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 Vacancies

ADF2009 has been released.

For the opportunity to spend a fruitful research period in our group and the Amsterdam high performance computing center, with a reimbursement for travel and living expenses, have a look at www.hpc-europa.org. The submission of proposals is continuous throughout the year.

For an exchange of arguments pro (ii) and contra (i, iii) atoms-in-molecules (AIM) theory, see Chemistry - A European Journal 2006, 12(10). See also JOC 2007, CEJ 2009, and Angewandte Chemie IE 2009.

The 5th Workshop on Computational Chemistry and its Applications (5th CCA) will be held as part of The International Conference on Computational Science (ICCS) from 31 May - 2 June 2010 at the Royal Tropical Institute in Amsterdam, The Netherlands.

Last update: 2 February 2010

Selected Publications

1. 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.

2. T. van der Wijst, C. Fonseca Guerra, M. Swart, F. M. Bickelhaupt, B. Lippert
A Ditopic Ion-Pair Receptor Based on Stacked Nucleobase Quartets
Angew. Chem. 2009, 121, 3335-3337;
Angew. Chem. Int. Ed. 2009, 48, 3285-3287.

3. W.-J. van Zeist, R. Visser, F. M. Bickelhaupt
The Steric Nature of the Bite Angle
Chem. Eur. J. 2009, 15, 6112-6115 (communication).

4. M. A. van Bochove, M. Swart, F. M. Bickelhaupt
Stepwise Walden Inversion in Nucleophilic Substitution at Phosphorus
Phys. Chem. Chem. Phys. 2009, 11, 259-267.

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

6. S. C. A. H. Pierrefixe, F. M. Bickelhaupt
Aromaticity. Molecular Orbital Picture of an Intuitive Concept
Chem. Eur. J. 2007, 13, 6321-6328.

7. G. Th. de Jong, F. M. Bickelhaupt
Transition-State Energy and Position along the Reaction Coordinate in an Extended Activation Strain Model. Application to Metal-Mediated Carbon–Element Bond Activation
ChemPhysChem 2007, 8, 1170-1181.

8. 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.

9. C. Fonseca Guerra, T. van der Wijst, F. M. Bickelhaupt
Supramolecular Switches Based on the GC Watson-Crick Pair. Effect of Neutral and Ionic Substituents
Chem. Eur. J. 2006, 12, 3032.

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.