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  1. 181
    Estudo te?rico de intermedi?rios tetra?dricos acidez / basicidade e estereosseletividade enzim?ticos
    “... and rationalizes it using quantum theory of atoms in molecules (QTAIM). A theoretical study employing inorganic...”
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  2. 182
    Transforma??es qu?micas, caracteriza??es e estudo de modelagem molecular do clerodano bioativo trans-desidrocrotonina
    by Soares, Breno Almeida
    Published 2016
    “.... In addition, topological data from the Quantum Theory of Atoms in Molecules (QTAIM) showed the presence of H...”
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  3. 183
    The synthesis and reactions of a modified cobalt corrin
    by Nowakowska, Monika
    Published 2018
    “... of the electron density were assessed using Bader’s Quantum Theory of Atoms in Molecules (QTAIM). The cleavage...”
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  4. 184
    Investigação teórica de propriedades de sistemas moleculares presentes no meio interestelar
    by Vichietti, Rafael Mario
    Published 2014
    “... Theory of Atoms in Molecules, QTAIM, was applied to understand the effects of chain size on electrical...”
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  5. 185
    Study of Diverse Chemical Problems by NMR and the Design of Novel Two Dimensional Techniques
    by Mishra, Sandeep Kumar
    Published 2018
    “... of the molecules. The results of DFT based calculations, viz., Quantum Theory of Atoms In Molecules (QTAIM) and Non...”
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  6. 186
    Study of Diverse Chemical Problems by NMR and the Design of Novel Two Dimensional Techniques
    by Mishra, Sandeep Kumar
    Published 2018
    “... of the molecules. The results of DFT based calculations, viz., Quantum Theory of Atoms In Molecules (QTAIM) and Non...”
    Get full text
    Get full text
  7. 187
    Investigação teórica de propriedades de sistemas moleculares presentes no meio interestelar
    by Rafael Mario Vichietti
    Published 2014
    “... Theory of Atoms in Molecules, QTAIM, was applied to understand the effects of chain size on electrical...”
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  8. 188
    Strain Effects on the Electronic and Thermoelectric Properties of n(PbTe)-m(Bi<sub>2</sub>Te<sub>3</sub>) System Compounds
    “...></msub></semantics></math></inline-formula>, respectively. The use of the quantum theory of atoms...”
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    Article
  9. 189
    Estudo da estrutura eletrônica de monômeros e dímeros neutros e dicatiônicos de moléculas aromáticas
    by Oliveira, Carlos Xavier de
    Published 2015
    “..., as well as its bond critical point (BCP) were investigated using the Quantum Theory of Atoms in Molecules...”
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  10. 190
    Estudo de clusters met?licos de alum?nio-s?dio, alum?niopot?ssio, alum?nio-l?tio e s?dio-l?tio pelas abordagens de algoritmos gen?ticos, c?lculos qu?nticos e an?lise topol?gica
    by Santos, Acassio Rocha
    Published 2017
    “... on the Quantum Theory of Atoms in Molecules (QTAIM) for the structures Na1Li5, Na2Li4, Na3Li3, Na4Li2 e Na5Li1...”
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  11. 191
    Estudo computacional de clusters de alumínio, Aln(+,0,-) , n = 2 - 30
    by Diógenes Mendes Araújo
    Published 2015
    “... that the HOMO has dominant contribution from orbitals. Quantum theory of atoms in molecules revealed...”
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  12. 192
    Estudo computacional de clusters de alumínio, Aln(+,0,-) , n = 2 - 30
    by Araújo, Diógenes Mendes
    Published 2015
    “... that the HOMO has dominant contribution from orbitals. Quantum theory of atoms in molecules revealed...”
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  13. 193
    Computational study of ruthenium-nitrosyl compounds
    by Renato Pereira Orenha
    Published 2017
    “... on the nitrogen atom. The quantum theory of atoms in molecules (QTAIM), electron localization function (ELF...”
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  14. 194
    Computational study of ruthenium-nitrosyl compounds
    by Orenha, Renato Pereira
    Published 2017
    “... on the nitrogen atom. The quantum theory of atoms in molecules (QTAIM), electron localization function (ELF...”
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  15. 195
    DFT Study of Molecular and Electronic Structure of Y, La and Lu Complexes with Porphyrazine and Tetrakis(1,2,5-thiadiazole)porphyrazine
    “... the analysis of the electron density distribution in the frame of Bader’s quantum theory of atoms in molecule...”
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    Article
  16. 196
    The Study of Substituent Effect on Osmabenzene Complexes
    by Reza Ghiasi, Roya Ahmadi
    Published 2014-01-01
    “... in  all species.   Quantum theory of atoms in molecule analysis (QTAIM) indicates a correlation between r...”
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    Article
  17. 197
    A Theoretical Investigation on Chemical Bonding of the Bridged Hydride Triruthenium Cluster: [Ru3 (μ-H)( μ3-κ2-Hamphox-N,N)(CO)9]
    by Al-Ibadi et al.
    Published 2020-05-01
    “... in term of QTAIM (quantum theory of atoms in molecule). The computed topological parameters...”
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    Article
  18. 198
    Molecular interaction mechanism in the separation of a binary azeotropic system by extractive distillation with ionic liquid
    “...) function and quantum theory of Atom in Molecule (QTAIM). Hydrogen bonds and van der Waals interactions...”
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    Article
  19. 199
    Structural, Spectroscopic, and Chemical Bonding Analysis of Zn(II) Complex [Zn(sal)](H<sub>2</sub>O): Combined Experimental and Theoretical (NBO, QTAIM, and ELF) Investigation
    “..., and quantum theory of atoms in molecule (QTAIM) and electron localization function (ELF) analysis. The study...”
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    Article
  20. 200
    Graphdiyne-actinyl complexes as potential catalytic materials: A DFT perspective from their structural, bonding, electronic and redox properties
    “... AnC dative bonds. This chemical coupling interaction was further confirmed by quantum theory of atoms...”
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    Article
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