Toward a universal quantum QSPR operator

Abstract:

This article presents a discussion about the formalism, which might be associated to a general Quantum quantitative structure–properties relations operator, appearing in a Boltzmann-like exponential form, which is based in turn on the definition of the concept of thermal voltage, applied to thermally scaled electronic density functions. Three practical numerical examples are presented, corresponding to the calculation of the polarization angle in assorted chiral molecules, the estimation of fish toxicity for perchlorobenzene within the set of chlorobenzenes and a typical quantum QSAR study on the popular Cramer steroid set.

Año de publicación:

2018

Keywords:

• Quantum Similarity
• quantum quantitative structure–properties relations
• quantum molecular polyhedra
• quantum quantitative structure–properties relations operator
• electronic density function thermal scaling
• thermal voltage

Fuente:

scopus