Results 21 to 30 of about 41,596 (260)
Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach
مجلة بغداد للعلوم, 2023 The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are analyzed using the density functional theory (DFT).
Manal Abed Mohammed
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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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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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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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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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The quantum vibes of atoms and ichthyosaurs [PDF]
Muzikologija, 2018 The quantum mechanical description of microscopic phenomena treats minuscule particles as waves and explains why atoms and molecules absorb and emit radiation at particular frequencies.
Mølmer Klaus
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The nature of halogen bonding: insights from interacting quantum atoms and source function studies
IUCrJA detailed study of the X...N (X = I, Br) halogen bonds in complexes formed by an extended set of substituted pyridines with D—X molecules (D = X, CN) is reported here.
Arianna Pisati +3 more
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STERIC EFFECT IN DIFLUORINEALCANE MOLECULES
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2019 Fifteen conformers of the CHF2 – (CH2)6 – CH3 molecule were found. Within a «quantum theory of atoms in molecules», their equilibrium geometry, total energies and the electron structure were studied.
A.V. Kotomkin +3 more
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Crystals, 2021 This manuscript reports the synthesis and X-ray characterization of two octahydro-1H-4,6-epoxycyclopenta[c]pyridin-1-one derivatives that contain the four most abundant halogen atoms (Ha) in the structure with the aim of studying the formation of Ha···Ha
Dmitriy F. Mertsalov +6 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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