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
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DOI: 10.3390/molecules28083545
Abstract: 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… read more here.
Keywords: molecular dynamics; surface; pyridine oximes; tight binding ... See more keywords