Article ID Journal Published Year Pages File Type
6877588 Journal of Molecular Graphics and Modelling 2015 41 Pages PDF
Abstract
The combination of the DFT based global parameter, viz., charge transfer (ΔN) and a local descriptor, viz., Fukui function (fmax±, maximum value) can explain more than 90% of toxicity for polyhalogenated dibenzo-p-dioxins (PHDDs) and phenols (PHs).
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Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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Toxicity prediction of PHDDs and phenols in the light of nucleic acid bases and DNA base pair interaction
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