Effect of aqueous environment in chemical reactivity of monolignols. A New Fukui Function Study

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

Natural Sciences, Chemistry, Physics +13

Density-functional theory of atoms and molecules

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

Natural Sciences, Chemistry, Physics +12

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

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

Natural Sciences, Biochemistry, Chemistry +5

Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

Stanislav Miertuš, Eolo Scrocco, J. Tomasi · Chemical Physics · 1981 · 8.9K citations

Natural Sciences, Chemistry, Computational Chemistry +16

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

Natural Sciences, Chemistry, Computational Chemistry +8