Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory, Quantum Theory of Atoms in Molecules, and Electron Localization Function [PDF]
Molecules, 2019 Muhammad Bhatti +2 more
exaly +2 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 [PDF]
Molecules, 2018 Satoko Hayashi +2 more
exaly +2 more sources
Electron Density Geometry and the Quantum Theory of Atoms in Molecules [PDF]
The Journal of Physical Chemistry A, 2021 A novel form of charge density analysis, that of isosurface curvature redistribution, is formulated and applied to the toy problem of carbonyl oxygen activation in formaldehyde. The isosurface representation of the electron charge density allows us to incorporate the rigorous geometric constraints of closed surfaces towards the analysis and chemical ...
Timothy R. Wilson +2 more
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Quantum theory of atoms in molecules in condensed charge density space [PDF]
Canadian Journal of Chemistry, 2019 By leveraging the fundamental doctrine of the quantum theory of atoms in molecules — the partitioning of the electron charge density (ρ) into regions bounded by surfaces of zero flux — we map the gradient field of ρ onto a two-dimensional space called the gradient bundle condensed charge density ([Formula: see text]).
Wilson, Timothy R, Eberhart, Mark E
openaire +2 more sources
Relativistic (SR‐ZORA) quantum theory of atoms in molecules properties
Journal of Computational Chemistry, 2016 The Quantum Theory of Atoms in Molecules (QTAIM) is used to elucidate the effects of relativity on chemical systems. To do this, molecules are studied using density‐functional theory at both the nonrelativistic level and using the scalar relativistic zeroth‐order regular approximation.
James S. M. Anderson +3 more
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Anomeric Effect in Halogenated Methanols: A Quantum Theory of Atoms in Molecules Study
The Journal of Physical Chemistry A, 2013 The quantum theory of atoms in molecules (QTAIM) has been used to analyze the gauche conformational preference of fluoromethanol and chloromethanol. The analysis of the total atomic population and localization and delocalization indices show trends that are not in line with the hyperconjugative explanation.
Ferro Costas, David +2 more
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The strength of actinide–element bonds from the quantum theory of atoms-in-molecules
Dalton Transactions, 2015 Excellent correlation is found between standard QTAIM metrics and An–N bond lengths, and with N–N bond lengths and vibrational frequencies, but much poorer correlations exist with An–N and An–O interaction energies. Superior correlations are found between interaction energies and the change in the QTAIM charge on compound formation.
Huang, Qian-Rui +2 more
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A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties [PDF]
Computational and Theoretical Chemistry, 2015 Abstract We examine the dependence of atomic properties derived from the Quantum Theory of Atoms in Molecules and the Hirshfeld-I method on the existence of (quasi-)degenerate states. As atomic charges are mostly used to quickly assess chemical reactivity using the molecular electrostatic potential, we computed the correct zeroth order density ...
Bultinck, Patrick +2 more
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Decomposition of Møller–Plesset Energies within the Quantum Theory of Atoms-in-Molecules
The Journal of Physical Chemistry A, 2018 We discuss two main approaches to decompose the Møller-Plesset perturbation theory molecular energies into atomic contributions within the interacting quantum atoms (IQA) formalism, as implemented in the programs Morphy and AIMAll. For this purpose, the so-called intraatomic energies (also known as self-energies) of a representative set of 55 small ...
Vincent Tognetti +4 more
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Charge Density Analysis of Actinide Compounds from the Quantum Theory of Atoms in Molecules and Crystals. [PDF]
J Phys Chem Lett, 2021 Cossard A +4 more
europepmc +1 more source