Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships (QSPR)

Abstract:

Quantum molecular similarity measures (QMSM) are succinctly described and justified as a tool to obtain ordered patterns within a given set of molecular electronic structures. The nature of QMSM appears also to establish the way leading towards a discrete representation of a given electronic structure, when using a quantum mechanical framework, in the form of some n-dimensional column vector. As a consequence, quantitative structure-properties relationships (QSPR) can be considered, in general, to be coincident with a procedure to obtain the discrete approximate representation vector elements of some unknown operator whose expectation values can be associated with a chosen observed experimental property value. © 1995 J.C. Baltzer AG, Science Publishers.

Año de publicación:

1995

Keywords:

Fuente:

scopus