Review, Recent advances in the application of Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations to elucidate metal corrosion mechanisms: Recent advances in the application of Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations to elucidate metal corrosion mechanisms. JNA. 2026;2(1):16-35. doi:10.65273/hhit.jna.2026.2.1.024