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 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 +2 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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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 Wilson +2 more
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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 Adsorption of Li and Na on pristine and defective graphene and graphene oxide (GO) is studied using density functional theory (DFT) structural and electronic calculations, quantum theory of atoms in molecules (QTAIM), and electron localization function ...
Nicholas Dimakis +5 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]).
Timothy R. Wilson, M.E. Eberhart
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Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules
The Journal of Physical Chemistry A, 2011 The generalization to arbitrary molecular geometries of the energetic partitioning provided by the atomic virial theorem of the quantum theory of atoms in molecules (QTAIM) leads to an exact and chemically intuitive energy partitioning scheme, the interacting quantum atoms (IQA) approach, that depends on the availability of second-order reduced density
Marco A. García‐Revilla +3 more
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The strength of actinide–element bonds from the quantum theory of atoms-in-molecules
Dalton Transactions, 2014 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.
Qian‐Rui Huang +2 more
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Noncovariant gauge fixing in the quantum Dirac field theory of atoms and molecules [PDF]
, 2012 Starting from the Weyl gauge formulation of quantum electrodynamics (QED), the formalism of quantum-mechanical gauge fixing is extended using techniques from nonrelativistic QED.
Adam Stokes
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Virial theorem in the Kohn–Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies [PDF]
The Journal of Chemical Physics, 2009 A new approach for computing the atom-in-molecule [quantum theory of atoms in molecule (QTAIM)] energies in Kohn–Sham density-functional theory is presented and tested by computing QTAIM energies for a set of representative molecules. In the new approach, the contribution for the correlation-kinetic energy (Tc) is computed using the density-functional ...
Juan I. Rodríguez +3 more
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Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon–Carbon Bonds [PDF]
MoleculesChemical bonds among carbon atoms are central to chemistry. A general working principle regarding these interactions is that these contacts become stronger as the carbon atoms become closer to each other. Nevertheless, there are long, yet strong single C–
Antonio Bonesana-Espinoza +4 more
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