Results 11 to 20 of about 41,596 (260)
Pharmaceuticals, 2022 The interaction of the thumb site II of the NS5B protein of hepatitis C virus and a pair of drug candidates was studied using a topological energy decomposition method called interacting quantum atoms (IQA). The atomic energies were then processed by the
César A. Zapata-Acevedo +1 more
doaj +1 more source
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
doaj +1 more source
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
doaj +1 more source
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
doaj +1 more source
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
doaj +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
doaj +1 more source
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
doaj +1 more source
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
doaj +1 more source
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
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
openaire +2 more sources