Results 1 to 10 of about 2,403 (150)
Comparing Homodimer and Homotrimer Noncovalent Complexes Involving Coinage Metals: A Theoretical Perspective. [PDF]
ChemphyschemIn this study, the ability of M2 clusters (M = Cu, Ag, and Au) to form noncovalent homodimers/homotrimers has been evaluated at the RI‐PBE0‐D4/def2‐TZVPD level of theory. The results have been complemented with QTAIM, NCIplot, and EDA analyses, which helped to shed light on the physical nature of these unconventional noncovalent contacts. In this study,
Burguera S, Bauzá A.
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Comparative study of armchair and zigzag graphene quantum dots as HIV-1 protease inhibitors [PDF]
Scientific ReportsIn this study, five distinct types of graphene quantum dots (GQDs) which included pristine graphene and three types of triangular cuts which had both armchair and zigzag ends and two types of hexagonal cuts which had both armchair and zigzag ends ...
Asmaa Ibrahim +2 more
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Mechanically Interlocked Molecules: A Supramolecular Computational Picture of Rotaxane‐Based Switches, Shuttles, and Tristable Devices in Solution [PDF]
ChemistryOpenThis contribution highlights a coherent series of recent computational studies devoted to the theoretical characterization of mechanically interlocked molecules (MIMs)—specifically [2]rotaxane molecular shuttles and switches—in organic solvents ...
Costantino Zazza
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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
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The two-component quantum theory of atoms in molecules (TC-QTAIM): tensor formulation and its implications [PDF]
Theoretical Chemistry Accounts, 2013 In this contribution, the tensor formulation of the two-component quantum theory of atoms in molecules is addressed in detail. The subsystem hypervirial and the regional atomic theorems are presented in their local forms enabling one to introduce the tensor formulation easily.
Mohammad Goli, Shant Shahbazian
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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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Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach
مجلة بغداد للعلوم, 2023 The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are analyzed using the density functional theory (DFT).
Manal Abed Mohammed
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Molecules, 2021 The intrinsic dynamic and static nature of noncovalent Br-∗-Br interactions in neutral polybromine clusters is elucidated for Br4–Br12, applying QTAIM dual-functional analysis (QTAIM-DFA).
Satoko Hayashi +3 more
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Results in Chemistry, 2021 Three 1,2,4-triazole derivatives have been synthesised from hydrazides and 2-(2-hydroxyphenyl)-4H-1,3-benzoaxin-4-one. With the aid of Conceptual Density Functional Theory (CDFT), Molecular Electrostatic Potential (MEP) and Quantum Theory of Atoms in ...
Louis-Charl C. Coetzee +4 more
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Molecules, 2021 The influence of nitrogen-containing surface groups (SGs) onto activated carbon (AC) over the adsorption of chlordecone (CLD) and β-hexachlorocyclohexane (β-HCH) was characterized by a molecular modelling study, considering pH (single protonated SGs) and
Kenia Melchor-Rodríguez +4 more
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