Results 41 to 50 of about 203,361 (319)
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
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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
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Tetrel Interactions from an Interacting Quantum Atoms Perspective
Molecules, 2019 Tetrel bonds, the purportedly non-covalent interaction between a molecule that contains an atom of group 14 and an anion or (more generally) an atom or molecule with lone electron pairs, are under intense scrutiny. In this work, we perform an interacting
José Luis Casals-Sainz +3 more
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Relativistic (SR‐ZORA) quantum theory of atoms in molecules properties
Journal of Computational Chemistry, 2016 The Quantum Theory of Atoms in Molecules (QTAIM) is used to elucidate the effects of relativity on chemical systems. To do this, molecules are studied using density‐functional theory at both the nonrelativistic level and using the scalar relativistic zeroth‐order regular approximation.
James S. M. Anderson +3 more
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Non-conventional interactions of N3 inhibitor with the main protease of SARS-CoV and SARS-CoV-2
Computational and Structural Biotechnology Journal, 2021 The extensive spread of COVID-19 in every continent shows that SARS-CoV-2 virus has a higher transmission rate than SARS-CoV virus which emerged in 2002. This results in a global pandemic that is difficult to control.
Ponciano García-Gutiérrez +5 more
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String order in dipole-blockaded quantum liquids [PDF]
, 2014 We study the quantum melting of quasi-one-dimensional lattice models in which the dominant energy scale is given by a repulsive dipolar interaction. By constructing an effective low-energy theory, we show that the melting of crystalline phases can occur ...
Weimer, Hendrik
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Heterocyclic Communications, 2021 In the present research, we focus on the energetics and electronic aspects of enhanced reactivity in the regioselective bioorthogonal 1,3-dipolar cycloaddition reaction of various substituted cyclooctynes with methyl azide, applying quantum chemistry ...
Hosseinnejad Tayebeh +1 more
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Optimal control of photoelectron emission by realistic waveforms [PDF]
, 2016 Recent experimental techniques in multicolor waveform synthesis allow the temporal shaping of strong femtosecond laser pulses with applications in the control of quantum mechanical processes in atoms, molecules, and nanostructures.
Ciappina, Marcelo F. +2 more
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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
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Crystals, 2018 X-ray crystallographic and theoretical charge-density data for a series of compounds—[(Co(Ts3tren))M(Co(Ts3tren))], (M = Mg, Ca, Sr and Ba)—were examined.
John Bacsa +4 more
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