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Showing 121 - 140 results of 202 for search '"Quantum Theory of Atoms in Molecules"', query time: 0.48s Refine Results
  1. 121
    Investigation of interaction of vanillin with Alpha, Beta and Gamma-cyclodextrin as drug delivery carriers: brief report
    “... with the intermolecular interactions. The quantum theory of atoms in molecules was applied for DFT results to get insight...”
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    Article
  2. 122
    Towards Understanding the Decomposition/Isomerism Channels of Stratospheric Bromine Species: Ab Initio and Quantum Topology Study
    “..., natural bond orbital (NBO), and quantum theory of atoms in molecules (QTAIM). Analysis...”
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    Article
  3. 123
    New insights about electronic mechanism of electrocyclic reactions: theoretical study about stereoselectivity in cyclobutenes
    “... with the previous analysis. To determine quantitatively the bond structure, we used the quantum theory of atoms...”
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    Article
  4. 124
    Tris-{Hydridotris(1-pyrazolyl)borato}lanthanide Complexes: Synthesis, Spectroscopy, Crystal Structure and Bonding Properties
    “... properties were elucidated by energy decomposition and quantum theory of atoms in molecules (QTAIM) analysis...”
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    Article
  5. 125
    A Molecular Precursor to Phosphaethyne and Its Application in Synthesis of the Aromatic 1,2,3,4-Phosphatriazolate Anion
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    Article
  6. 126
    Structural and reactivity analyses of nitrofurantoin 4 dimethylaminopyridine salt using spectroscopic and density functional theory calculations
    “... the lower wavenumber side. To explore the significance of hydrogen bonding, quantum theory of atoms...”
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  7. 127
    On the Relationship between Hydrogen Bond Strength and the Formation Energy in Resonance-Assisted Hydrogen Bonds
    “... of the RAHB in malondialdehyde by using the Quantum Theory of Atoms in Molecules (QTAIM) and the Interacting...”
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    Article
  8. 128
    Fluorination Effects in XPhos Gold(I) Fluorothiolates
    “... the quantum theory of atoms in molecules (QTAIM) and the non-covalent interaction index. Our results give...”
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    Article
  9. 129
    Fused 1,2-Diboraoxazoles Based on <i>closo</i>-Decaborate Anion–Novel Members of Diboroheterocycle Class
    “... by the Quantum Theory of Atoms in Molecules analysis. Several local and integral topological properties...”
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    Article
  10. 130
    Anion–Cation Recognition Pattern, Thermal Stability and DFT-Calculations in the Crystal Structure of H<sub>2</sub>dap[Cd(HEDTA)(H<sub>2</sub>O)] Salt (H<sub>2</sub>dap = H<sub>2</sub>(N3,N7)-2,6-Diaminopurinium Cation)
    “..., FT-IR spectroscopy, density functional theory (DFT) and quantum theory of “atoms-in-molecules” (QTAIM...”
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    Article
  11. 131
    Structural Properties and Reactive Site Selectivity of Some Transition Metal Complexes of 2,2′(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene)dibenzoic Acid: DFT, Conceptual DFT, QTAIM, and MEP Studies
    “...), and Co(II). The quantum theory of atoms-in-molecules (QTAIM), conceptual DFT, natural population analysis...”
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    Article
  12. 132
    Electronic Structure and Hydrolytic Reactivity of N-Sulfinyl Species
    by Ivanova, Elena
    Published 2010
    “... by the charge on the electrophilic sulfur atom, which can be accurately determined by both the Quantum Theory...”
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  13. 133
    Multicenter (FX)n/NH3 Halogen Bonds (X = Cl, Br and n = 1–5). QTAIM Descriptors of the Strength of the X∙∙∙N Interaction
    “... of the quantum theory of atoms in molecules (QTAIM). Calculations show that relatively strong XBs have been found...”
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    Article
  14. 134
    Assessing Parameter Suitability for the Strength Evaluation of Intramolecular Resonance Assisted Hydrogen Bonding in o-Carbonyl Hydroquinones
    “... parameters, as well as Natural Bond Orbital (NBO) and Quantum Theory of Atoms in Molecules (QTAIM) parameters...”
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    Article
  15. 135
    Electronic structure and bonding in pyrrolic macrocycle-supported complexes of actinides
    by O'Brien, Kieran
    Published 2018
    “... theory of atoms in molecules (QTAIM) – with the aim of probing the electronic structure of the An-X...”
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  16. 136
    Non-conventional interactions of N3 inhibitor with the main protease of SARS-CoV and SARS-CoV-2
    “... in these systems were studied using a model of 469 atoms. Density Functional Theory and Quantum Theory of Atoms...”
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    Article
  17. 137
    Halogen and Hydrogen Bonding in Halogenabenzene/NH<sub>3</sub> Complexes Compared Using Next-Generation QTAIM
    “...Next-generation quantum theory of atoms in molecules (QTAIM) was used to investigate...”
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    Article
  18. 138
    Intramolecular Hydrogen Bonding 2021
    Published 2021
    Open Access: DOAB: description of the publication
    Open Access: DOAB, download the publication
    eBook
  19. 139
    Combined Theoretical and Experimental Investigation of N-Heterocyclic Carbenes as Lewis Base Catalysts and as Ancillary Ligands in Ru-Catalyzed Olefin Metathesis. Mechanistic Investigation of Fluxional Behavior of Ru-Based Olefin Metathesis Catalysts
    by Zhugralin, Adil R.
    Published 2011
    “...Thesis advisor: Amir H. Hoveyda === Chapter 1. Through the use of quantum theory of atoms...”
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  20. 140
    Spectroscopic (FT-IR, FT-Raman, and 13C SS-NMR) and quantum chemical investigations to provide structural insights into nitrofurantoin–4-hydroxybenzoic acid cocrystals
    “...-hydroxybenzoic acid, and these interactions are also confirmed by natural bond orbital (NBO) and quantum theory...”
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