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Capturing the synergistic effects between corrosion inhibitor molecules using density functional theory and ReaxFF simulations - A case for benzyl azide and butyn-1-ol on Cu surface

Dharmendr Kumar, Vinay Jain, Beena Rai

2021Corrosion Science72 citationsDOI

Topics & Concepts

ReaxFFDensity functional theoryAzideMoleculeHOMO/LUMOComputational chemistryChemistryCorrosionMaterials sciencePhysical chemistryMolecular dynamicsOrganic chemistryInteratomic potentialCorrosion Behavior and InhibitionMachine Learning in Materials ScienceMolecular Junctions and Nanostructures
Capturing the synergistic effects between corrosion inhibitor molecules using density functional theory and ReaxFF simulations - A case for benzyl azide and butyn-1-ol on Cu surface | Litcius