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

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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Bibliographic Details
Main Authors: Hassane Lgaz, Han-seung Lee, Savaş Kaya, Rachid Salghi, Sobhy M. Ibrahim, Maryam Chafiq, Lahcen Bazzi, Young Gun Ko
Format: Article
Language:English
Published: MDPI AG 2023-04-01
Series:Molecules
Subjects:
pyridine
oxime
DFT
SCC-DFTB
computational methods
corrosion inhibitor
Online Access:https://www.mdpi.com/1420-3049/28/8/3545

Internet

https://www.mdpi.com/1420-3049/28/8/3545

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