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Showing 161 - 180 results of 202 for search '"Quantum Theory of Atoms in Molecules"', query time: 0.85s Refine Results
  1. 161
    Study of molecular interactions and chemical reactivity of the nitrofurantoin-3-aminobenzoic acid cocrystal using quantum chemical and spectroscopic (IR, Raman,<sup>13</sup>C SS-NMR) approaches
    “.... The strength and nature of hydrogen bonding in NF–3ABA have been analysed by quantum theory of atoms...”
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  2. 162
    A quantum-chemical validation about the formation of hydrogen bonds and secondary interactions in intermolecular heterocyclic systems
    “... Quantum Theory of Atoms in Molecules (QTAIM), it was observed the formation of hydrogen bonds...”
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    Article
  3. 163
    High-resolution neutron and X-ray diffraction room-temperature studies of an H-FABP–oleic acid complex: study of the internal water cluster and ligand binding by a transferred multipolar electron-density distribution
    “... determination of the electrostatic potential in the fatty acid (FA) binding pocket. Bader's quantum theory...”
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    Article
  4. 164
    Novel Sulfonamide-Based Carbamates as Selective Inhibitors of BChE
    “..., combined techniques (docking, molecular dynamic simulations, and QTAIM (quantum theory of atoms...”
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    Article
  5. 165
    Synthesis and Structural Studies of Two New Anthracene Derivatives
    “... the stability of interactions and the quantum theory of atoms in molecules to verify the type of intermolecular...”
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    Article
  6. 166
    Estudo teórico sobre o efeito de substituintes na estrutura eletrônica de supermoléculas com múltiplas ligações de hidrogênio intermoleculares
    by Lopez, Alfredo Henrique Duarte
    Published 2013
    “... topological analyses, the Electron Localization Function of and Quantum Theory of Atoms in Molecules (ELF...”
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  7. 167
    Estrutura cristalina e refinamento de deformação em sais de ácido piromelítico
    “... distribution has been interpreted using Quantum Theory of Atoms in Molecules, which has given evidence...”
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  8. 168
    Tetrel Bonding and Other Non-Covalent Interactions Assisted Supramolecular Aggregation in a New Pb(II) Complex of an Isonicotinohydrazide
    “...<sup>+</sup>⋯π<sup>−</sup> stacking interactions. Quantum theory of atoms in molecules (QTAIM) analyses...”
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    Article
  9. 169
    Análise conformacional de alguns aminoácidos e ésteres metílicos de aminoácidos
    “... theory of atoms in molecules (QTAIM) analysis, that these important compounds conformational preferences...”
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  10. 170
    Interações estereoeletrônicas na preferência conformacional de 3-halo-2-hidroxi-tetraidropirano (HALO = F, Cl, Br e I) por cálculos teóricos e espectroscopia de RMN
    “... (natural bond orbitals), QTAIM (Quantum Theory of Atoms in Molecules) and NCI (Non-Covalent Interactions...”
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  11. 171
    Análise das variações das intensidades de infravermelho durante a protonação de moléculas presentes no meio interestelar
    by Silva, Natieli Alves da
    Published 2016
    “...) model in terms of multipoles from the Quantum Theory of Atoms in Molecules (QTAIM) was used to study...”
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  12. 172
    Estudo das interações intermoleculares de líquido iônicos sob a ótica da química quântica
    by Oliveira, Ana Gabriela Coelho
    Published 2016
    “...) in conjunction with techniques based on the model of Natural Bond Orbital (NBO) and Quantum Theory of Atoms...”
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  13. 173
    Análise das variações das intensidades de infravermelho durante a protonação de moléculas presentes no meio interestelar
    by Natieli Alves da Silva
    Published 2016
    “...) model in terms of multipoles from the Quantum Theory of Atoms in Molecules (QTAIM) was used to study...”
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  14. 174
    Interpretação das intensidades do espectro de infravermelho das moleculas 'AB IND. 3'(A=N, P; B=H, F) utilizando o modelo QTAIM/CCFDF
    by Cesar, Paulo Henrique
    Published 2007
    “... modos de deformação. === Abstract: The quantum theory of atoms in molecules (QTAIM) has been used...”
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  15. 175
    Addressing Subtle Physicochemical Features Exhibited by Molecular Crystals Via Experimental and Theoretical Charge Density Analysis
    by Pal, Rumpa
    Published 2018
    “... analysis. A three pronged approach based on quantum theory of atoms in molecules (QTAIM), nucleus...”
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  16. 176
    Ligação de hidrogênio intermolecular entre o benzeno e as espécies doadoras de próton: HF, HCl, HCN, H2O, NH3, CH4 E C2H6
    “.... The employment of quantum theory of atoms in molecules shows the change in electron density of both interacting...”
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  17. 177
    Ligação de hidrogênio intermolecular entre CL3CH E F3CH e as espécies receptoras de próton: C2H2, C2H4, C3H4, C3H6 E C4H4
    by Pereira, Arquimedes Mariano
    Published 2017
    “.... The use of quantum theory of atoms in molecules shows the change in electron density of both interacting...”
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  18. 178
    Análise teórica da topologia da densidade de carga eletrônica em sistemas periódicos tridimensionais
    by Wanderley, Adilson Barros
    Published 2019
    “...;s quantum theory of atoms in molecules (AIM). To that aim, the present work presents theoretical...”
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  19. 179
    Modelagem quântica da produção de PVC catalisada por organometálicos
    by Castro, Thiago Sampaio
    Published 2018
    “... methods based on the Functional Density Theory (DFT), Quantum Theory of Atoms in Molecules (QTAIM...”
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  20. 180
    Estudo teórico da reatividade de ésteres de fosfato em fase gasosa e em solução aquosa
    by Eufrasia de Sousa Pereira
    Published 2014
    “... was investigated based on the formalism of quantum theory of atoms in molecules (QTAIM) and also using...”
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