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image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Journal of Computati...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
Journal of Computational Chemistry
Article . 2019 . Peer-reviewed
License: Wiley Online Library User Agreement
Data sources: Crossref
DBLP
Article . 2019
Data sources: DBLP
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Iterative Atomic Charge Partitioning of Valence Electron Density

Authors: Sergei F. Vyboishchikov; Alexander A. Voityuk;

Iterative Atomic Charge Partitioning of Valence Electron Density

Abstract

We propose an atomic charge partitioning scheme, iterative adjusted charge partitioning (I‐ACP), belonging to the stockholder family and based on partitioning of the valence molecular electron density. The method uses a Slater‐type weighting factor cAr2n–2exp(–αAr), where αA is a fixed parameter and cA is determined iteratively. The parameters αA were fitted for 17 main‐group elements. The I‐ACP scheme is shown to produce consistent, chemically meaningful atomic charges. Several stockholder‐type charge‐partitioning are compared. Extensive numerical tests demonstrate that in most cases, I‐ACP surpasses most other methods by reproducing more accurately molecular dipole moments. © 2018 Wiley Periodicals, Inc.

Country
Russian Federation
Keywords

population analysis, atomic charges, electron density

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
24
Top 10%
Top 10%
Top 10%
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