From Lindqvist and Keggin ions to electronically inverse hosts

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

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

S. H. Vosko, L. Wilk, Marwan Nusair · Canadian Journal of Physics · 1980 · 20.7K citations · Full text

Natural Sciences, Physics, Condensed Matter Physics +15

Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure

Evert Jan Baerends, D. E. Ellis, P. Ros · Chemical Physics · 1973 · 3.2K citations

Natural Sciences, Chemistry, Physics +12

Density functional calculations of molecular bond energies

Axel D. Becke · The Journal of Chemical Physics · 1986 · 1.7K citations

Natural Sciences, Chemistry, Physics +15

A new analysis of charge transfer and polarization for ligand–metal bonding: Model studies of Al4CO and Al4NH3

Paul S. Bagus, Klaus Hermann, Charles W. Bauschlicher · The Journal of Chemical Physics · 1984 · 552 citations

Natural Sciences, Chemistry, Materials Science +17