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Showing 101 - 120 results of 202 for search '"Quantum Theory of Atoms in Molecules"', query time: 3.16s Refine Results
  1. 101
    Computation of hydrogen bond basicity as a descriptor in bioisosterism : a quantum chemical topology perspective
    by Green, Anthony James
    Published 2013
    “... of the hydrogen bond donor hydrogen bond atom ΔE(H), derived from the quantum theory of atoms in molecules has...”
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  2. 102
    Applications of the periodic electrostatic embedded cluster method to solid state actinide chemistry
    “... long-range electrostatic interactions in calculations of Quantum Theory of Atoms in Molecules (QTAIM...”
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  3. 103
    Applicability of the Restricted Active Space Self Consistent Field Methodology to problems in transition metal and f-element
    by Beekmeyer, Reece
    Published 2018
    “... was further investigated through the use of the Quantum Theory of Atoms in Molecules (QTAIM) methodology...”
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  4. 104
    Comparative Structural Study of Three Tetrahalophthalic Anhydrides: Recognition of X···O(anhydride) Halogen Bond and πh···O(anhydride) Interaction
    “... electrostatic potentials, the quantum theory of atoms in molecules, the independent gradient model, natural bond...”
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    Article
  5. 105
    Understanding Topological Insulators in Real Space
    “... to delocalization indices defined within the quantum theory of atoms in molecules. This approach enables to go...”
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    Article
  6. 106
    Investigação dos multipolos atômicos da teoria quântica de átomos em moléculas no estudo de propriedades moleculares
    by Luiz Alberto Terrabuio
    Published 2013
    “... here are obtained from the Quantum Theory of Atoms in molecules (QTAIM) and they are compared...”
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  7. 107
    Investigação dos multipolos atômicos da teoria quântica de átomos em moléculas no estudo de propriedades moleculares
    by Terrabuio, Luiz Alberto
    Published 2013
    “... here are obtained from the Quantum Theory of Atoms in molecules (QTAIM) and they are compared...”
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  8. 108
    Theoretical study of internal rotational barriers of electrons donating and electrons withdrawing groups in aromatic compounds
    “... was investigated through calculations based on the theory of Natural Bond Orbitals (NBO) and Quantum Theory...”
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    Article
  9. 109
    Intramolecular Spodium Bonds in Zn(II) Complexes: Insights from Theory and Experiment
    “... (DFT) calculations, the quantum theory of “atoms-in-molecules” and the noncovalent interaction plot...”
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    Article
  10. 110
    Green Synthesis, SC-XRD, Non-Covalent Interactive Potential and Electronic Communication <i>via</i> DFT Exploration of Pyridine-Based Hydrazone
    “.... Theoretical calculations based on the Quantum Theory of Atoms in Molecules (QT-AIM) and Hirshfeld analyses...”
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    Article
  11. 111
    Influences of Multicenter Bonding and Interstitial Elements on Twinned γ-TiAl Crystal
    “... with Electron Localization Function (ELF) and Quantum Theory of Atoms in Molecules (QTAIM) schemes....”
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    Article
  12. 112
    Strong Tetrel Bonds: Theoretical Aspects and Experimental Evidence
    by Mehdi D. Esrafili, Parisasadat Mousavian
    Published 2018-10-01
    “... by the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) approaches. The interaction...”
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    Article
  13. 113
    N-(substituted phenyl)-2-chloroacetamides: LSER and LFER study
    “.... Overall electron density in both ground and excited state was obtained by the use of Quantum Theory...”
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    Article
  14. 114
    Adenine as a Halogen Bond Acceptor: A Combined Experimental and DFT Study
    “...) calculations and the Bader&#8217;s Quantum Theory of Atoms In Molecules (QTAIM) method at the B3LYP/6-311+G...”
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    Article
  15. 115
    Structural and Reactivity Analyses of Nitrofurantoin–4-dimethylaminopyridine Salt Using Spectroscopic and Density Functional Theory Calculations
    “...> towards the lower wavenumber side. To explore the significance of hydrogen bonding, quantum theory...”
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    Article
  16. 116
    DFT and CV data of 4-phenyl-substituted dichloro(bis{2-[1-(phenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})iron(II) coordination compounds
    by J. Conradie, M.M. Conradie, Z. Mtshali, J.H. Potgieter
    Published 2018-12-01
    “.... Natural bonding orbital (NBO) data and quantum theory of atoms in molecules (QTAIM) data of dichloro(bis{2...”
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    Article
  17. 117
    The Trans Influence in Unsymmetrical Pincer Palladacycles: An Experimental and Computational Study
    “... (DFT) optimized structures and a topological analysis of the electron density using quantum theory...”
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    Article
  18. 118
    Experimental and theoretical investigation of nucleation and growth of atmospheric aerosols
    by Zhao, Jun
    Published 2010
    “... was then simulated using molecular dynamic simulations. Results from quantum chemical calculations and quantum theory...”
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  19. 119
    Theoretical studies of intramolecular rearrangements of siloxycarbenes
    by Loncke, Paul G
    Published 2003
    “...-functional theory calculations combined with the quantum theory of atoms in molecules (AIM), the electron...”
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  20. 120
    Computational investigation of the ionization and photo-ionization of hydrogen halide acids in water clusters
    by Zlatkova, Sacha Z
    Published 2006
    “... ionization to occur. Combined results from the quantum theory of atoms in molecules (AIM) and infrared (IR...”
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