QTAIM Based Computational Assessment of Cleavage Prone Bonds in Highly Hazardous Pesticides [PDF]
ToxicsHighly Hazardous Pesticides (HHPs) pose severe risks to human health and the environment, making it essential to understand their molecular stability and degradation pathways. In this study, the Quantum Theory of Atoms in Molecules (QTAIM) was applied to
Andrés Aracena +3 more
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DFT/QTAIM analysis of favipiravir adsorption on pristine and silicon doped C20 fullerenes [PDF]
Main Group Metal Chemistry, 2019 Fullerenes have received attentions due to their versatile properties. Molecular structures and electronic properties namely binding energy, band gap, electrophilicity index and molecular topological analysis were studied for undoped and silicon doped ...
Alver Özgür +3 more
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Lewis Acid Properties of Tetrel Tetrafluorides—The Coincidence of the σ-Hole Concept with the QTAIM Approach [PDF]
Crystals, 2017 Tetrel bond is analysed for a series of ZF4 (Z = C, Si, Ge) complexes with one and two NH3 or AsH3 ligands. The MP2/aug-cc-pVTZ calculations were performed and supported by results of the Quantum Theory of “Atoms in Molecules” (QTAIM) and the Natural ...
Sławomir J. Grabowski
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Multicenter (FX)n/NH3 Halogen Bonds (X = Cl, Br and n = 1–5). QTAIM Descriptors of the Strength of the X∙∙∙N Interaction [PDF]
Molecules, 2017 In the present work an in depth deep electronic study of multicenter XBs (FX)n/NH3 (X = Cl, Br and n = 1–5) is conducted. The ways in which X∙∙∙X lateral contacts affect the electrostatic or covalent nature of the X∙∙∙N interactions are explored at the ...
Gabriel J. Buralli +4 more
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Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon–Carbon Bonds [PDF]
MoleculesChemical bonds among carbon atoms are central to chemistry. A general working principle regarding these interactions is that these contacts become stronger as the carbon atoms become closer to each other. Nevertheless, there are long, yet strong single C–
Antonio Bonesana-Espinoza +4 more
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Theoretical insights of 2D carbon nitride (C3N) as a highly selective sensor for volatile analytes [PDF]
Scientific ReportsIn order to protect living organisms and environment, the detection of highly volatile pollutants has drawn significant attention in today’s globe. C3N, a 2D crystalline semiconductor material with exciting electronic and physiochemical characteristics ...
Tayyabah Azam +4 more
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DFT and QTAIM insights into C<sub>20</sub> fullerene derivatives as advanced sensors for phencyclidine drug detection in clinical settings. [PDF]
Sci RepAlamri A, Alafnan A.
europepmc +3 more sources
The impact of spiritual leadership on the decision-making process in the Kuwaiti ministries [PDF]
Management Science Letters, 2022 This study investigates the impact of spiritual leadership on the decision-making process in Kuwaiti ministries. Also, this study adopted a quantitative analytical, and descriptive approach.
Mubarak Motlaq Qtaim Almutairi +1 more
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Synthesis and topology analysis of chloridotriphenyl(triphenyl phosphate-κO)tin(IV)
Acta Crystallographica Section E: Crystallographic Communications, 2023 The title SnIV complex, [Sn(C6H5)3Cl(C18H15O4P)], is a formal adduct between triphenyl phosphate (PhO)3P=O and the stannane derivative chloridotriphenyltin, SnPh3Cl.
Serigne Fallou Pouye +7 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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