Non-linear Terms &amp Variational Approach in Quantum QSPR

Byline: Ramon Carbo-Dorca (1) Keywords: quantum QSPR; molecular similarity; non-linear QQSPR; stochastic similarity matrices; Jacobi rotations; variational QQSPR Abstract: The theoretical results presented in this work point out that quantitative structure--properties relationslips (QSPR) can be appropriately founded within the theoretical background of quantum mechanics. In this way, the deducible quantum QSPR (QQSPR) framework and the associated fundamental equation, furnish with a causal backup the structure--properties relationships old problem. Moreover, they also provide algorithms to obtain in a general manner, up to any approximation level and even from a variational point of view, unbiased and universal causal QSPR models for any chosen quantum object set. Author Affiliation: (1) Institut de Quimica Computacional, Universitat de Girona, Girona, 17071, Catalonia, Spain Article History: Registration Date: 27/10/2004