We work in the area of computational chemistry applications in homogeneous and heterogeneous catalysis. We employ theoretical methods to study catalytic reactions, also in close cooperation with experimentalist.

Our research interests are in the following areas:

• Metal and metal-free routes for small molecules activation

• Application of suitable theoretical methods in exploring multi-state reactivity in catalytic reactions

• Application of machine learning tools to predict the fate of chemical reactions

• Use of DFT and MD simulations to uncover the insights of chemical reactions 

• Reactions and electrolytes in Batteries.