Results 21 to 30 of about 60,171 (287)
Electronic integral characteristics of groups in the fluoro-substituted of isobutan and neopentan [PDF]
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2018 Within a «quantum theory of atoms in molecules» (QTAIM) the equilibrium geometry and the electron structure of fluoro-substituted molecules (CH3)2−CH−CH(3-n)Fn and (CH3)3−C−CH(3-n)Fn, where 1 ≤ n ≤ 3, were studied.
A.V. Kotomkin +3 more
doaj +1 more source
Work functions of self-assembled monolayers on metal surfaces [PDF]
, 2006 Using first-principles calculations we show that the work function of noble metals can be decreased or increased by up to 2 eV upon the adsorption of self-assembled monolayers of organic molecules.
Geert Brocks +3 more
core +8 more sources
Effect of free valence on the electronic structure of n-alcohol radicals
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2023 The paper presents the results of a study of the effect of free valence (when a hydrogen atom is separated) on the electronic structure of n-alcohol radicals by the example of radicals of n-heptanol derivatives (C●H2-(CH2)6OH, CH3-C●H-(CH2)5OH, C2H5-C●H-(
V.V. Turovtsev +3 more
doaj +1 more source
Journal of Asian Ceramic Societies, 2020 Bromide (Br−) ion conductivity in the LaOBr-type solid was successfully improved by partial replacement of the La3+ ion sites in LaOBr with lower valent Zn2+ and Sr2+ ion. Here, Zn2+ ion having high electronegativity was introduced together with Sr2+ ion
Muhammad Radzi Iqbal Bin Misran +3 more
doaj +1 more source
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2023 Within the «quantum theory of atoms in molecules» the charge q and volume V of topological atoms A and atomic groups R of fluorinated molecules of ethanes C2HmFk, where 0 ≤ m, k ≤ 6 and m+k = 6 and propanes C3HmFk, where 0 ≤ m, k ≤ 8, m+k = 8, has been
A.V. Kotomkin, Yu.D. Orlov
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ELECTRON PARAMETERS OF THE STRUCTURAL ISOMERS OF k,k DIFLUOROOCTANE
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2020 The investigation of the electronic structure of the 6,6 difluorine undecane (6,6 — F2C11H22 ) and structural isomers of k,k - difluorine octane molecules ( k,k — F2C8H16 , 1 ≤ k ≤ 8 where k is a position of the fluorine atoms in alkyl chain) has been ...
A.V. Kotomkin +3 more
doaj +1 more source
High Voltage, 2016 Cold atmospheric-pressure He + N(2) and He + O(2) plasmas are chosen as the representatives for electropositive and electronegative plasmas, of which the discharge characteristics are studied and then compared to each other by fluid models.
Ding Xin Liu +5 more
doaj +1 more source
Journal of Advanced Dielectrics, 2022 Solid solutions (SS) of 3- and 4-component systems based on lead titanate-zirconate were prepared by the method of solid-phase reactions and uniaxial hot pressing. The dependences of the relative permittivity of polarized samples on the electronegativity
Andryushin Konstantin +7 more
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Chemical bond and structure of substance – didactic aspects [PDF]
Journal of Social Sciences, 2020 This paper is a didactic project to teach the topic "Chemical bond and structure of substance – didactic aspects", that aims to help students understand the most important notions, laws and theories. In the process of mastering the material of the topic,
HARITONOV, Svetlana +3 more
doaj +1 more source
Theoretical and experimental study of a new thiosulfonate derivative: Methyl trifluoromethanethiosulfonate, CF3SO2SCH3. Conformational transferability in CX3SO2S-R compounds [PDF]
, 2017 Methyl trifluoromethanethiosulfonate, CF3SO2SCH3, was synthesized and characterized by 13C NMR, 19F NMR, and vibrational spectroscopy. This structural study was supported by MP2 and DFT (B3LYP and MPW1PW91) calculations, which revealed a strong ...
Ben Altabef, Aída +5 more
core +1 more source