Supporting Information The Anti-corrosive Behavior of Benzo-Fused N-Heterocycles: An In‑Silico Study Toward Developing Organic Corrosion Inhibitors Morad M. El-Hendawy, * Asmaa M. Kamel, Mahmoud M. A. Mohamed Department of Chemistry, Faculty of Science, New Valley University, Kharga 72511, Egypt Fig. S1. Optimized geometry, FMOs density distributions, and electrostatic potential (ESP) structures of IQ molecule using DFT/6-311++G (d, p) level of theory. IQ Fig. S2. The most stable configurations for adsorption of the IQ molecule on Fe(110) surface using MC simulations. IQ Fig. S3. The most stable adsorption configurations for the IQ/Fe(110) systems. The length of chemical bonds is shown in the graph. Optimized geometry HOMO LUMO ESP IQ Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is © the Owner Societies 2021