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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Inter-layer potential for hexagonal boron nitride.
TL;DR: The new force-field contains three terms representing the interlayer attraction due to dispersive interactions, repulsion due to anisotropic overlaps of electron clouds, and monopolar electrostatic interactions and allows for the accurate and efficient modeling and simulation of large-scale h-BN based layered structures.
Journal ArticleDOI
Ab Initio Parametrized Force Field for the Flexible Metal-Organic Framework MIL-53(Al).
Louis Vanduyfhuys,Toon Verstraelen,Matthias Vandichel,Michel Waroquier,Veronique Van Speybroeck +4 more
TL;DR: A force field is proposed for the flexible metal-organic framework MIL-53(Al), which is calibrated using density functional theory calculations on nonperiodic clusters, and predicts geometries and cell parameters that compare well with the experimental values both for the large and narrow pore phases.
Journal ArticleDOI
Computational screening for high-activity MoS2 monolayer-based catalysts for the oxygen reduction reaction via substitutional doping with transition metal
TL;DR: In this article, the catalytic activity for substitutionally doped MoS2 monolayers with various transition metal (TM) atoms was systemically explored, revealing that these TM atoms can strongly interact with the S-vacancy and significantly modify the electronic and magnetic properties of MoS 2 monolayer.
Journal ArticleDOI
Density-Based Partitioning Methods for Ground-State Molecular Calculations
Jonathan Nafziger,Adam Wasserman +1 more
TL;DR: This work derives a new exact condition determining the strength of the singularities of the partition potentials at the nuclei, establishes the connection between charge-transfer and electronegativity equalization between fragments, and outlines a general strategy for overcoming delocalization and static-correlation errors in density-functional calculations.
Journal ArticleDOI
Plasma-enhanced synthesis of bioactive polymeric coatings from monoterpene alcohols: a combined experimental and theoretical study.
Kateryna Bazaka,Mohan V. Jacob,Vi Khanh Truong,Feng Wang,Wickrama Arachchilage Anoja Pushpamali,James Wang,Amanda V. Ellis,Christopher C. Berndt,Russell J. Crawford,Elena P. Ivanova +9 more
TL;DR: In this article, the authors describe the synthesis and characterization of a novel organic polymer coating for the prevention of the growth of Pseudomonas aeruginosa on the solid surface of three-dimensional objects.
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
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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.