Fe(110)Validated
1 M HCl · 3 molecules
Major Arghel (Solenostemma argel) flavonoid aglycones vs mild steel (Fe(110)) in 1 M HCl.
Validated againstMohammed, Corrosion Inhibition of Steel in Acidic Medium by Herbs Extract (MSc, Alexandria University, 2014); constituents from El-Shiekh et al., Bull. Fac. Pharm. Cairo Univ. 2024.
View report →Fe(110)Validated · qualitative
0.5 M H2SO4 · 1 molecule
Phytic acid vs Q235 mild steel (Fe(110)) in 0.5 M H2SO4 — the fully experiment-validated Chidiebere (2014) DFT+MD anchor; exercises the sulfuric-acid medium and a non-flavonoid inhibitor.
Validated againstChidiebere, Oguzie, Liu, Li, Wang, Corrosion Inhibition of Q235 Mild Steel in 0.5 M H2SO4 Solution by Phytic Acid and Synergistic Iodide Additives, Ind. Eng. Chem. Res. 2014, 53, 7670-7679doi.org/10.1021/ie404382v View report →Fe(110)Partial · quantitative
1 M HCl · 3 molecules
Three 3-methyl-1-phenyl-pyrazolo[3,4-d]pyrimidin-4-yloxy propanoate derivatives (acid / amide / ethyl-ester lead) vs carbon steel (Fe(110)) in HCl — a same-level (B3LYP/6-311++G(d,p)) numeric cross-check of the multiscale DFT/MC/MD blueprint.
Validated againstAwad, Abdel Halim, Atlam, Fawzy, A multiscale computational investigation for protection of carbon steel surface by pyrazolo-pyrimidine derivatives, Sci. Rep. 15:32576 (2025),doi.org/10.1038/s41598-025-19022-6 View report →Al(111)Partial · quantitative
1 M HCl · 2 molecules
Trimethoprim (TMP) and sulfamethoxazole (SMX), the co-trimoxazole antibiotic pair, vs aluminium (Al(111)) in 1 M HCl. The first non-Fe validation case: a same-level (B3LYP/6-311++G(d,p)) numeric cross-check that exercises the fcc(111) slab and the Al work function.
Validated againstOdozi, Mchihi, Olasunkanmi, Abujah, DFT, Monte Carlo, molecular dynamics, electrochemical, and weight loss study on corrosion inhibition of aluminum by trimethoprim and sulfamethoxazole in HCl, Extreme Materials 2 (2026) 100027,doi.org/10.1016/j.exm.2026.100027 View report →Cu(111)Validated · qualitative
1 M HNO3 · 4 molecules
Four tetrazole derivatives (1H-tetrazole, 5-amino, 5-phenyl, 1-phenyl-5-mercapto) vs copper (Cu(111)) in acidic medium. A second non-Fe validation case: the mercapto / phenyl substituent series whose reactivity ordering tracks the measured inhibition efficiencies, exercising the fcc(111) slab and the Cu work function.
Validated againstBourzi, Oukhrib, El Ibrahimi, Abou Oualid, Abdellaoui, Balkard, Hilali, El Issami, Understanding of anti-corrosive behavior of some tetrazole derivatives in acidic medium: adsorption on Cu(111) surface using quantum chemical calculations and Monte Carlo simulations, Surface Science 702 (2020) 121692,doi.org/10.1016/j.susc.2020.121692 View report →Cu(111)Partial · qualitative
1 M HCl · 5 molecules
Five novel pyrazolylnucleosides (a 2-deoxyribofuranosyl pyrazole with a cyanomethyl arm and a 4-X-phenyl group, X = CH3 / OCH3 / F / Cl / Br) vs copper (Cu(111)) in acidic medium. The fuller non-Fe case: DFT + MC + MD with a clean metal-heteroatom RDF, exercising the MD/RDF path on copper.
Validated againstOukhrib, Abdellaoui, Berisha, Abou Oualid, Halili, Jusufi, Ait El Had, Bourzi, El Issami, Asmary, Parmar, Len, DFT, Monte Carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on Cu(111) surface in acidic media, Scientific Reports 11 (2021) 3771,doi.org/10.1038/s41598-021-82927-5 View report →