Seminar «Computer Modeling in Chemistry: Reactivity and Non-Covalent Interaction»

22 April at 15:00 MSK

Computational chemistry and computer modeling are powerful tools for conducting scientific research in chemistry, biochemistry and materials science, which can help experimentalists with establishing the structure and studying the reactivity of various substances.

I am a computational chemist and have a lot of experience in application of advanced quantum chemical methods as well as some special techniques (e.g., QTAIM, NCI, NBO, CDA, HSAB principle theoretical model, Hirshfeld surface analysis, etc.). Previously, I was involved in studies of catalytic reactions and organic transformations assisted by metal complexes, e.g. oxidation of hydrocarbons, nucleophilic addition and cycloaddition processes (mechanisms, driving forces, kinetics and thermodynamics), as well as properties of coordination and organometallic compounds (e.g. conformational isomerism and rotational barriers, properties of chemical bonds, orbital and charge factors). My current research interests are mainly focused on supramolecular chemistry (in particular, involving coordination and organometallic compounds) and theoretical studies of unusual non-covalent interactions (e.g., hydrogen, halogen and chalcogen bonding, stacking, anagostic and metallophilic interactions, etc.). The obtained results are potentially useful for biochemistry, medicine, and chemical industry/technology.

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