Molecular-Level Insight into Cr/Silica Phillips-Type Catalysts: Polymerization-Active Mononuclear Chromium Sites

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

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

John P. Perdew · Physical review. B, Condensed matter · 1986 · 18.7K citations

Natural Sciences, Physics, Condensed Matter Physics +11

Towards an order- N DFT method

Célia Fonseca Guerra, J. G. Snijders, G. te Velde et al. · Theoretical Chemistry Accounts · 1998 · 2.8K citations

Natural Sciences, Chemistry, Physics +11

Physical organic chemistry

Journal of the Franklin Institute · 1956 · 2K citations