Concepedia

Density Functional Theory (DFT) modeling and Monte Carlo simulation assessment of inhibition performance of some carbohydrazide Schiff bases for steel corrosion

I.B. Obot, Savaş Kaya, Cemal Kaya, Burak Tüzün

Physica E Low-dimensional Systems and Nanostructures · 2016 · 221 citations · 24 references

DOI

Concepts

References

24

Density-functional theory of atoms and molecules

James D. Patterson · Annals of Nuclear Energy · 1989 · 12.6K citations

, , +12

<b>Hard and Soft Acids and Bases</b>

Ralph G. Pearson · Journal of the American Chemical Society · 1963 · 10.2K citations

, , +5

Electrophilicity Index

Robert G. Parr, László von Szentpály, Shubin Liu · Journal of the American Chemical Society · 1999 · 7.3K citations

, , +3

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

Robert G. Parr, Weitao Yang · Journal of the American Chemical Society · 1984 · 3.6K citations

, , +8

Absolute electronegativity and hardness: application to inorganic chemistry

Ralph G. Pearson · Inorganic Chemistry · 1988 · 3.4K citations

, , +5