Results 11 to 20 of about 43,553 (307)
Decomposition of Møller–Plesset Energies within the Quantum Theory of Atoms-in-Molecules
The Journal of Physical Chemistry A, 2018 We discuss two main approaches to decompose the Møller-Plesset perturbation theory molecular energies into atomic contributions within the interacting quantum atoms (IQA) formalism, as implemented in the programs Morphy and AIMAll. For this purpose, the so-called intraatomic energies (also known as self-energies) of a representative set of 55 small ...
Vincent Tognetti +4 more
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Ibuprofen and Paracetamol when They Meet: Quantum Theory of Atoms in Molecules Perspective
Cumhuriyet Science Journal, 2023 Ibuprofen (IBP) and paracetamol (PCM) are widely used and prescribed two drugs for particularly their effects in reducing pain and fever. For enhanced pain relief, combinations of IBP and PCM are considered another option rather than taken each drug ...
Cemal Parlak +3 more
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Atomic Charges and Chemical Bonding in Y-Ga Compounds
Crystals, 2018 A negative deviation from Vegard rule for the average atomic volume versus yttrium content was found from experimental crystallographic information about the binary compounds of yttrium with gallium.
Yuri Grin +3 more
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O centenário da Teoria de Bohr
Química Nova, 2013 The year 2013 marks the centennial of that wondrous year in which Niels Bohr proposed a novel theory about the constitution of atoms and small molecules after which the way we regard atoms and their behaviour began to be drastically altered. Bohr drew on
João Pedro Braga +1 more
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Molecules, 2022 The explanation of the anomeric effect in terms of underlying quantum properties is still controversial almost 70 years after its introduction. Here, we use a method called Relative Energy Gradient (REG), which is able to compute chemical insight with a ...
Danish Khan +2 more
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Historical Magic in Old Quantum Theory? [PDF]
, 2010 Two successes of old quantum theory are particularly notable: Bohr’s prediction of the spectral lines of ionised helium, and Sommerfeld’s prediction of the fine-structure of the hydrogen spectral lines.
Vickers, P +2 more
core +1 more source
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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Molecules, 2023 The dynamic and static nature of the XH-∗-π and YX-∗-π (X = F, Cl, Br, and I; Y = X and F) interactions in the distorted π-system of corannulene (π(C20H10)) is elucidated with a QTAIM dual functional analysis (QTAIM-DFA), where asterisks emphasize the ...
Satoko Hayashi +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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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