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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.

Año de publicación:

2002

Keywords:

    Fuente:

    scopusscopus

    Tipo de documento:

    Article

    Estado:

    Acceso restringido

    Áreas de conocimiento:

    • Química teórica
    • Química teórica
    • Química teórica

    Áreas temáticas:

    • Química orgánica
    • Física aplicada
    • Química analítica

    Contribuidores:

    Ramón Carbö-D̈orcaRamón Carbö-D̈orca
    Gironés X.Gironés X.