title: Using molecular quantum similarity measures under stochastic transformation to describe physical properties of molecular systems.
abstract: The application of molecular quantum similarity measures (MQSM) to correlate physicochemical properties is reported. Satisfactory quantitative structure-property relationship (QSPR) models are obtained for three molecular sets, where boiling points and chromatographic retention times and indices are studied. In this work, MQSM are scaled using a stochastic transformation and related to molecular properties using the partial least-squares technique.
authors.affiliation: Institute of Computational Chemistry, University of Girona, Campus Montilivi, 17071 Girona, Catalonia, Spain.
authors.forename: Xavier
authors.initials: X
authors.lastname: Gironés
authors.forename: Ramon
authors.initials: R
authors.lastname: Carbó-Dorca