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 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]

Zakaria Boughlala’s article about "Alkali Metal Cation Affinities of Neutral Maingroup-Element Hydrides Across the Periodic Table” was rewarded with the cover of The J. Phys. Chem. A., issue 42:


The cover illustrates an extensive quantum-chemical exploration and detailed analyses of alkali metal cation affinities (AMCA) of archetypal neutral Lewis bases XHn with nucleophilic centers X across the periodic table using relativistic density functional theory. AMCAs are relatively weak and have a similar trend if compared to the corresponding proton affinity (PA). The reason appears to be the diffuse nature and the higher energy of the alkali cation ns LUMO as compared to the proton 1s LUMO.

Xiaobo Sun has successfully defended his thesis “Activating Bonds: Rational Design of Iron-Based Catalysts for Cross-Coupling". After the defense, there were drinks and a dinner at The Basket. [16 September 2019]

Defense Xiaobo SUn 16 September 2019

> The completely new PyFrag 2019 program by Sun et al. has been released (see article in J. Comput. Chem.). It automates and reduces the time-consuming and laborious task of setting up, running, analyzing, and visualizing computational data from reaction mechanism studies to a single job (see documentation and code repository).


PyFrag 2019 resolves three main challenges associated with the automatized computational exploration of reaction mechanisms: 1) the management of multiple parallel calculations to automatically find a reaction path; 2) the monitoring of the entire computational process along with the extraction and plotting of relevant information from large amounts of data; and 3) the analysis and presentation of these data in a clear and informative way. Note that PyFrag 2019 is compatible not only with ADF but also with GaussianTurbomole and ORCA. [5 June 2019]

> Paradigm-shifting discovery by Trevor Hamlin and Israel Fernandez on dihalogen catalysis of Michael addition reactions, published in Angewandte Chemie, covered by Chemistry World in article by Katrina Krämer: "Quantum mechanical mechanism behind 100-year-old textbook reaction revealed". [20 May 2019]

> On 26 March 2019, the first annual symposium of the Computational and Theoretical Chemistry (CTC) Division of the Koninklijke Nederlandse Chemische Vereniging took place in the Auditorium of the O|2 Building at Vrije Universiteit Amsterdam. With around 120 participants, top speakers, and 50+ excellent posters, it has been a great day!! [March 2019]

> 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]

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