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Страница 7 из 7250

Calculation of the band structure and density of localized states of materials of the quasi-binary system Zn₃As₂- Mn₃As₂

Zakhvalinskii, V. S., Nikulicheva, T. B., Pilyuk, E. A., Kubankin, A. S., Morocho, A. A.

the framework of the density functional theory (DFT) and DFT + U method. The calculations based on first

Diastereomeric dinickel(ii) complexes with non-innocent bis(octaazamacrocyclic) ligands: isomerization, spectroelectrochemistry, DFT calculations and use in catalytic oxidation of cyclohexane

Dobrov A., Darvasiová D., Zalibera M., Bučinský L., Jelemenská I., Rapta P., Shova S., Dumitrescu D.G., Andrade M.A., Martins L.M.D.R.S., Pombeiro A.J.L., Arion V.B.

species were studied by UV-vis-NIR-spectroelectrochemistry (SEC) and DFT calculations indicating the redox

Use of ELVIS II platform for random process modelling and analysis of its probability density function

Maslennikova Y., Nugmanov I.

© Published under licence by IOP Publishing Ltd.The problem of probability density function

Crystallization of racemic 4-arylsulfonyl-2(5H)-furanones: Reproducibility of homochiral associates, conditions for the spontaneous resolution of enantiomers and the formation of racemic compounds, the role of intermolecular interactions

Lodochnikova O., Voronina Y., Latypova L., Krivolapov D., Kurbangalieva A., Litvinov I.

of the electron density distribution performed by quantum chemical calculations using density functional theory

Molecular, crystal, and electronic structure of the cobalt(II) complex with 10-(2-benzothiazolylazo)-9-phenanthrol

Linko R.V., Sokol V.I., Polyanskaya N.A., Ryabov M.A., Strashnov P.V., Davydov V.V., Sergienko V.S.

. The molecular and electronic structures of the compounds HL, L, and CoL 2 are studied at the density functional

The unique hybrid precipitate in a peak-aged Al-Cu-Mg-Ag alloy

Gazizov, M. R., Boev, A. O., Marioara, C. D., Andersen, S. J., Kaibyshev, R. O.

- thorhombic and hexagonal structural fragments. Density functional theory calculations suggest

Structural changes in the series of boron-carbon mixed clusters C xB10-x-(x = 3-10) upon substitution of boron by carbon

Popov I.A., Popov V.F., Bozhenko K.V., Černušák I., Boldyrev A.I.

at the hybrid density functional B3LYP/6-311+G(d) level of theory along with the single point coupled

Developing Evidentiary Foundation Based on Assessment of Forensic Results

Smirnova S.A., Bebeshko G.I., Omel’yanyuk G.G., Usov A.I., Khaziev S.N.

probability density functions (pdfs). It is shown that accounting for the variability of the compared samples

Quantum chemical investigation on the reaction mechanism of tertiary phosphines with unsaturated carboxylic acids: An insight into kinetic data

Salin A., Aminova R., Galkin V.

with unsaturated carboxylic acids have been calculated at the B3LYP level of theory using the 6-31+G(d,p) basis set

Optical Charge Transfer Transitions in Supramolecular Fullerene and Porphyrin Compounds in the Crystalline State

Kuzubov, A. A., Krasnov, P. O., Kholtobina, A. S., Kovaleva, E. A., Kuzubova, M. V.

- methyl 70 PP·2C ·2 toluene. The geometry is optimized using the PBE functional and the Grimme DFT-D2

Страница 7 из 7250