Quantum Chemistry

The main research interests of the Quantum Chemistry Department

The development of the group theory methods intended to study electronic and vibrational structures of multi-atomic and complex molecules and crystals using local symmetry group. The analysis of the nature of chemical bonding in crystalline solids (transition metal oxides, high temperature superconductors, fullerenes). The investigation of vibrational properties of crystals with the help of local symmetry group method for phonon symmetry analysis.

Ab initio calculations of gas-phase reactions, potential energy surfaces of ground and excited states, mathematical methods of quantum chemistry.

Team leader - Doctor of Physics and Mathematics, Professor Robert A. Evarestov.

Experimental and quantum-chemical studies of electronic structure and optical properties of chromophore- and luminophore-containing polymers

Team leader - Doctor of Chemistry, Professor Alexandr V. Yakimansky.


History of the Department

Research Projects

Department Members

Publications of the Department in 2017