Kh. B. Kushkhov

DFT study of the structure and stability of Pu(III) and Pu(IV) chloro complexes

The structural characteristics and energies of PuCln(3 − n)+ and PuCln(4 − n)+ complexes (n = 2–8) have been studied by the density functional theory (DFT) method in the SVWN5 local functional approximation.

Structure of solvates of Y3+ ion in yttrium trifluoride-alkali metal fluoride melts at 1300 K according to molecular dynamic modeling

Structural features of the solvation of Y(III) ion in LiF, NaF, KF, and CsF model melts at 1300 K were studied by means of molecular dynamics modeling.

Magnetic relaxation efficiency of gadolinium(III) and holmium(III) in 1-N-butyl-3-methylimidazolium chloride as probed by 35Cl/37Cl NMR

The magnetic relaxation efficiency of gadolilnium(III) and holmium(III) ions in 1-N-butyl-3-methylimidazolium chloride was investigated by the 35Cl/37Cl NMR method over the temperature range of 298–393 K.

Ab initio study of the structure and stability of ThFn(4−n)+ complexes (n = 1–8)

The structural and energetic characteristics of ThFn(4−n)+ (n = 1–8) complexes have been calculated by the ab initio RHF and MP2 methods.

Solvation and microdynamics of uranium(IV) in 2LiF-BeF2 melts according to molecular dynamics calculations

The structural features of solvation and diffusion characteristics of U(IV) ion in model 2LiF-BeF2 melts (Flibe) at 750–1600 K have been studied by the molecular dynamics simulation method. The diffusion activation energy of U(IV) ion in the 2LiF-BeF2 melt has been calculated.

Molecular dynamics studies on yttrium(III) ion diffusion in a cesium chloride melt

Molecular dynamics modeling was used to study diffusion parameters of yttrium(III) ions in cesium chloride melt at the temperature range 900–1200 K.

Quantum chemical study of cerium-subgroup LnF 6 3− complexes

Structural, energetic, and electronic properties of LnF63− (Ln = Ce-Gd) complexes have been calculated using density functional theory in the local-density approximation.

Density functional theory study of UO 2 2+ solvation in 1-butyl-3-methylimidazolium chloride

Structural characteristics and energies of [UO2Cl4(BMIm)n](n–2)+ (n = 1-4) solvation complexes have been studied by the density functional theory (DFT) method in the SVWN5 local functional approximation.

Solvation of Th(IV) ions in LiCl melts at different temperatures, according to data from molecular dynamics simulations

Molecular dynamics simulations are used to study structural features of the solvation of Th(IV) ions in model melts of LiCl in the temperature range of 950–1500 K.

Solvation and microdynamics of La(III) in molten 80LiF-20CaF2 at 1100 K according to molecular dynamics and Monte Carlo calculations

The structural features of solvation and diffusion of La(III) ion in model molten 80LiF-20CaF2 salts at 1100 K were studied by molecular dynamics and Monte Carlo simulations.