Suggested Topics within your search.
Showing 81 - 100 results of 202 for search '"Quantum Theory of Atoms in Molecules"', query time: 0.58s Refine Results
  1. 81
    The Kubas interaction in transition metal based hydrogen storage materials
    by Skipper, C. V. J.
    Published 2013
    “... based in Glamorgan using Density Functional Theory (DFT) and the Quantum Theory of Atoms In Molecules...”
    Get full text
  2. 82
    Computational investigations of molecular actinide chemistry
    by Tassell, M. J.
    Published 2013
    “.... Quantum theory of atoms in molecules (QTAIM) theory has been used to probe the actinide cyclopentadienyl...”
    Get full text
  3. 83
    Conformational study of L-methionine and L-cysteine derivatives through quantum chemical calculations and 3JHH coupling constant analyses
    “... in the presence of solvent. According to the natural bond orbital (NBO), quantum theory of atoms in molecules...”
    Get full text
    Article
  4. 84
    Atoms in Highly Symmetric Environments: H in Rhodium and Cobalt Cages, H in an Octahedral Hole in MgO, and Metal Atoms Ca-Zn in C<sub>20</sub> Fullerenes
    by Zikri Altun, Erdi Ata Bleda, Carl Trindle
    Published 2021-07-01
    “... for the systems. Interactions of the atom with its container are characterized by the quantum theory of atoms...”
    Get full text
    Article
  5. 85
    Spectroscopic and Structural Study of a New Conducting Pyrazolium Salt
    “...) calculations were performed, and the quantum theory of atoms in molecules (QTAiM) approach and the Hirshfeld...”
    Get full text
    Article
  6. 86
    DFT Study of Molecular and Electronic Structure of Ca(II) and Zn(II) Complexes with Porphyrazine and tetrakis(1,2,5-thiadiazole)porphyrazine
    “... and quantum theory of atoms in molecules (QTAIM) calculations, Ca–N bonds possess larger ionic contributions...”
    Get full text
    Article
  7. 87
    Theoretical and experimental study of the influence of cation–Eriochrome complexes on the BDD anodic oxidation of Eriochrome Black T solutions
    “... (using Density Functional Theory (DFT) and Quantum Theory of Atoms in Molecules (QTAIM...”
    Get full text
    Article
  8. 88
    Origin of 6-fold coordinated aluminum at (010)-type pyrophyllite edges
    by M. Okumura, M. Sassi, K. M. Rosso, M. Machida
    Published 2017-05-01
    “... density functional theory and the quantum theory of atoms in molecules to evaluate the stability of 6-fold...”
    Get full text
    Article
  9. 89
    Advancing solvent extraction technology for improved management of contaminated liquors
    by Fryer-Kanssen, Izaak
    Published 2017
    “.... This work uses Density Functional Theory (DFT) and the Quantum Theory of Atoms in Molecules (QTAIM...”
    Get full text
  10. 90
    Computational study of covalency and complexation in actinides using static and dynamic simulation and topological density analysis
    by Kirker, I. D. J.
    Published 2013
    “... Analysis, as well as topological density analysis methods based on the quantum theory of atoms in molecules...”
    Get full text
  11. 91
    The role of weak interactions in lignin polymerization
    Get fulltext
    Article
  12. 92
    Electron Density and Its Relation with Electronic and Optical Properties in 2D Mo/W Dichalcogenides
    “... thickness and stacking order. Based on the quantum theory of atoms in molecules, topological analyses...”
    Get full text
    Article
  13. 93
    Non-dissociative structural transitions of the Watson-Crick and reverse Watson-Crick А·Т DNA base pairs into the Hoogsteen and reverse Hoogsteen forms
    “..., accordingly. Quantum-mechanical (QM) calculations in combination with Bader’s quantum theory of “Atoms...”
    Get full text
    Article
  14. 94
    Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate
    “... distribution within the framework of the quantum theory of atoms in molecules (QTAIM) method at the &#969;B97XD...”
    Get full text
    Article
  15. 95
    Nitropyridine-1-Oxides as Excellent π-Hole Donors: Interplay between σ-Hole (Halogen, Hydrogen, Triel, and Coordination Bonds) and π-Hole Interactions
    “... of cooperativity energies, using MEP surface analysis and the Bader&#8217;s quantum theory of atoms in molecules...”
    Get full text
    Article
  16. 96
    Mutual Relations between Substituent Effect, Hydrogen Bonding, and Aromaticity in Adenine-Uracil and Adenine-Adenine Base Pairs
    “... of the substituent active region (cSAR) model, and the quantum theory of atoms in molecules (QTAIM)—are used...”
    Get full text
    Article
  17. 97
    Structure-Property Relationships of 2D Ga/In Chalcogenides
    “...) calculations. Based on the quantum theory of atoms in molecules, topological analyses of bond degree (BD), bond...”
    Get full text
    Article
  18. 98
    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...”
    Get full text
    Article
  19. 99
    Does Chlorine in CH<sub>3</sub>Cl Behave as a Genuine Halogen Bond Donor?
    “.... the quantum theory of atoms in molecules; the reduced density gradient noncovalent index; the natural bond...”
    Get full text
    Article
  20. 100
    Is the Fluorine in Molecules Dispersive? Is Molecular Electrostatic Potential a Valid Property to Explore Fluorine-Centered Non-Covalent Interactions?
    “... interactions in these complexes was explored using both Quantum Theory of Atoms in Molecules and Symmetry...”
    Get full text
    Article
Search Tools: Get RSS Feed — Email this Search