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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 Vrije Universiteit B...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
The Journal of Chemical Physics
Article . 2007 . Peer-reviewed
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Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functions

Authors: Sablon, Nick; De Proft, Frank; Ayers, P.w.; Geerlings, Paul;

Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functions

Abstract

The Fukui function is a frequently used DFT concept in the description of a system’s regioselective preferences to undergo electrophilic, nucleophilic, or radical attacks. Until now, this function has usually been evaluated using finite difference approximations. The first paper in this series proposed a method for obtaining the Fukui function by a direct calculation of the functional derivative of the chemical potential with respect to the external potential. This paper extends the method to condensed Fukui functions and applies it to an extensive testing set of molecules. Results are promising, which demonstrates the usefulness of the new formalism.

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Belgium
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Fukui

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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!
58
Top 10%
Top 10%
Top 10%
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