title: Fast calculation of quantum chemical molecular descriptors from the electronegativity equalization method.
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.
authors.affiliation: Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S-3), B-9000 Gent, Belgium. Patrick.Bultinck@rug.ac.be
authors.forename: Patrick
authors.initials: P
authors.lastname: Bultinck
authors.forename: Wilfried
authors.initials: W
authors.lastname: Langenaeker
authors.forename: Ramon
authors.initials: R
authors.lastname: Carbó-Dorca
authors.forename: Jan P
authors.initials: JP
authors.lastname: Tollenaere