Methods and means of chemical analysis and research of substances and materials / Laboratory of Quantum Chemistry
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Main areas of workDevelopment of the full potential method in the theory of linearized auxiliary cylindrical waves. Simulation of the electronic structure of metallized carbon nanotubes, which are promising materials for the manufacture of cathodes for lithium-air electric batteries of high capacity and power.
Quantum-chemical modeling of the electronic structure, optical and spin-orbit slits in narrow-gap semiconductor nanotubes. Quantum-chemical modeling of promising catalysts and inorganic fullerenes. Quantum-chemical modeling of the electronic structure, optical and spin-orbit slits in nanotubes based on noble metals Au, Ag, Pt and Pd.
The study of clusters of 4d-elements with functional ligands.
Development of methods for calculating surface energy and surface tension in solid-body systems - steam for pure elements and binary alloys of varying degrees of order. Development of a microscopic theory of the domain structure of order-disorder ferroelectrics. Development of effective methods for the quantum chemical analysis of the thermodynamic properties of hydrogen-bonded ferroelectrics of various dimensions.
Theoretical study of the mechanisms of peroxidation reactions involving singlet oxygen. Quantum-chemical study of the structure, properties and relative stability of the main oxyanions of non-transition elements. Theoretical study of the structure and electronic structure of nanoclusters based on 4d and 5d elements with functional ligands, promising topological materials based on 4d elements, materials of spintronics, and many-electron effects in atom photoionization in chemical compounds.
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