Research Interests
My research group carries out research with the use of state-of-the-art computational quantum chemistry methods, molecular dynamics simulations and machine learning algorithms to solve problems in chemistry, biological chemistry and materials. We use computer calculations to investigate the structures and properties of molecules and the mechanism of reactions in which they are involved. Our focus is on understanding fundamental properties of chemical bonding and electronic structure in order to facilitate design of new chemistry and new materials. Current research interests involve the following areas:
- Computational quantum chemistry
- Organocatalysis, stereoselectivity
- Non-covalent intermolecular interactions, particularly halogen bonding
- Supramolecular chemistry and molecular sensors
- Hydrogen storage materials
- Excited properties of dyes
- Modeling of corrosion inhibitors
- Radical reactions in chemistry, antioxidant activity
- Heterogeneous and homogeneous catalytic reactions involving CO2
- Molecular modeling of biomolecules, computer aided drug design
- 2D materials for semiconductor application
- Cheminformatics, machine learning applications in chemistry