My research field is theoretical and computational chemistry, an interdisciplinary research area. Based on high performance computer simulations I work on

• exploring the potential of new materials, catalysts and medical drugs,
• predicticting new molecules and materials,
• understanding puzzling questions from experiments in chemistry, physics and biology.

Computer simulations save experimental costs and time and give in synergy with experiment a broader understanding of the scientific results.

The simulation methods in the field range from methods with roots in theoretical chemistry over theoretical physics to mathematics, engineering and computer science. The research includes among many other examples

• quantum chemical analysis of structure and electronic properties of materials, solid states and condensed matters,
• classical force field based methods (molecular mechanics) for protein ligand interactions,
• combined quantum - classical methods (QM/MM) to explore the reaction mechanisms of enzymes,
• quantum statistical methods to understand the role of tunnelling during catalytic reactions.