Theoretical investigation on corrosion inhibition efficiency of some amino acid compounds

• Published in: Computational and theoretical chemistry Vol. 1225; p. 114177
• Main Authors: Rasul, Hazhar Hamad, Mamad, Dyari Mustafa, Azeez, Yousif Hussein, Omer, Rebaz Anwar, Omer, Karzan A.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.07.2023
• Subjects: Chemical reactivity; Corrosion inhibition; DFT; Fukui function; Monte Carlo; Fukui function; DFT; Corrosion inhibition; Monte Carlo; Chemical reactivity

[Display omitted] •Used the DFT approach to do quantum calculations of energy, shape, and optoelectronic properties of amino acid compounds.•Calculated some physical parameters which are related to the inhibitor activity of amino acid compounds.•Determined chemical reactivity and thermodynamic chara...