V. Yu. Buz’ko

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.

17O NMR study of the solvation state of Gd3+ ions in N,N-dimethylformamide

The solvation state of Gd3+ ions in N,N-dimethylformamide over the temperature range 223–413 K was investigated by the 17O NMR method.

Solvation microdynamics of the Gd(3+) ion in 4-methyl-N-butylpyridinium tetrafluoroborate as probed by 19F NMR and EPR

The solvation dynamics of the Gd(3+) ion in the ionic liquid 4-methyl-N-butylpyridinium tetrafluoroborate was studied by 19F NMR and EPR.

The Physicochemical Characteristics of Heteroassociates in the N,N-Dimethylformamide-Water System

The data on proton magnetic spin-spin relaxation, refractometry, acoustic spectroscopy, densimetry, and excess enthalpy of mixing of the N,N-dimethylformamide-water system are reviewed. The molar volumes, molar refractions, electronic polarizabilities, and isothermal compressibilities of heteroassociates formed in the N,N-dimethylformamide-water binary system were calculated.

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.

Molecular simulation of langmuir monolayer formation by Gd(III) stearate complexes

Clusters simulating the formation of Gd(III) stearate complex monolayers on the surface of an aqueous phase are studied by means of molecular mechanics. From a comparison of the calculated and experimental data, it concluded that Langmuir monolayers are produced by Gd(III) aqua complexes with one and two stearate anions.