Электронная библиотека (репозиторий) Томского государственного университета

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Source: Surface science. 2018. Vol. 678. P. 99-105
Type: статьи в журналах
Date: 2018
Description: We present the density functional calculation results for K adsorption on Pt(111) in a (√3 × √3)R30° structure. The site preference, surface relaxation, work function, and electron structure of the sy ... More
Source: 2D Materials. 2018. Vol. 5, № 3. P. 035029 (1-10)
Type: статьи в журналах
Date: 2018
Description: A combined scanning tunneling microscopy, angle- and spin-resolved photoemission spectroscopy and density functional theory study of graphene on Ir(1 1 1) intercalated with a well-ordered, full Pb mon ... More
Source: Chemical physics letters. 2016. Vol. 661. P. 48-52
Type: статьи в журналах
Date: 2016
Description: Two recently synthesized copper(II) complexes with spacer-armed bispicolylamidrazone ligands have been theoretically studied at the density functional theory (DFT) level accounting for empirical dispe ... More
Source: Chemical physics letters. 2016. Vol. 665. P. 111-116
Type: статьи в журналах
Date: 2016
Description: In the present paper we describe the first synthesis and evaluation of a novel Mn (II) complex (DTPA-PPDA Mn (II)) which contains a C-15 fatty acid moiety that has high affinity to the heart muscle. T ... More
Source: Письма в журнал экспериментальной и технической физики. 2016. Т. 103, вып. 7. С. 533-538
Type: статьи в журналах
Date: 2016
Description: С использованием формализма теории функционала плотности проведены расчеты равновесных длин и энергии связи, частот колебаний, ширины ИОМО-ЬИМО-щели, энергии магнитной анизотропии для однокомпонентных ... More
Source: Materials science forum. 2015. Vol. 821/823. P. 363-366
Type: статьи в журналах
Date: 2015
Description: The absolute surface energies of three major low index surfaces of cubic silicon carbide (3C-SiC) are determined by first-principles density functional theory calculations. Calculations show that amon ... More
Source: IOP Conference Series: Materials Science and Engineering. 2015. Vol. 77. P. 012004 (1-5)
Type: статьи в журналах
Date: 2015
Description: Atomic and electronic structures for a number of InP and GaP (001) surface geometries were studied within the density functional theory (DFT) in order to reexamine the energy stability of surface reco ... More
Source: The Journal of Physical Chemistry A. 2015. Vol. 119, № 10. P. 1948-1956
Type: статьи в журналах
Date: 2015
Description: Absorption and fluorescence spectra of the chromene 3 and chromene 13 dyes are studied experimentally and by density functional theory (DFT) including vibronic structure analysis. Vertical electronic ... More
Source: Russian chemical bulletin. 2015. Vol. 64, № 3. P. 499-510
Type: статьи в журналах
Date: 2015
Description: Synthetic, structural, and thermodynamic aspects of the recently discovered new reaction, donor-acceptor coordination of anions (A–) by chalcogen atoms (E) of 1,2,5-chalcogenadiazoles, are considered. ... More
Source: Philosophical magazine. 2015. Vol. 95, № 23. P. 2553-2570
Type: статьи в журналах
Date: 2015
Description: The Fe3Al alloy with D03 structure exhibits large recoverable strains due to reversible slips. Tension and compression experiments were conducted on single crystals of Fe3Al, and the onset of slip in ... More
Source: Journal of physics: Condensed matter. 2014. Vol. 26. P. 352001 (1-7)
Type: статьи в журналах
Date: 2014
Source: Physical Review B. 2014. Vol. 90. P. 045432-1-045432-6
Type: статьи в журналах
Date: 2014
Source: Journal of Electron Spectroscopy and Related Phenomena. 2014. Vol. 195. P. 278-284
Type: статьи в журналах
Date: 2014
Source: Physical chemistry chemical physics. 2014. Vol. 16. P. 7159-7172
Type: статьи в журналах
Date: 2014
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