Computational Modeling: Theoretical Predictive Tools for Designing of Potential Organic Corrosion Inhibitors

Computational modelings have immersed as powerful tools for designing of efficient corrosion inhibitors for several metals in many electrolytes. One of the greatest advantages of the modeling techniques is that effectiveness of compounds to be used as inhibitors towards metallic corrosion inhibition can be theoretically derived before their chemical synthesis. Quantum chemical calculations using density functional theory (DFT) gives informations...