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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C2N monolayer as NH3 and NO sensors: A DFT study
TL;DR: In this paper, the adsorption of molecules (NH3, NO, N2, H2, CO2, CH4, CO, HCN, and O2) on C2N monolayer was investigated by using density functional theory calculations to exploit the potential gas sensing application at NH3 and NO detection.
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Functional group-dependent anchoring effect of titanium carbide-based MXenes for lithium-sulfur batteries: A computational study
Yuming Zhao,Jingxiang Zhao +1 more
TL;DR: In this paper, by means of density functional theory (DFT) computations, the anchoring effects of various titanium carbide-based MXenes for Li-S batteries were systematically exploited.
Journal ArticleDOI
Theory and practice of modeling van der Waals interactions in electronic-structure calculations.
TL;DR: This work is designed as a concise and detailed introduction to vdW-inclusive electronic structure calculations for a general and broad audience and focuses on the methods within the framework of Density Functional Theory, including non-local van der Waals density functionals, interatomic dispersion models within many-body and pairwise formulation, and random phase approximation-based approaches.
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Flexible structural and electronic properties of a pentagonal B2C monolayer via external strain: a computational investigation
TL;DR: Inspired by the recent theoretical finding that penta-graphene, composed entirely of carbon pentagons, is dynamically and mechanically stable, a new two-dimensional inorganic material, a pentagonal B2C monolayer (penta-B2C), in which each pentagon contains three boron and two carbon atoms, forming a buckled 2D network.
Journal ArticleDOI
Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges
TL;DR: The iterative Hirshfeld scheme performs nearly as well as electrostatic potential derived atomic charges, having the advantage of allowing the definition of the atom in the molecule, rather than just yielding charges.
References
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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.
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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.