Our research is driven by understanding chemical and physical phenomena using contemporary computational and theoretical methods. We employ ab initio and density functional theory methods to understand the relationships between structure and function. We also develop chemical dynamics methods to model and predict the chemical and photochemical processes of complex systems and to control chemical reactions. 

Materials and solar applications

We use state-of-the-art density functional theory (DFT) calculations to model and simulate different applications of nanomaterials such as water-splitting, carbon dioxide capture and reduction, piezoelectricity, oxygen reduction, and capture of other toxic substances.

In the field of energy conversion, we contribute to a deeper understanding of the role of coherence in transport processes. On the applied side we search for ways how to use the coherence in man-made solar energy harvesting materials.

Computational Photochemistry and spectroscopy

We use computational chemistry to predict IR and UV-vis spectra. We aim at designing photonic materials with applications in photobiology, photomedicine, and solar energy conversion devices.

Laser control of chemical reactions

The aim is to design laser pulses that can induce a desired chemical reaction. Examples include selective bond breaking, isomerization, hydrogen/proton transfer, ionization, as well as controlling molecular switches and driving molecular machines.