DFT-guided design and experimental validation of small molecules to fight against mild steel corrosion: Chemical synthesis and extensive evaluation of 4 small enones as corrosion inhibitors

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Vinícius M. dos Santos, Caio Machado Fernandes, Marcelo T.G. Sampaio, Hebson O.C. Junior, Javier A.C. Velasco, Bryan Fernández Solano, Ali Aldalbahi, Leonardo X. Alvarez, Hassane Lgaz, Eduardo A. Ponzio

Colloids and Surfaces A: Physicochemical and Engineering Aspects, vol. 726, 2025

Integrating experimental and ab initio DFT approaches to evaluate chalcone derivatives as corrosion inhibitors for mild steel in acidic environment

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Vinícius M. dos Santos, Caio Machado Fernandes, Marcelo T.G. Sampaio, Kaio R. Lucio, Javier A.C. Velasco, Fanny L. Salazar, Leonardo X. Alvarez, Hassane Lgaz, Eduardo A. Ponzio

Journal of Molecular Liquids, vol. 418, 2025

Atomic-Level Insights into the Adsorption of Methyl-Substituted Quinoxalinones on Fe(110): A Dispersion-Corrected DFT Analysis

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Hassane Lgaz, Ali Aldalbahi, Han-Seung Lee

Molecules, vol. 29, 2024

Exploring sustainable corrosion inhibition of copper in saline environment: An examination of hydroquinazolinones via experimental and ab initio DFT simulations

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Mohammed Oubahou, Mohamed Rbaa, Hassane Lgaz, Driss Takky, Youssef Naimi, Awad A. Alrashdi, Han-seung Lee

Arabian Journal of Chemistry, vol. 17, 2024

Facile preparation of new hydrazone compounds and their application for long-term corrosion inhibition of N80 steel in 15% HCl: An experimental study combined with DFTB calculations

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Hassane Lgaz, Han-seung Lee

Journal of Molecular Liquids, vol. 347, 2022