Laboratory of Quantum Chemical Modeling of Molecular Systems

The laboratory is engaged in theoretical modeling of elementary acts of chemical transformations in the gas phase and solutions; studying the mechanisms of reactions of acetylene and its derivatives catalyzed by superconnovation; studying the structure of the catalytic center and factors determining the region- and stereoselectivity of these specific processes. Another area of the laboratory's work is the development of methods for calculating the electronic structure of atoms and molecules based on the theory of Green's functions, their software implementation and application to solve problems of quantum chemistry and molecular spectroscopy.