ZB-19 Research Group of Theoretical Modelling of Chemical Processes
- Theoretical modeling of nanomaterials.
- Development of theoretical approaches in the study of molecular interactions.
- Theoretical analysis of the nature of chemical bonds and molecular complexes.
- Theoretical modeling of properties and structure of polymers and biopolymers.
- Explanation of the nature of chemical bonding in molecular systems containing rare gas atoms.
- Proposition of new method for calculations of the basis set superposition error for many-body clusters.
- The protein folding and protein structures belong to the most important issues of chemistry today.
- Application of advanced quantum chemical methods to the study of the electron structure and properties of molecules, molecular complexes, clusters and solids.
- Understanding proton transfer and migration. Fast proton transport (PT) between hydrogen-bond donor and acceptor atoms is of paramount importance in many aspects of chemistry and biology.
- Application of molecular dynamics methods to study of molecular complexes and crystals with hydrogen bond.
