Division of Theoretical Chemistry

Research profile

Matthias-Bickelhaupt-klein-web-nieuw        Lucas Visscher   
Prof.dr. Matthias Bickelhaupt        Prof.dr. Lucas Visscher

Theoretical Organic Chemistry and Biocatalysis

Professor Bickelhaupt's research deals with developing chemical theories and methods for rationally designing molecules, nanostructures and materials as well as chemical processes toward these compounds, based on quantum mechanics and computer simulations. A multilevel approach (QUILD) is used to tackle large bio- and supramolecular systems. An essential part of these efforts is the application of our theories and models in cooperation with experimental groups.

Bickelhaupt's research comprises four main directions of research that are intimately connected and reinforce each other:

  • Structure and chemical bonding in Kohn-Sham DFT

  • Theoretical biological and supramolecular chemistry

  • Elementary chemical reactions: activation strain model of chemical reactivity

  • Fragment-oriented rational design of catalysts

Quantum Chemistry and Multiscale Modeling

Professor Visscher's main interest lies the development and application of quantum chemical methods used in a multiscale-modeling approach of molecular systems. Aspects of this work are the definition of a subsystem approach to DFT, the connection between wave function and density functional theory, and the coupling to statistical methods (molecular dynamics). In the electronic structure methods particular attention is paid to the simultaneous treatment of electron correlation and relativity.

The research's aim is a precise treatment of large molecular systems with an economical and comprehensible interpretation of the influence of the environment on local molecular properties. Applications are found in various areas of chemistry and physics. Recent work concerns actinide chemistry and benchmark calculation of molecular properties, such as electronic excitation levels, NMR and IRMPD.

Theoretical Chemistry / Density Functional Theory

Professor Baerends is emeritus in the Division of Theoretical Chemistry. His research deals mostly with density functional theory (DFT). The computational advantages that DFT offers are being exploited in computational method development (cf. The Amsterdam Density Functional program system ADF).

Further research highlights are theoretical aspects of DFT, MO analyses of bonding and spectroscopy, molecule-surface interactions (heterogeneous catalysis), response properties and relativistic effects. Also, solvent effects are studied using Car-Parrinello molecular dynamics. The development of density matrix functionals is a long-standing interest. More recently, the development of one-matrix functionals (BBC functionals) has been pursued as well as the introduction of linear response based time-dependent density matrix functional theory (TDDMFT).


The following subgroups are associated with these chairs: