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A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

Takeshi Yanai, David P. Tew, Nicholas C. Handy · Chemical Physics Letters · 2004 · 14.8K citations

Natural Sciences, Chemistry, Physics +12

Density-functional theory of atoms and molecules

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

Natural Sciences, Chemistry, Physics +12

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

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Density-Functional Theory for Time-Dependent Systems

Erich Runge, E. K. U. Gross · Physical Review Letters · 1984 · 8.8K citations

Natural Sciences, Mathematics, Physics +14

Absolute hardness: companion parameter to absolute electronegativity

Robert G. Parr, Ralph G. Pearson · Journal of the American Chemical Society · 1983 · 7.8K citations

Natural Sciences, Chemistry, Inorganic Chemistry +6