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Extending molecular similarity to energy surfaces: Boltzmann similarity measures and indices

Abstract:

Maxwell-Boltzmann statistics provides the adequate mathematical background allowing to define similarity measures involving molecular energy surfaces and electrostatic potential maps. Boltzmann similarity measures are described and various illustrative examples are used to show the practical viability of the theory. A new molecular similarity index is also presented. Finally, hybrid measures involving Boltzmann and density distributions are defined.

Año de publicación:

1996

Keywords:

    Fuente:

    scopusscopus

    Tipo de documento:

    Article

    Estado:

    Acceso restringido

    Áreas de conocimiento:

    • Química teórica
    • Ingeniería química
    • Optimización matemática

    Áreas temáticas:

    • Química física

    Contribuidores:

    Ramón Carbö-D̈orcaRamón Carbö-D̈orca
    Besalu E.Besalu E.