Results 71 to 80 of about 6,329 (206)
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
doaj +1 more source
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
doaj +1 more source
QTAIM and the Interactive Conception of Chemical Bonding [PDF]
, 2018 Quantum physics is the foundation for chemistry, but the concept of chemical bonding is not easily reconciled with quantum mechanical models of molecular systems. The quantum theory of atoms in molecules (QTAIM), developed by Richard F.W.
Esser, Stephen
core
On the Dynamics of Noncovalent Interactions Modulating Passive Diffusion of Cisplatin Across a Human Breast Cancer Cell Membrane: An amIGM + GLED View [PDF]
ChempluschemA combined amIGM/GLED framework based on classical MD simulations at finite‐temperature conditions is proposed to investigate the passive permeation of cisplatin anticancer drug across a breast cancer model membrane. Dynamic real‐space analysis of nanosolvation reveals how noncovalent interaction patterns evolve from bulk water to the membrane free ...
Zazza C +5 more
europepmc +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
doaj +1 more source
QTAIM and stress tensor bond-path framework sets for the ground and excited states of fulvene
, 2018 We present, for the ground and first excited states of fulvene, the complete 3-D bond-path framework set B = {(p0,p1), (q0,q1), (r0,r1)} from the quantum theory of atoms in molecules (QTAIM) and B??H = {(p??H0,p??H1), (q??H0,q??H1), (r0,r1)} and B ...
Xu, Tianlv +4 more
core +1 more source
Open ChemistryIn this study, graphene oxide/zinc oxide (GO/ZnO) nanocomposite was synthesized for the removal of Nd(III) ions from aqueous solutions. GO was prepared using a modified Tour method, while ZnO nanoparticles were synthesized via the hydrothermal method ...
Yusan Sabriye +7 more
doaj +1 more source
On the Physical Nature of Halogen Bonds: A QTAIM Study
, 2016 In this article, we report a detailed study on halogen bonds in complexes of CHCBr, CHCCl, CH2CHBr, FBr, FCl, and ClBr with a set of Lewis bases (NH3, OH2, SH2, OCH2, OH–, Br–).
Laurent Joubert (1596598) +2 more
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Chirality reversal with the carrier-envelope phase: A next generation QTAIM interpretation [PDF]
Simulated circularly-polarized 10 fs laser pulses that induce a mixture of excited states are applied to ethane. Additionally, the carrier-envelope phase (CEP) angle ϕ, that quantifies the relationship between the time-varying direction of electric (E ...
Xu, Tianlv +12 more
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Исследование электронного строения свободных радикалов в рамках QTAIM. 1-алкен-2-илы [PDF]
, 2015 Методом DFT B3LYP/6-311++G(3df,3pd) найдено равновесное строение и в рамках «квантовой теории атомов в молекуле» (QTAIM) изучено распределение электронной плотности свободных радикалов вида CH3(CH2)nC ...
Орлов, Ю.Д. +3 more
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