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Toward an alternative hardness kernel matrix structure in the Electronegativity Equalization Method (EEM).

J Chaves·J M Barroso·P Bultinck·R Carbó-Dorca
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Abstract

This study presents an alternative of the Electronegativity Equalization Method (EEM), where the usual Coulomb kernel has been transformed into a smooth function. The new framework, as the classical EEM, permits fast calculations of atomic charges in a given molecule for a small computational cost. The original EEM procedure needs to previously calibrate the different implied atomic hardness and electronegativity, using a chosen set of molecules. In the new EEM algorithm half the number of parameters needs to be calibrated, since a relationship between electronegativities and hardnesses has been found.

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AlgorithmsMolecular StructureQuantitative Structure-Activity RelationshipJournal ArticleResearch Support, Non-U.S. Gov't

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J Chaves, J M Barroso, P Bultinck, R Carbó-Dorca. Toward an alternative hardness kernel matrix structure in the Electronegativity Equalization Method (EEM).. https://doi.org/10.1021/ci050505e

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