The research in the Computational Chemistry Group focuses on the development and application of molecular simulation methodology to obtain a better understanding of the behavior of (bioinspired) materials and biochemical and physical processes that are of technological and scientific importance. In collaboration with experimental groups we use computer simulation to observe and investigate the materials and processes on a molecular scale. The scope of the research can be divided in several subtopics: Catalysis, material science, bioscience and method development.


We study the effect of temperature and environment on a chemical reaction by molecular simulations employing density functional calculations.

Material Science

The prediction of material properties is of interest from both an academic and an industrial point of view. Molecular simulation is complementary to experiment and can - in principle - be used to design novel materials.

Modeling of biochemical and biophysical phenomena

Inside a living cell, proteins interact with each other in complex manners. We employ molecular simulation to study the structure, dynamics and function of all-atom and coarse-grained model proteins.

The right method to get the right answer

Molecular simulation is computationally intensive. To enhance efficiency we introduce and develop new computational methods.