How does the integration of amino acids enhance the bonding ability of triazine-based inhibitors with iron surfaces: Insights from SCC-DFTB, COSMO-RS and molecular dynamics simulations
Hassane Lgaz, Dong‐Eun Lee, Ali Aldalbahi, Han‐Seung Lee, Han‐Seung Lee
Topics & Concepts
Molecular dynamicsTriazineChemistryComputational chemistryOrganic chemistrySynthesis and Characterization of Heterocyclic CompoundsCorrosion Behavior and InhibitionMolecular Junctions and Nanostructures