Bickelhaupt Group

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Research Profile

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. The project comprises 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.

News and Information

Theoretical Chemistry and Molecular Toxicology groups shocked by tragic loss of Karlijn Keijzer.

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 and 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. The KHMW manages four funds used for granting incentive prizes, funding a university chair and for organizing outreach activities, such as conferences and lecture series. Another important activity is issuing contests on current scientific topics. The members of the KHMW form the basis and network of which the society pursues its objectives. In doing so, the society and its members work closely with the National Think Tank and other organizations.

For the results of the DFT popularity poll 2013, click here.

News Archive


Last update: 27 August 2014





Prof. Dr. F.M. Bickelhaupt

VU University Amsterdam
Department of Theoretical Chemistry
De Boelelaan 1083
NL-1081 HV Amsterdam

Tel: +31-20-59 87617
Secr: +31-20-59 87600


Radboud University Nijmegen
Institute of Molecules and Materials
Heyendaalseweg 135
NL-6525 AJ Nijmegen

Industrial Collaborations

1. Wacker Chemie AG, Germany

2. Blum Scientific, Germany



1. Amsterdam Center for Multiscale Modeling (ACMM);

2. Holland Research School of Molecular Chemistry (HRSMC);

3. National Research School Combination - Catalysis (NRSC-C);

4. Netherlands Institute for Catalysis Research (NIOK);

5. International Research Training Group IRTG Münster- HRSMC;

6. Amsterdam Institute for Molecules, Medicines and Systems (AIMMS).



Selected Publications

1. L. P. Wolters, W. J. van Zeist, F. M. Bickelhaupt
d Regime, s Regime and Intrinsic Bite-Angle Flexibility: New Concepts for Designing d10-MLn Catalysts
Chem. Eur. J. 2014, 20, online (cover).

2. I. Fernandez, F. M. Bickelhaupt
Activation Strain Model and Molecular Orbital Theory: Understanding and Designing Chemical Reactions of Chemical Reactivity
Chem. Soc. Rev. 2014, 43, online.

3. L. P. Wolters, F. M. Bickelhaupt
Nonlinear d10-ML2 Transition Metal Complexes
ChemistryOpen 2013, 2, 106-114.

4. H. Zijlstra, T. Leon, A. de Cozar, C. Fonseca Guerra, D. Byrom, A. Riera, X. Verdaguer, F. M. Bickelhaupt
Stereodivergent SN2@P Reactions of Borane Oxazaphospholidines: Experimental and Theoretical Studies
J. Am. Chem. Soc. 2013, 135, 4483-4491.

5. J. Poater, M. Swart, C. Fonseca Guerra, F. M. Bickelhaupt
Selectivity in DNA Replication. Interplay of Steric Shape, Hydrogen Bonds, π-Stacking and Solvent Effects
Chem. Commun. 2011, 47, 7326-7328.

6. J. Wassenaar, E. Jansen, W.-J. van Zeist, F. M. Bickelhaupt, M. A. Siegler, A. L. Spek, J. N. H. Reek
Catalyst Selection based on Intermediate Stability measured by Mass Spectrometry
Nature Chem. 2010, 2, 417-421 (see also News of the Week in C&EN 2010, April 5, p. 7).

7. S. C. A. H. Pierrefixe, C. Fonseca Guerra, B. van Stralen, J. N. P. van Stralen, F. M. Bickelhaupt
Hypervalent Carbon Atom. "Freezing" the SN2 Transition State
Angew. Chem. 2009, 121, 6591-6593;
Angew. Chem. Int. Ed. 2009, 48, 6469-6471.

8. M. Swart, F. M. Bickelhaupt
QUILD: QUantum-regions Interconnected by Local Descriptions
J. Comput. Chem. 2008, 29, 724-734.

9. M. A. van Bochove, M. Swart, F. M. Bickelhaupt
Nucleophilic Substitution at Phosphorus (SN2@P): Disappearance and Reappearance of Reaction Barriers
J. Am. Chem. Soc. 2006, 128, 10738-10744.

10. C. Fonseca Guerra, J.-W. Handgraaf, E. J. Baerends, F. M. Bickelhaupt
Voronoi Deformation Density (VDD) charges. Assessment of the Mulliken, Bader, Hirshfeld, Weinhold and VDD methods for Charge Analysis
J. Comput. Chem. 2004, 25, 189-210.

11. F. M. Bickelhaupt, E. J. Baerends
Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry
In: Rev. Comput. Chem.; K. B. Lipkowitz and D. B. Boyd, Eds.; Wiley-VCH: New York, 2000, Vol. 15, pp. 1-86.


Feel free to ask me for a reprint.