Quantum theory of atoms-in-molecules qtaim

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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.
Shant Shahbazian, Mohammad Goli
exaly +4 more sources

Comparative study of armchair and zigzag graphene quantum dots as HIV-1 protease inhibitors [PDF]

Scientific Reports
In 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, Hanan Elhaes, Medhat A. Ibrahim +2 more
doaj +2 more sources

Mechanically Interlocked Molecules: A Supramolecular Computational Picture of Rotaxane‐Based Switches, Shuttles, and Tristable Devices in Solution [PDF]

ChemistryOpen
This 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
doaj +2 more sources

High-throughput quantum theory of atoms in molecules (QTAIM) for geometric deep learning of molecular and reaction properties†

Digital Discovery
QTAIM coupled to graph neural networks can improve model performance and generalizability.
Anastassia N. Alexandrova, Santiago Vargas, Winston Gee +2 more
exaly +3 more sources

Behavior of the E–E’ Bonds (E, E’ = S and Se) in Glutathione Disulfide and Derivatives Elucidated by Quantum Chemical Calculations with the Quantum Theory of Atoms-in-Molecules Approach

Molecules, 2018
The nature of the E–E’ bonds (E, E’ = S and Se) in glutathione disulfide (1) and derivatives 2–3, respectively, was elucidated by applying quantum theory of atoms-in-molecules (QTAIM) dual functional analysis (QTAIM-DFA), to clarify the basic ...
Satoko Hayashi, Yutaka Tsubomoto, Waro Nakanishi +2 more
doaj +3 more sources

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 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
doaj +1 more source

Intrinsic Dynamic and Static Nature of Halogen Bonding in Neutral Polybromine Clusters, with the Structural Feature Elucidated by QTAIM Dual-Functional Analysis and MO Calculations

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
doaj +1 more source

Synthesis, characterisation and DFT studies of [3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl](phenyl)methanone derivatives

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
doaj +1 more source

Role of Basic Surface Groups of Activated Carbon in Chlordecone and β-Hexachlorocyclohexane Adsorption: A Molecular Modelling Study

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
doaj +1 more source

qtaim
dft
quantum theory of atoms in molecules

halogen bonding
quantum theory of atoms in molecules qtaim
hydrogen bonding

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ab initio calculations
crystal structure