Tag: Ab Initio

4 documents

Heterocyclic dyes displaying excited-state intramolecular proton- transfer reactions (ESIPT): computational study of the substitution effect on the electronic absorption spectra of 2-(2Ј-hydroxyphenyl)-1,3-benzoxazole derivatives

Heterocyclic dyes displaying excited-state intramolecular proton-transfer reactions (ESIPT): computational study of the substitution effect on the electronic absorption spectra of 2-(2′-hydroxyphenyl)-1,3-benzoxazole derivatives

Geometry, solvent, and polar effects on the relationship between calculated core-electron binding energy shifts (ΔCEBE) and Hammett substituent (σ) constants

Core Electron Binding Energy (CEBE) as Descriptors in Quantitative Structure–Activity Relationship (QSAR) Analysis of Cytotoxicities of a Series of Simple Phenols

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