2007-2008

Solvation modeling

A new universal continuum solvation model (where "universal" denotes applicable to all solvents), called SM8, is developed. >>>

Computational electrochemistry

We performed density functional calculations for the standard reduction potential of the Ru³⁺|Ru²⁺ couple in aqueous solution. >>>

 2003-2006

Drug activity prediction

The electron-conformational method was employed to reveal the pharmacophore (Pha) and to predict antidiabetic activity, studying 154 compounds in the class of guanidino- and aminoguanidinopropionic acid analogs. >>>

Jahn-Teller effect and spin-orbit coupling

A sophisticated spin-vibronic model was developed to study electronic and nuclear dynamics in two-fold degenerate electron systems. Eigenenergies and eigenfunctions of a model Hamiltonian are calculated in a basis set of products of electronic, electron spin, and vibrational functions.>>>

2002-2003

CH₂OH

In order to describe correctly the complicated nature of the nuclear motion in CH₂OH a dynamic model of CH₂OH was developed.  The strong structural flexibility due to the out-of-plane motions and the appreciable anharmonicity along some in-plane vibrational modes were taken into consideration. >>>

HCO

The HCO and COH formyl radical species were studied by the coupled cluster electron correlation technique and using the augmented correlation consistent polarized core-valence basis sets of quadruple-z quality.  >>>

1996-2001

Non-rigid models

For nonrigid M_kXY_n (k>=1) molecules, a model is constructed that describes the motion of k M nuclei relative to the quasirigid XY_n fragment taking into account 3*k degrees of freedom. The parameters of the potential and kinetic terms of the model Hamiltonian are determined from results of ab initio calculations of the properties of a molecule and its fragments. >>>

MReO₄

The equilibrium geometric and spectroscopic parameters of the MReO₄ molecules (M = Li, Na, K) are calculated by the configuration interaction CI method. >>>

M₂XO₄

The equilibrium geometries, isomerization energies, force fields, vibration frequencies, and band intensities in the infrared spectra of the M₂XO₄ molecules (M = Li, Na, K; X = S, Se, Te, Cr, Mo, W) were calculated. >>>

XO₃^2-, XO₄^2-

Structure and vibrational spectra of XO₂ molecules and XO₃^2- ions (X = S, Se and Te) were calculated with the Hartree-Fock and configuration interaction methods and also with perturbation theory (MP2). >>>

M₂XO₃

Equilibrium geometry, force constants, vibrational frequencies, and infrared intensities of the M₂XO₃ (M = Li, Na, and K and X = S, Se, and Te) molecules are calculated. >>>