## Quantum quantitative structure-properties relations (QQSPR): Origins and algorithms related to the algebraic representation of molecular sets

Ramon Carbó-Dorca

Instituto de Quimica Computacional, Universidad de Girona, Girona, Espagne.

Jeudi 30 Janvier 2014, 11^{h}00

Bibliothèque du LCT, tour 12-13, 4e étage

The genesis of the quantum mechanical quantitative structure-properties relations (QSPR) is developed. Starting from a molecular set, represented by a one to one correspondence of a set of density functions (DF) of quantum mechanical origin, then a simple algorithm based on origin shifts can be described to obtain quantum QSPR (QQSPR) functionals, permitting in turn to evaluate unknown properties of added molecular structures. Among other characteristics, QQSPR algorithms overcome the dimensionality paradox, which haunts the classical QSPR procedures.