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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QCTFF: on the construction of a novel protein force field
TL;DR: In this paper, the authors explain the strategy behind QCTFF, the current name for a novel atomistic protein force field, which is constructed using Quantum Chemical Topology (QCT).
Journal ArticleDOI
Beyond Born–Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields
TL;DR: This work derives a novel short-range functional form based on a simple Slater-like model of overlapping atomic densities and an iterated stockholder atom (ISA) partitioning of the molecular electron density at minimal additional computational cost compared to standard Lennard-Jones or Born-Mayer approaches.
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Metal-free graphdiyne doped with sp-hybridized boron and nitrogen atoms at acetylenic sites for high-efficiency electroreduction of CO2 to CH4 and C2H4
Jia Zhao,Zhe Chen,Jingxiang Zhao +2 more
TL;DR: In this paper, the potential of the experimentally available doped graphdiyne (GDY) with boron (B) and nitrogen (N) atoms as the metal-free CO2ER electrocatalyst was systematically explored.
Journal ArticleDOI
General and Practical Formation of Thiocyanates from Thiols
TL;DR: A new method for the cyanation of thiols and disulfides using cyanobenziodoxol(on)e hypervalent iodine reagents has broad potential for various applications in synthetic chemistry, chemical biology and materials science.
Journal ArticleDOI
Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics.
TL;DR: The new scheme is a generalization of the Hirshfeld-I scheme, and it is expected that its improvements are to a large extent applicable to molecular systems containing elements from the entire periodic table.
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.