Scientific Committee

His past interests comprised photoconductivity in solution, thermochemistry of organic and inorganic salts, prototropic tautomerism in organic compounds, chemiluminescence of acridine derivatives, intermolecular forces with particular emphasis on the non-additive effects as well as repair processes in DNA. Currently, he is involved in the quantum chemical investigations of the electron-induced degradation of DNA, long-range electron transfer in this biopolymer, and theoretically-experimental studies on DNA sensitization to UV photons and ionizing radiation.

Nature of chemical bonds, theoretical predictions of molecular potential energy surfaces and vibrational spectra, structures and properties of molecules with heavy elements, properties and structure of DNA fragments, nanomaterials including their interactions with biomolecules and toxicity. He also applies computational chemistry methods to environmental problems, surface chemistry and atmospheric chemistry.

Development and application of computational methods for analysis of the physical nature of biomolecular interactions and rational design of inhibitors and catalysts (static and dynamic catalytic fields). Applications of cumulative multicenter multipole expansions.

Excitons in molecular crystals. Effects of disorder in molecular systems. Charge transport in molecular materials. Modeling of interactions and ion transport processes in polymer and liquid electrolytes. Explicit and hybrid modeling of solvent effects in spectroscopy. Computational methods used in modeling include quantum-chemical calculations and classical or ab-initio molecular dynamics simulations.

Development of linear scaling quantum chemical computational methods [O(N) methods]; conceptual density functional theory (charge sensitivity analysis in local, orbital, and atoms-in-molecule resolutions); energy partitioning schemes; application of computational methods for describing inclusion complexes and macrocyclic compounds; application of classical force fields to biomedical systems; force-field parameterization; bond descriptors.

Theoretical description of chemical bonding and chemical reactivity; energy decomposition analysis; molecular dynamics; conceptual DFT; DFT modeling of processes catalyzed by transition-metal complexes TM complexes (polymerization, copolymerization); DFT modeling of polymer materials for fuel-cell applications

QM and combined QM/MM studies of interactions of metallodrugs with biomolecules – reaction mechanisms, chemical and physical molecular properties of promising complexes of Pt(II), Pt(IV), Ru(II) and other metals. Thermodynamic and kinetic description of reaction in solutions with variable pH. Examination of pigments in photosystetic systems, absorption and emission spectra, life-time of excited states.

Application of advanced computational chemistry methods for understanding the molecular basis of photo-induced processes in biological systems such as rhodopsin, fluorescent proteins, cobalamins, and others. Multi-scale molecular modeling of polymers with defined monomer sequence.