Open AccessGeneration of electron density derived TAE (Transferable Atom Equivalent) descriptors for Materials QSPR (Quantitative Structure Property Relationship) modeling for metal containing systems.
Author(s) -
Tyree Ratcliff,
Benjamin Kaufold,
Curt M. Breneman
Publication year - 2018
Publication title -
frontiers in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.027
H-Index - 52
ISSN - 2296-2646
DOI - 10.3389/conf.fchem.2018.01.00044
Subject(s) - quantitative structure–activity relationship , atom (system on chip) , chemistry , molecular descriptor , computational chemistry , polarizability , molecule , density functional theory , electron density , applicability domain , chemical physics , computer science , electron , stereochemistry , physics , organic chemistry , quantum mechanics , embedded system