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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 Chemical Physics Let...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
Chemical Physics Letters
Article . 2011 . Peer-reviewed
License: Elsevier TDM
Data sources: Crossref
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Information theoretic properties from the quantum theory of atoms in molecules

Authors: Chérif F. Matta; Martin Sichinga; Paul W. Ayers;

Information theoretic properties from the quantum theory of atoms in molecules

Abstract

Abstract Information theoretic atomic properties within the quantum theory of atoms in molecules (QTAIM) are discussed. The fate of the dimensions of the electron density inserted into the logarithm of Shannon’s entropy is examined. It is shown that referencing the atomic missing information function to the corresponding uniform electron gas captures most of the size-dependence and converts the non-transferable atomic missing information into a transferable property. A striking trend relates an atom’s contribution to the overall Coulombic correlation energy and that atom’s Shannon’s entropy. The information theoretic atomic properties obtained from MP2, DFT, or Hartree–Fock (H–F) are almost perfectly correlated.

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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!
39
Top 10%
Top 10%
Top 10%
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