Results 51 to 60 of about 5,247 (193)
Heliyon, 2020 In this paper, an experimental study of (E)-3-(2,6-dichlorophenyl)-acrylamide and its associated dimer were analysed with molecular docking, DFT and QTAIM approach.
Akhilesh Kumar Shukla +2 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
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Computational data of molybdenum disulfide/graphene bilayer heterojunction under strain
Data in Brief, 2022 The data presented in this paper refer to the research article “Dry and Hydrated Defective Molybdenum Disulfide/Graphene Bilayer Heterojunction Under Strain for Hydrogen Evolution from Water Splitting: A First-principle Study”.
Nicholas Dimakis +3 more
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Heliyon, 2020 The presence of internal rotation in sigma bonds is essential for conformational analysis of organic molecules and its understanding is of great relevance in chemistry, as well as in several other areas.
Daniel Rodrigues Lima +4 more
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Fluorination Effects in XPhos Gold(I) Fluorothiolates
Inorganics, 2021 Gold phosphine derivatives such as thiolates have been recently proposed as catalysts or catalyst precursors. The relevance of the supramolecular environment on the fine-tuning of the catalytical activity on these compounds incentivizes the use of tools ...
Guillermo Moreno-Alcántar +6 more
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Roots of Acetate-Vanadium Linkage Isomerism: A QTAIM Study [PDF]
Inorganic Chemistry, 2016 The possibility of linkage isomerism in a number of vanadium(IV) and vanadium(V) complexes with acetate was surveyed using Density Functional Theory (DFT) and Bader's Quantum Theory of Atoms in Molecules (QTAIM). The results show that vanadium-acetate linkages may be classified as bidentate symmetrical, bidentate asymmetrical, or monodentate, the ...
Filipe, Teixeira +4 more
openaire +2 more sources
Molecules, 2019 Intramolecular hydrogen bond (IMHB) interactions have attracted considerable attention due to their central role in molecular structure, chemical reactivity, and interactions of biologically active molecules.
Maximiliano Martínez-Cifuentes +4 more
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Data in Brief, 2022 Theoretical understanding of dimethylsulfoxide (DMSO) liquid depends on the understanding of the DMSO clusters. In this work, we provide the structures and the energetics of the DMSO clusters.
Alhadji Malloum, Jeanet Conradie
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Química Nova, 2016 The nature of the metal-ligand interactions, in the [Ti(CO)6]2-, [V(CO)6]-, [Cr(CO)6], [Mn(CO)6]+, [Fe(CO)6]2+ and [Co(CO)6]3+ complexes has been studied by means of topological analyses of the electron charge density, using the Quantum Theory of Atoms ...
Gabriel J. Buralli +2 more
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QTAIM and ETS-NOCV Analyses of Intramolecular CH···HC Interactions in Metal Complexes
, 2016 The topological analysis, based on the quantum theory of atoms in molecules (QTAIM) of Bader and the ETS-NOCV charge and energy decomposition method have been used to characterize coordination bonds, chelating rings, and additional intramolecular ...
Krishna K. Govender (2145934) +3 more
core +1 more source