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Toward a universal quantum QSPR operator
Author(s) -
CarbóDorca Ramon
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25602
Subject(s) - quantitative structure–activity relationship , formalism (music) , exponential function , quantum , statistical physics , operator (biology) , boltzmann constant , set (abstract data type) , computational chemistry , computer science , mathematics , theoretical physics , chemistry , quantum mechanics , physics , mathematical analysis , machine learning , art , musical , biochemistry , repressor , transcription factor , visual arts , gene , programming language
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.