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DMol3/COSMO-RS prediction of aqueous solubility and reactivity of selected Azo dyes: Effect of global orbital cut-off and COSMO segment variation

Author: Wahab, OO ; Olasunkanmi, LO ; Govender, Krishna ; Govender, PP Date: Jan 2018 Aqueous solubility and reactivity of four azo dyes were investigated by DMol3/COSMO-RS calculation to examine the effects of global orbital cut-off and COSMO segment variation on the accuracies of theoretical solubility and reactivity. The ... Read more

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Browsing by Subject "COSMO segment and global orbital cutoff"

Browsing by Subject "COSMO segment and global orbital cutoff"

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