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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

The development of corrosion inhibitors with outstanding performance is a never-ending and complex process engaged in by researchers, engineers and practitioners. The computational assessment of organic corrosion inhibitors’ performance is a crucial step towards the design of new task-specific mater...

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Detalles Bibliográficos
Autores principales:	Lgaz, Hassane, Lee, Han-seung, Kaya, Savaş, Salghi, Rachid, Ibrahim, Sobhy M., Chafiq, Maryam, Bazzi, Lahcen, Ko, Young Gun
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10141362/ https://www.ncbi.nlm.nih.gov/pubmed/37110779 http://dx.doi.org/10.3390/molecules28083545

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