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

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".

Nature Chemistry paper covered in C&EN News of the Week: A joint experimental/theoretical collaboration between the Reek and Bickelhaupt groups on catalyst selection through "Survival of the Weakest".

For the results of the DFT popularity poll 2012, click here.

News Archive

Last update: 18 May 2013

Selected Publications

1. L. P. Wolters, F. M. Bickelhaupt
Nonlinear d¹⁰-ML₂ Transition Metal Complexes
ChemistryOpen 2013, 2, online.

2. H. Zijlstra, T. Leon, A. de Cozar, C. Fonseca Guerra, D. Byrom, A. Riera, X. Verdaguer, F. M. Bickelhaupt
Stereodivergent S_N2@P Reactions of Borane Oxazaphospholidines: Experimental and Theoretical Studies
J. Am. Chem. Soc. 2013, 135, 4483-4491.

3. I. Fernandez, F. M. Bickelhaupt, F. P. Cossio
Type-I Dyotropic Reactions: Understanding Trends in Barriers
Chem. Eur. J. 2012, 18, 12395-12403.

4. 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.

5. 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).

6. W.-J. van Zeist, F. M. Bickelhaupt
The Activation Strain Model of Chemical Reactivity
Org. Biomol. Chem. 2010, 8, 3118-3127.

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 S_N2 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 (S_N2@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.