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  • Title: Fast calculation of quantum chemical molecular descriptors from the electronegativity equalization method.
    Author: Bultinck P, Langenaeker W, Carbó-Dorca R, Tollenaere JP.
    Journal: J Chem Inf Comput Sci; 2003; 43(2):422-8. PubMed ID: 12653504.
    Abstract:
    The use of the Electronegativity Equalization Method (EEM) is presented for high performance calculation of molecular electrostatic descriptors, giving quite similar results to those obtained through Density Functional Theory (B3LYP/6-31G*) calculations. Molecular descriptors include atomic charges and different related descriptors as well as Fukui functions, hardness and softness.
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