Unraveling Bonding Mechanisms and Electronic Structure of Pyridine Oximes on Fe(110) Surface: Deeper Insights from DFT, Molecular Dynamics and SCC-DFT Tight Binding Simulations.

Lgaz, Hassane; Lee, Han-Seung; Kaya, Savas; Salghi, Rachid; Ibrahim, Sobhy M; Chafiq, Maryam; Bazzi, Lahcen; Ko, Young Gun

Lgaz, Hassane; Lee, Han-Seung; Kaya, Savas; Salghi, Rachid; Ibrahim, Sobhy M; Chafiq, Maryam; Bazzi, Lahcen; Ko, Young Gun.

Afiliación

Lgaz H; Innovative Durable Building and Infrastructure Research Center, Center for Creative Convergence Education, Hanyang University ERICA, 55 Hanyangdaehak-ro, Sangrok-gu, Ansan-si 15588, Gyeonggi-do, Republic of Korea.
Lee HS; Department of Architectural Engineering, Hanyang University-ERICA, 55 Hanyangdaehak-ro, San-grok-gu, Ansan-si 15588, Gyeonggi-do, Republic of Korea.
Kaya S; Department of Pharmacy, Health Services Vocational School, Sivas Cumhuriyet University, Sivas 58140, Turkey.
Salghi R; Laboratory of Applied Chemistry and Environment, Applied Science National School (ENSA), University Ibn Zohr, P.O. Box 1136, Agadir 80000, Morocco.
Ibrahim SM; Laboratoire de Génie Industriel, de l'Énergétique et de l'Environnement (LGI2E), SupMTI, Rabat 10000, Morocco.
Chafiq M; Department of Biochemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
Bazzi L; Materials Electrochemistry Group, School of Materials Science and Engineering, Yeungnam University, Gyeongsan 38541, Gyeongsangbuk-do, Republic of Korea.
Ko YG; Laboratoire de Génie Industriel, de l'Énergétique et de l'Environnement (LGI2E), SupMTI, Rabat 10000, Morocco.

Molecules ; 28(8)2023 Apr 18.

Article en En | MEDLINE | ID: mdl-37110779

Palabras clave

DFT; SCC-DFTB; adsorption; computational methods; corrosion inhibitor; density of states; oxime; pyridine

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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: Molecules Asunto de la revista: BIOLOGIA Año: 2023 Tipo del documento: Article

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