home Page of Matthias Bickelhaupt


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 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 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 first Latin American Conference on Chemical Bonding (LACCB) will be held in Guarujá, São Paulo, Brazil, from 10-14 June 2018. [December 2017]


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]

> Today, Renato Pereira Orenha has successfully defended his thesis “ Computational Study of Ruthenium–Nitrosyl Compounds”. After the defense, there were drinks at The Basket. [5 October 2017]

Dr. Renato Pereira Orenha and his PhD Committee

> 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". [2011]

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

© Bickelhaupt 1997-1999, 1999-2003, 2003-2014, 2014-2017