Materials Modeling

The Materials Modelling Group is based at the Laboratory ALGC (Quantum Chemistry Lab) of the Vrije Universiteit Brussel and is led by Frederik Tielens, Professor of Chemistry.

The group conducts research in computational materials chemistry, with a focus on inorganic, organic and biological solid materials.

In close collaboration with experimental surface and materials chemists, we develop theoretical models to describe and predict complex adsorption, self-assembly and surface processes.

Our work includes the simulation and interpretation of spectroscopic data, as well as the analysis of electron density and related properties, to unravel surface and bulk structures at the atomic scale.