Computational simulation of the molecular structure of some triazoles as inhibitors for the corrosion of metal surface

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

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

Natural Sciences, Chemistry, Physics +17

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

Axel D. Becke · The Journal of Chemical Physics · 1993 · 16.4K citations

Natural Sciences, Chemistry, Physics +11

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

Michael J. S. Dewar, Eve G. Zoebisch, Eamonn F. Healy et al. · Journal of the American Chemical Society · 1985 · 13.1K citations

Natural Sciences, Chemistry, Physics +10

Density-functional thermochemistry. I. The effect of the exchange-only gradient correction

Axel D. Becke · The Journal of Chemical Physics · 1992 · 3.9K citations

Natural Sciences, Chemistry, Physics +17

Absolute electronegativity and hardness: application to inorganic chemistry

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

Natural Sciences, Chemistry, Inorganic Chemistry +5