Theoretical study on the effect of corrosion inhibitors of a plant extract

Nour el houda Bacha, Auteur ; Mohamed Sellami, Directeur de thèse | Biskra [Algérie] : Faculté des Sciences Exactes et des Sciences de la Nature et de la Vie, Université Mohamed Khider | 2023

DFT-derived global reactivity descriptors, Mulliken charges, and SAR parameters have been calculated in aqueous phase at DFT/B3LYP/6-31G theoretical level to bridge the gap between the effect of electronic properties at the molecular level and[...]

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