*COSMO Solvation models: theoretical studies;
*Calculations of free energy of adsorption on quartz surface. *Computational design of chemical reactivity of large organic systems and Rh- or Co-based catalysts.
*Conformational analysis of cyclooctene in the ground and lowest triplet state.
* Computational simulations of 29Si and 27Al NMR parameters in zeolites.
*Studies on molecular and electronic structure of dinuclear chromium diazadiene complexes.
*Mechanistic studies of SN2 disulfide bond cleavage by phosphorus nucleophiles and of thiolate−disulfide interchange reactions.
*Computational studies of transient inverted metastable iron hydroperoxides in Fenton Chemistry (A nonenzymatic model for cytochrome P450 hydroxylation).
* Computational simulations of 207Pb NMR parameters in molecular and ionic solid systems.
* Computational studies on the mechanism of enzymatic reactions involving FAD and thiol/thiolate activity, and on the mechanism of thiolate-disulfide interchange.
*DFT studies on the “somersault” mechanism for the P-450 hydroxylation of hydrocarbons.
*Computational studies on proton, hydrogen and hydride transfer involved into chemical and biochemical reactions (enzymatic catalyses, epoxidations, oxidations, isomerizations).
*Studies on electronic requirements for oxygen atom transfer from alkyl hydroperoxides.
*Model studies on multisubstrate flavin-containing monooxygenases.
*Theoretical estimations on strain energy of small ring compounds.
*TD-DFT computational insight into the origin of wavelength-dependent E/Z photoisomerization of Urocanic Acid.
*Experimental studies of the external electric field effect on the provitamin D photoisomerization.
*Computational design of the complex electroconductive molecular coatings.
*Theoretical studies of the first strongly allowed singlet states of previtamin D, Vitamin D and their E-isomers.
*Molecular mechanics and semi-empirical modeling of previtamin D A-ring analogs. Conformational analysis.
*Experimental and computational studies on photochemistry of adsorbed molecules on SiO2 and TiO2 surfaces.
*Analytical modeling of branched photochemical ***** CATION
*** Ph. D. (Physical Chemistry); 1990. Thesis: "Comparative Studies of Provitamin D Photoisomerization in Homogeneous and Heterogeneous Media. "
*** M. S. with Honours. 1986. (Physics: Optical and Optoelectronic Systems); Qualified as Engineer-opticist-researcher (optics and spectroscopy). Thesis: "Theoretical Studies on the Precision Characteristics and Construction Requirements for Correlation Spectrometer of Zero-Type. "
Referee for Journal of American Chemical Society, Journal of Physical Chemistry, Journal of Organic Chemistry, Photochemistry and Photobiology, Journal of Raman Spectroscopy, Phys. Chem. Lett. A. , Theor. Chem. Accounts, Journal of Computational Chemistry.