Journal ArticleDOI
Bonded-atom fragments for describing molecular charge densities
TLDR
In this article, a general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei.Abstract:
For quantitative description of a molecular charge distribution it is convenient to dissect the molecule into well-defined atomic fragments. A general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei. This prescription yields well-localized bonded-atom distributions each of which closely resembles the molecular density in its vicinity. Integration of the atomic deformation densities — bonded minus free atoms — defines net atomic charges and multipole moments which concisely summarize the molecular charge reorganization. They permit calculation of the external electrostatic potential and of the interaction energy between molecules or between parts of the same molecule. Sample results for several molecules indicate a high transferability of net atomic charges and moments.read more
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Similarity and Chirality: Quantum Chemical Study of Dissimilarity of Enantiomers
TL;DR: A new local similarity index based on the Hirshfeld partitioning is introduced in the framework of conceptual density functional theory and considering the enantiomers of the halomethane CHFClBr and of the amino acids alanine and leucine.
Journal ArticleDOI
Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes
Ka Un Lao,John M. Herbert +1 more
TL;DR: An implementation of extended symmetry-adapted perturbation theory (XSAPT) in the atomic orbital basis is reported, extending this method to systems where the monomers are large, and the performance of various other quantum-chemical methods is surveyed.
Journal ArticleDOI
Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model
TL;DR: The exchange-hole dipole moment (XDM) model was used to obtain the London dispersion coefficients of 88 organic molecules relevant to biochemistry and pharmaceutical chemistry and the values compared with those derived from the Lennard-Jones parameters of the CGenFF, GAFF, OPLS, and Drude polarizable force fields.
Journal ArticleDOI
Screening the anti-corrosion effect of a hybrid pigment based on zinc acetyl acetonate on the corrosion protection performance of an epoxy-ester polymeric coating
TL;DR: In this paper, an epoxy-ester coating was filled with zinc acetyl acetonate (ZnAA), and the active corrosion inhibition properties of the ZnAA pigment were studied by electrochemical noise (EN), electrochemical impedance spectroscopy (EIS) and polarization techniques.
Journal ArticleDOI
Density functional theory and quantum similarity
TL;DR: In this paper, the authors investigated how various subfields of Density Functional Theory (DFT) contribute in their own way to the evaluation and the understanding of QMS, reflecting the combined interest of our group in both domains in recent years.
References
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Journal ArticleDOI
Electronic Structures of Molecules XI. Electroaffinity, Molecular Orbitals and Dipole Moments
TL;DR: In this article, the authors show how electroaffinity and other data can be used in the approximate determination of the polarities of molecular orbitals and so of bonds, the results being expressed both in terms of coefficients in LCAO molecular orbits and the effective charges transferred.
Journal ArticleDOI
Properties of atoms in molecules. I. Proposed definition of the charge on an atom in a molecule
Peter Politzer,Roger R. Harris +1 more
Journal ArticleDOI
Analysis of Charge Distributions: Hydrogen Fluoride
C. W. Kern,Martin Karplus +1 more
TL;DR: In this article, a series of single-determinant SCF-LCAO-MO wavefunctions were used to study the changes that occur in the electron density as the Hartree-Fock solution is approached.