A theoretical study of a new generation of coordination compounds with predetermined optical properties – heterometallic molecular systems based on a combination of d- and f-elements. Investigation of the structure and electronic structure of d-f heterometallic polynuclear molecular ensembles using density functional theory (DFT). Quantum chemical calculations (TDDFT) of the series of lanthanide complexes and d-f heterometallic systems for modelling the photophysical properties – obtaining information on the nature of the excited states involved in the processes of absorption and emission of light, explaining the processes of energy transfer in the excited state and formulation of possible luminescent mechanisms in the obtained systems.
Studies in prebiotic chemistry and the origin of life that focus on understanding how proteins, nucleic acids, carbohydrates and lipids are formed as a result of chemical and biological evolution. Development and modelling of new reaction pathways for nucleobases from a formamide molecule using ab initio quantum-chemical calculations. Optimization of geometries and energies of reactants, products and transition states and modelling of the internal reaction coordinate (IRC) of prebiotic reactions using Möller-Plesset theory (MP2).
- I. A. Belyaev, S.O. Slavova, I.V. Solovyev, V.V. Sizov, J. Jänis, E.V. Grachova, I.O. Koshevoy.
Solvatochromic dual luminescence of Eu–Au dyads decorated with chromophore phosphines.
Inorg. Chem. Front., 2020, Vol. 7, pp. 140-149.
- II. V.Khistiaeva, A.S.Melnikov, S.O.Slavova, V.V.Sizov, G.L.Starova, I.O.Koshevoy, E.V.Grachova.
Heteroleptic β-diketonate Ln(iii) complexes decorated with pyridyl substituted pyridazine ligands: synthesis, structure and luminescence properties
Inorg. Chem. Front, 2018, Vol. 5(12), pp. 3015-3027.