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Showing 1 - 20 results of 202 for search '"Quantum Theory of Atoms in Molecules"', query time: 2.58s Refine Results
  1. 1
    Atomic Charges and Chemical Bonding in Y-Ga Compounds
    Subjects: “...quantum theory of atoms in molecules...”
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  2. 2
    Decomposition of d- and f-Shell Contributions to Uranium Bonding from the Quantum Theory of Atoms in Molecules: Application to Uranium and Uranyl Halides
    by Jonathan Tanti, Meghan Lincoln, Andy Kerridge
    Published 2018-08-01
    “... analyzed using a novel application of the Quantum Theory of Atoms in Molecules (QTAIM) by exploiting...”
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  3. 3
    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
    Subjects: “...quantum theory of atoms-in-molecules (QTAIM)...”
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  4. 4
    Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules
    by Yosslen Aray
    Published 2017-11-01
    “... Theory of atoms in molecules. At 10% tensile strain, this monolayer become metallic. It was found...”
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  5. 5
    Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory, Quantum Theory of Atoms in Molecules, and Electron Localization Function
    Subjects: “...quantum theory of atoms in molecules...”
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  6. 6
    ELECTRON PARAMETERS OF THE STRUCTURAL ISOMERS OF k,k DIFLUOROOCTANE
    Subjects: “...quantum theory of atoms in molecules...”
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  7. 7
    STERIC EFFECT IN DIFLUORINEALCANE MOLECULES
    Subjects: “...quantum theory of atoms in molecules...”
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  8. 8
    An Examination of the Electron Densities in a Series of Tripodal Cobalt Complexes Bridged by Magnesium, Calcium, Strontium, and Barium †
    Subjects: “...quantum theory of atoms in molecules (QTAIM)...”
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  9. 9
    Insight into the Effects of Electrostatic Potentials on the Conversion Mechanism of the Hydrogen-Bonded Complexes and Carbon-Bonded Complexes: An Ab Initio and Quantum Theory of “Atoms in Molecules” Investigation
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  10. 10
    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
    by Satoko Hayashi, Yutaka Tsubomoto, Waro Nakanishi
    Published 2018-02-01
    Subjects: “...quantum theory of atoms-in-molecules (QTAIM)...”
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  11. 11
    Electronic integral characteristics of groups in the fluoro-substituted of isobutan and neopentan
    Subjects: “...quantum theory of atoms in molecules...”
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  12. 12
    Principles Determining the Structure of Transition Metals
    Subjects: “...quantum theory of atoms in molecules...”
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  13. 13
    Activation of the Cyano Group at Imidazole via Copper Stimulated Alcoholysis
    Subjects: “...QTAIM (Quantum Theory of Atoms in Molecules)...”
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  14. 14
    Interplay between N∙∙∙H, N∙∙∙X and π∙∙∙X interactions in the complex pairing of pyrazine with hypohalous acids: A NBO and QTAIM (quantum theory of atoms in molecules) analysis
    by A. Zabardasti, Y. A. Tyula, H. Goudarziafshar
    Published 2017-11-01
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  15. 15
    Experimental Charge Density Analysis and Electrostatic Properties of Crystalline 1,3‐ Bis(Dimethylamino)Squaraine and Its Dihydrate from Low Temperature (T = 18 and 20 K) XRD Data
    Subjects: “...Quantum Theory of Atoms in Molecules...”
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  16. 16
    Anharmonic Thermal Motion Modelling in the Experimental XRD Charge Density Determination of 1-Methyluracil at T = 23 K
    Subjects: “...quantum theory of atoms in molecules...”
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  17. 17
    Tetrel Interactions from an Interacting Quantum Atoms Perspective
    Subjects: “...quantum theory of atoms in molecules...”
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  18. 18
    The Nature of Triel Bonds, a Case of B and Al Centres Bonded with Electron Rich Sites
    by Sławomir J. Grabowski
    Published 2020-06-01
    Subjects: “...quantum theory of atoms in molecules...”
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  19. 19
    QTAIM and IRC studies for the evaluation of activation energy on the C=P, C=N and C=O Diels-Alder reaction
    Subjects: “...Quantum theory of atoms in molecules...”
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  20. 20
    Contributions of charge-density research to medicinal chemistry
    by Birger Dittrich, Chérif F. Matta
    Published 2014-11-01
    Subjects: “...quantum theory of atoms in molecules...”
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