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Research Interests

Main Research Interests

  • 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.