Computational modeling for design of functional materials

The main focus of the TheoMAT group is to provide understanding of how materials structure is related to its properties as well as the implementation of rational design strategies in chemsitry and materials science.

For such purposes we employ state-of-the-art computational methodologies (density functional treory, molecular dynamics, multiscale modeling) and combine them with advanced machine learning algorithms.

In our group, this stack use for investigation and modelling of the catalytic carbon dioxide hydrogenation.