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Showing 61 - 80 results of 202 for search '"Quantum Theory of Atoms in Molecules"', query time: 2.08s Refine Results
  1. 61
    Theoretical Investigations of the BaRh<sub>2</sub>Ge<sub>4</sub>X<sub>6</sub> (X = S, Se, Te) Compounds
    by Pascal Boulet, Marie-Christine Record
    Published 2020-12-01
    “... properties are good. The quantum theory of atoms in molecules was used to investigate the nature...”
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    Article
  2. 62
    Two and Three-Body Interactions between CO, H2O, and HClO4
    “.... The electronic properties of the complexes are analysed using parameters derived from the Quantum Theory of Atoms...”
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    Article
  3. 63
    SYNTHESIS, ELECTRONIC AND SPECTRAL PROPERTIES OF NEW 1,3,4-THIADIAZOLE COMPOUNDS AND THE SPECTRAL ANALYSIS OF THEIR CONFORMERS USING DENSITY FUNCTIONAL THEORY
    “... by quantum theory of atoms in molecules. The effect of conformer structure on the theoretical results and its...”
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    Article
  4. 64
    Symmetrical Noncovalent Interactions Br···Br Observed in Crystal Structure of Exotic Primary Peroxide
    “... using quantum chemical calculations (ωB97XD/x2c-TZVPPall) and quantum theory of atoms in molecules...”
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    Article
  5. 65
    QTAIM investigations of decorated graphyne and boron nitride for Li detection
    “... of the interactions between the hollow sites of GY and BN-yne with Li atoms were unveiled within the quantum theory...”
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    Article
  6. 66
    New Look on 3-Hydroxyiminoflavanone and Its Palladium(II) Complex: Crystallographic and Spectroscopic Studies, Theoretical Calculations and Cytotoxic Activity
    “... and theoretical calculations combined with QTAIM (Quantum Theory of Atoms in Molecules) and ELI-D (Electron...”
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    Article
  7. 67
    QT-AIM analysis of neutral pterin and its anionic and cationic forms
    by Reibnegger Gilbert
    Published 2014-07-01
    “...Quantum theory of atoms in molecules (QT-AIM) allows detailed insight into the electronic structure...”
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    Article
  8. 68
    The Structure and Chemical Bond of FOX-7: The AIM Analysis and Vibrational Normal Modes
    by Jamshid Najafpour, Narges Zohari
    Published 2011-09-01
    “... density distribution). By the aid of fundamental physical theorems implemented in the Quantum Theory...”
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    Article
  9. 69
    Hydrogen vs. Halogen Bonds in 1-Halo-<i>Closo</i>-Carboranes
    by Ibon Alkorta, Jose Elguero, Josep M. Oliva-Enrich
    Published 2020-05-01
    “... with the quantum theory of atoms in molecules (QTAIM) shows the presence of a unique intermolecular bond critical...”
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    Article
  10. 70
    QTAIM investigation of bis(pyrazol-1-yl)methane derivative and its Zn(II) complexes (ZnLX2, X=Cl, Br or I)
    by Dehestani Maryam, Zeidabadinejad Leila
    Published 2015-01-01
    “...Topological analyses of the electron density using the quantum theory of atoms in molecules...”
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    Article
  11. 71
    COMPUTATIONAL MODEL OF THE CATALYTIC CYCLE OF ORGANOSELENIUM ANTIOXIDANTS
    by Heverly-Coulson, Gavin
    Published 2012
    “... of the electron density is studied using the quantum theory of atoms in molecules to better understand how...”
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  12. 72
    A–X⋯σ Interactions—Halogen Bonds with σ-Electrons as the Lewis Base Centre
    by Sławomir J. Grabowski
    Published 2021-08-01
    “.... The Quantum Theory of Atoms in Molecules (QTAIM), the Natural Bond Orbital (NBO) and the Energy Decomposition...”
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    Article
  13. 73
    In Silico Studies on Selected Neutral Molecules, CGa<sub>2</sub>Ge<sub>2</sub>, CAlGaGe<sub>2</sub>, and CSiGa<sub>2</sub>Ge Containing Planar Tetracoordinate Carbon
    by Prasenjit Das, Pratim Kumar Chattaraj
    Published 2021-09-01
    “... (AdNDP), quantum theory of atoms in molecules (QTAIM) analysis, and also via Wiberg bond index (WBI...”
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    Article
  14. 74
    Electronic structural properties of amino/hydroxyl functionalized imidazolium-based bromide ionic liquids
    by Hu Xiaoling, Jia Xingang, Su Kehe, Gu Xuefan
    Published 2020-06-01
    “... first using CONFLEX 8.A program. The quantum theory of atoms in molecules was used to investigate...”
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    Article
  15. 75
    Theoretical investigation of cyclooxygenase inhibition property of several non-steroidal anti-inflammatory drugs by density functional theory calculations and molecular docking studies
    “... of these compounds was confirmed by means of natural bond orbital (NBO) and quantum theory of atoms in molecules...”
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    Article
  16. 76
    Comparative Analysis of DFTU, ACBN0, and Hybrid Functionals on the Spin Density of YTiO<sub>3</sub> and SrRuO<sub>3</sub><sup>+</sup>
    by Francesca Menescardi, Davide Ceresoli
    Published 2021-01-01
    “... structure of oxides. We used the Quantum Theory of Atoms in Molecules (QTAIM) theory and integrated the spin...”
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    Article
  17. 77
    Theoretical investigation of cyclooxygenase inhibition property of several non-steroidal anti-inflammatory drugs by density functional theory calculations and molecular docking studies
    “... on acidity of these compounds was confirmed by means of natural bond orbital (NBO) and quantum theory...”
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    Article
  18. 78
    Exploring the Interaction Natures in Plutonyl (VI) Complexes with Topological Analyses of Electron Density
    by Jiguang Du, Xiyuan Sun, Gang Jiang
    Published 2016-04-01
    “... for Pu-Ligand bonds in most complexes with quantum theory of atoms in molecules (QTAIM) analyses...”
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    Article
  19. 79
    Computational studies of substituted zirconocenium catalysts for olefin coordination polymerization
    by Popenova, Svetlana
    Published 2009
    “... analysis and the quantum theory of atoms in molecules, is used to explore these issues. The results...”
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  20. 80
    Halogen Interactions in Halogenated Oxindoles: Crystallographic and Computational Investigations of Intermolecular Interactions
    “... Theory of Atoms in Molecules (QTAIM)-based methods. Reduced Density Gradient (RDG), QTAIM and Natural...”
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    Article
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