Computational modeling for the design of functional materials

The main focus of the TheoMAT group is to provide understanding of how material structure is related to its properties, along with the implementation of rational design strategies in chemistry and materials science.

To do so, we employ state-of-the-art computational methodologies (Density Functional Theory (DFT), molecular dynamics (MD)) and combine them with advanced machine learning algorithms.

In our group, this approach is used for investigating and modeling the catalytic processes.