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Efficient evaluation of analytic Fukui functions


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dc.contributorJ.V. Ortiz, jvo0001@auburn.eduen_US
dc.creatorFlores-Moreno, Roberto
dc.creatorMelin, Junia
dc.creatorOrtiz, J.V.
dc.creatorMerino, Gabriel
dc.date.accessioned2021-01-26T18:16:20Z
dc.date.available2021-01-26T18:16:20Z
dc.date.created2008
dc.identifier10.1063/1.3036926en_US
dc.identifier.urihttps://aip.scitation.org/doi/pdf/10.1063/1.3036926en_US
dc.identifier.urihttps://aurora.auburn.edu/handle/11200/49952
dc.identifier.urihttp://dx.doi.org/10.35099/aurora-26
dc.description.abstractAn 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 finite difference formulation used routinely. The reliability of the approximations used here is demonstrated and discussed. Problems found in other methods for prediction of electrophilic centers are corrected automatically when using the new method.en_US
dc.formatPDFen_US
dc.publisherAIP Publishingen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.ispartofseries0021-9606en_US
dc.rights© 2008. This is the version of record published by AIP Pubhlishing and is made available under the CC-BY-NC-ND 4.0 license. Item should be cited as: : J. Chem. Phys. 129, 224105 (2008); https://doi.org/10.1063/1.3036926 Submitted: 17 June 2008 . Accepted: 04 November 2008 . Published Online: 10 December 2008 Roberto Flores-Moreno, Junia Melin, J. V. Ortiz, and Gabriel Merinoen_US
dc.titleEfficient evaluation of analytic Fukui functionsen_US
dc.typeTexten_US
dc.type.genreJournal Article, Academic Journalen_US
dc.citation.volume129en_US
dc.citation.spage224105-1en_US
dc.citation.epage224105-6en_US
dc.description.statusPublisheden_US
dc.description.peerreviewYesen_US

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