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Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: An overview

Corrosion Science · 2015 · Vol. 99 · pp. 1–30

I.B. Obot✉(King Fahd University of Petroleum and Minerals)Digby D. Macdonald(University of California, Berkeley)Zuhair M. Gasem(King Fahd University of Petroleum and Minerals)

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Corrosion Behavior and Inhibition Concrete Corrosion and Durability Hydrogen embrittlement and corrosion behaviors in metalsCorrosionDensity functional theoryBiochemical engineeringReactivity (psychology)Computer scienceNanotechnologyMaterials scienceCombinatorial chemistryComputational chemistryChemistry

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References

Organic sulphur-containing compounds as corrosion inhibitors for mild steel in acidic media: correlation between inhibition efficiency and chemical structure

Applied Surface Science · 2004 · 500 citations

A new mixing of Hartree–Fock and local density-functional theories

The Journal of Chemical Physics · 1993 · 16,288 citations

Passivity–the key to our metals-based civilization

Pure and Applied Chemistry · 1999 · 743 citations

On the HSAB based estimate of charge transfer between adsorbates and metal surfaces

Chemical Physics · 2011 · 368 citations

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Journal of the American Chemical Society · 1963 · 9,992 citations

Absolute hardness: companion parameter to absolute electronegativity

Journal of the American Chemical Society · 1983 · 7,617 citations

Density functional approach to the frontier-electron theory of chemical reactivity

Journal of the American Chemical Society · 1984 · 3,538 citations

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Physical review. B, Condensed matter · 1988 · 98,967 citations

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