DFT, Fukui indices, and molecular dynamic simulation studies on corrosion inhibition characteristics: a review
Nur Zalin Khaleda Razali, Wan Hassan, Sheikh Ahmad Izaddin Sheikh Mohd Ghazali, Siti Noriah Mohd Shotor, Nur Nadia Dzulkifli
Topics & Concepts
Density functional theoryHOMO/LUMOAdsorptionFukui functionComputational chemistryMolecular dynamicsChemistryMetalReactivity (psychology)Molecular orbitalChemical physicsMoleculePhysical chemistryMaterials scienceOrganic chemistryAlternative medicinePathologyCatalysisMedicineElectrophileCorrosion Behavior and InhibitionHydrogen embrittlement and corrosion behaviors in metalsConcrete Corrosion and Durability