Notes on quantitative structure-property relationships (QSPR), part 3: Density functions origin shift as a source of quantum QSPR algorithms in molecular spaces

• Published in: Journal of computational chemistry Vol. 34; no. 9; pp. 766 - 779
• Main Author: Carbó-Dorca, Ramon
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 05.04.2013; Wiley Subscription Services, Inc
• Subjects: Algorithms; causality in QQSPR; density functions; dimensionality paradox in QSPR; FORTRAN; Geometry; Mathematical functions; Molecular chemistry; molecular quantum similarity; molecular space QSPR; nested do loops; origin shifted DF; QSAR; QSPR; quantum object sets; Quantum physics; quantum QSPR

A general algorithm implementing a useful variant of quantum quantitative structure–property relationships (QQSPR) theory is described. Based on quantum similarity framework and previous theoretical developments on the subject, the present QQSPR procedure relies on the possibility to perform geometr...