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Showing 141 - 160 results of 202 for search '"Quantum Theory of Atoms in Molecules"', query time: 3.11s Refine Results
  1. 141
    Ni Oxidation State and Ligand Saturation Impact on the Capability of Octaazamacrocyclic Complexes to Bind and Reduce CO<sub>2</sub>
    “..., quantum theory of atoms in molecules, localized orbitals, and domain averaged fermi holes, including...”
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    Article
  2. 142
    Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on <i>f</i>-Electron Materials: The Case of Cesium Uranyl Chloride
    “... experiments. The quantum theory of atoms in molecules and crystals (QTAIMAC), through thorough topological...”
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    Article
  3. 143
    Hydrogen-Bonded and Halogen-Bonded: Orthogonal Interactions for the Chloride Anion of a Pyrazolium Salt
    “...–H···Cl hydrogen bond. An analysis of the electron density according to Bader’s Quantum Theory...”
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    Article
  4. 144
    Electronic structure of Schiff-base peroxo{2,2′-[1,2-phenylenebis(nitrilomethanylylidene)]bis(6-methoxyphenolato)}titanium(IV) monohydrate: a possible model structure of the reaction center for the theoretical study of hemoglobin
    “... according to Bader's quantum theory of atoms in molecules (QTAIM) from the experimentally (multipole model...”
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    Article
  5. 145
    Can Combined Electrostatic and Polarization Effects Alone Explain the F···F Negative-Negative Bonding in Simple Fluoro-Substituted Benzene Derivatives? A First-Principles Perspective
    “... energy of the monomers or dimer. Quantum Theory of Atoms in Molecules and Reduced Density Gradient Non...”
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    Article
  6. 146
    Synthesis, Crystal Structure, and Supramolecular Understanding of 1,3,5-Tris(1-phenyl-1H-pyrazol-5-yl)benzenes
    “... was indicated by single crystal diffraction, Density Functional Theory (DFT) and quantum theory of atoms...”
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    Article
  7. 147
    Direct air capture of CO2 – topological analysis of the experimental electron density (QTAIM) of the highly insoluble carbonate salt of a 2,6-pyridine-bis(iminoguanidine), (PyBIGH2)(CO3)(H2O)4
    “... of CO2 via crystallization, have been analyzed within the framework of the quantum theory of atoms...”
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    Article
  8. 148
    Novel pathway for mutagenic tautomerization of classical А∙Т DNA base pairs via sequential proton transfer through quasi-orthogonal transition states: A QM/QTAIM investigation.
    “... at the MP2/aug-cc-pVDZ//B3LYP/6-311++G(d,p) level in vacuum phase, along with Bader's quantum theory...”
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    Article
  9. 149
    Synthesis, crystal structures and molecular modelling of rare earth complexes with bis(2-pyridylmethyl)amine: aim topological analysis and ligand conformation search
    by Matthews, Cameron
    Published 2017
    “...)-lutetium(III) chloride methanol solvate [LuCl2(DPA)2]Cl·CH3OH (8). The ‘Quantum theory of atoms...”
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  10. 150
    The synthesis and characterisations of metallo-beta-amino alcohol complexes
    by Birtles, Samantha Lee
    Published 2011
    “... Theory of Atoms in Molecules (QTAIM). The resulting molecular graphs showed there were bond paths between...”
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  11. 151
    Relative stability of metal complexes : a theoretical study
    by Mangondo, Paida Noah Takawota
    Published 2016
    “... based on interatomic distances, (ii) The Quantum Theory of Atoms in Molecules (QTAIM) to show...”
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  12. 152
    Theoretical investigation of CH,HC contacts and other intramolecular interactions in 2,2′-Bipyridine and itscomplexes with metal ions
    by De Lange, Jurgens Hendrik
    Published 2014
    “... Theory of Atoms in Molecules (QTAIM) reveals the presence of an atomic interaction line (a bond path...”
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  13. 153
    Molecular Structure, Spectral Investigations, Hydrogen Bonding Interactions and Reactivity-Property Relationship of Caffeine-Citric Acid Cocrystal by Experimental and DFT Approach
    “... to red shifting and increment in bond length. The quantum theory of atoms in molecules (QTAIM) analysis...”
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    Article
  14. 154
    Intramolecular <i>sp</i><sup>2</sup>-<i>sp</i><sup>3</sup> Disequalization of Chemically Identical Sulfonamide Nitrogen Atoms: Single Crystal X-Ray Diffraction Characterization, Hirshfeld Surface Analysis and DFT Calculations of <i>N</i>-Substituted Hexahydro-1,3,5-Triazines
    “... using the quantum theory of “atoms-in-molecules” (QTAIM) and molecular electrostatic potential (MEP...”
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    Article
  15. 155
    Unexpected Routes of the Mutagenic Tautomerization of the T Nucleobase in the Classical A·T DNA Base Pairs: A QM/QTAIM Comprehensive View
    “...In this paper using quantum-mechanical (QM) calculations in combination with Bader's quantum theory...”
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    Article
  16. 156
    π–π-Induced aggregation and single-crystal fluorescence anisotropy of 5,6,10b-triazaacephenanthrylene
    “...2) hydrogen bonds. The presence of weak π–π interactions is confirmed by quantum theory of atoms...”
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    Article
  17. 157
    Nitrofurantoin-melamine monohydrate (cocrystal hydrate): Probing the role of H-bonding on the structure and properties using quantum chemical calculations and vibrational spectroscopy
    “...-bond energy (EHB) at bond critical points (BCP) are evaluated by quantum theory of atoms in molecules...”
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  18. 158
    Novel Cd (II) Coordination Polymers Afforded with EDTA or Trans-1,2-Cdta Chelators and Imidazole, Adenine, or 9-(2-Hydroxyethyl) Adenine Coligands
    “... electrostatic potential (MEP) and quantum theory of atoms-in-molecules computations were performed in adenine...”
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    Article
  19. 159
    Ab initio relativistic-consistent calculations and charge density and experimental mass-spectroscopic analysis of mono and poly-nuclearclusters of group 11 and 12 transition metals and metal chlorides: ySeyedabdolreza Sadjadi.
    by Sadjadi, Seyedabdolreza.
    Published 2013
    “... function. The unpacking of the information embedded in such a function via the quantum theory of atoms...”
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  20. 160
    Estudo computacional de complexos mononucleares de cobre (II) e zinco (II) com ligantes triazólicos
    by Fonseca, David Edson Pedrosa
    Published 2013
    “... and the quantum theory of atoms in molecules (QTAIM). In this way, it is possible to predict, in a theoretical...”
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