Results 21 to 30 of about 43,553 (307)
Quantum theory of atoms in molecules in condensed charge density space [PDF]
Canadian Journal of Chemistry, 2019 By leveraging the fundamental doctrine of the quantum theory of atoms in molecules — the partitioning of the electron charge density (ρ) into regions bounded by surfaces of zero flux — we map the gradient field of ρ onto a two-dimensional space called the gradient bundle condensed charge density ([Formula: see text]).
Wilson, Timothy R, Eberhart, Mark E
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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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Explicit large nuclear charge limit of electronic ground states for Li, Be, B, C, N, O, F, Ne and basic aspects of the periodic table [PDF]
, 2009 This paper is concerned with the Schrödinger equation for atoms and ions with $N=1$ to 10 electrons. In the asymptotic limit of large nuclear charge $Z$, we determine explicitly the low-lying energy levels and eigenstates.
Goddard, BD +5 more
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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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