Theoretical study on a new active species for the Pd(II)-catalyzed Mizoroki–Heck reaction

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

Natural Sciences, Chemistry, Physics +17

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Thom H. Dunning · The Journal of Chemical Physics · 1989 · 31.7K citations

Natural Sciences, Chemistry, Physics +17

Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.9K citations

Natural Sciences, Physics, Computational Physics +14

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 15.5K citations

Natural Sciences, Chemistry, Physics +15

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon

David E. Woon, Thom H. Dunning · The Journal of Chemical Physics · 1993 · 9.5K citations

Natural Sciences, Chemistry, Physics +14