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Efficient evaluation of analytic Fukui functions
The Journal of Chemical Physics, 2008An efficient method for the analytic evaluation of Fukui functions is proposed. Working equations are derived and numerical results are used to validate the method on medium size set of molecules. In addition to the obvious advantages of analytic differentiation, the proposed method is efficient enough to be considered a practical alternative to the ...
Roberto, Flores-Moreno +3 more
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The Journal of Physical Chemistry A
In this work, the descriptive capacity of different local reactivity indices within the framework of conceptual density functional theory (cDFT) was systematically evaluated to rationalize the mechanism of Bergman, Azabergman, and intramolecular hexadehydro-Diels-Alder (HDDA) radical cyclizations. The conventional Fukui function (FF), the bonding Fukui
José Muñoz Espinoza +1 more
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In this work, the descriptive capacity of different local reactivity indices within the framework of conceptual density functional theory (cDFT) was systematically evaluated to rationalize the mechanism of Bergman, Azabergman, and intramolecular hexadehydro-Diels-Alder (HDDA) radical cyclizations. The conventional Fukui function (FF), the bonding Fukui
José Muñoz Espinoza +1 more
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The prevalence of Rett syndrome in Fukui prefecture
Brain and Development, 1995The present study was performed to estimate the prevalence of Rett syndrome in Fukui prefecture by sending questionnaires to special classes (classes for handicapped children in schools for normal children) and schools for mentally/physically handicapped children, and observing children suspected of having this syndrome on the basis of answers to the ...
K, Terai +5 more
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Hardness potential derivatives and their relation to Fukui indices
Journal of Computational Chemistry, 2012AbstractA simple as well as easy to compute formalism of hardness potential (originally defined by Parr and Gazquez, J. Phys. Chem., 1993, 97, 3939) is presented. Use of hardness potential formally resolves the N‐dependence problem of local hardness. However, the hardness potential cannot describe the intra as well as intermolecular reactivity sequence
Soumen Saha +2 more
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Science, 1998
K enichi Fukui, director of the Institute of Fundamental Chemistry in Kyoto, Japan, passed away on 9 January 1998. Fukui was awarded a Nobel Prize in Chemistry ([1][1]) in 1981, jointly with Roald Hoffmann, for their independently developed theories concerning the course of chemical reactions.
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K enichi Fukui, director of the Institute of Fundamental Chemistry in Kyoto, Japan, passed away on 9 January 1998. Fukui was awarded a Nobel Prize in Chemistry ([1][1]) in 1981, jointly with Roald Hoffmann, for their independently developed theories concerning the course of chemical reactions.
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