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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On non-negativity of Fukui function indices
TL;DR: In this article, the authors analyzed the factors which cause Fukui function (FF) indices to be negative, when evaluated in condensed form through crude finite difference approximation, and showed that the "stockholders" charge partitioning technique (i.e., Hirshfeld's analysis) produces non-negative FF values when evaluated through other kinds of charge partitioned techniques, become negative in some cases.
Journal ArticleDOI
Graphite and Hexagonal Boron-Nitride Possess the Same Interlayer Distance. Why?
TL;DR: The conclusions drawn here regarding the role of electrostatic interactions between partially charged atomic centers for the interlayer binding of h-BN are of a general nature and are expected to hold true for many other polar layered systems.
Journal ArticleDOI
Prediction of Mobility, Enhanced Storage Capacity, and Volume Change during Sodiation on Interlayer-Expanded Functionalized Ti3C2 MXene Anode Materials for Sodium-Ion Batteries
TL;DR: In this paper, the capacity, mobility, and volume change during sodiation on the surfaces of interlayerexpanded Ti3C2 MXenes were investigated using ab initio density functional theory.
Journal ArticleDOI
Two-Dimensional Amorphous TiO2 Nanosheets Enabling High-Efficiency Photoinduced Charge Transfer for Excellent SERS Activity.
TL;DR: This is the first report on the remarkable SERS activity of 2D amorphous semiconductor nanomaterials, which may bring the cutting edge of development of stable and highly sensitive nonmetal SERS technology.
Journal ArticleDOI
Urea‐Modified Carbon Nitrides: Enhancing Photocatalytic Hydrogen Evolution by Rational Defect Engineering
Vincent Wing-hei Lau,Victor Yu,Florian Ehrat,Florian Ehrat,Tiago Botari,Igor L. Moudrakovski,Thomas Simon,Thomas Simon,Viola Duppel,Elise Medina,Jacek K. Stolarczyk,Jacek K. Stolarczyk,Jochen Feldmann,Jochen Feldmann,Volker Blum,Bettina V. Lotsch,Bettina V. Lotsch,Bettina V. Lotsch +17 more
TL;DR: In this paper, the primary amine groups on the heptazine-based polymer melon, also known as graphitic carbon nitride (g-C3N4), can be replaced by urea groups using a two-step postsynthetic functionalization.
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.