Coadsorption of K and CO on Pd clusters: a density functional study

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 61.8K citations · Full text

Quantum Dynamic, Dynamic Equilibrium, Engineering +16

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 · 20.4K citations · Full text

Quantum Liquid, Correlation Energy, Engineering +16

Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation

Nathalie Godbout, Dennis R. Salahub, Jan Andzelm et al. · Canadian Journal of Chemistry · 1992 · 3K citations

Engineering, Part I. Boron, Magnetic Resonance +20

On some approximations in applications of <i>X</i>α theory

Brett I. Dunlap, John Connolly, John R. Sabin · The Journal of Chemical Physics · 1979 · 1.5K citations

X-ray Spectroscopy, Engineering, Computational Chemistry +17

Infrared reflection-absorption spectroscopy of adsorbed molecules

F. Michael Hoffmann · Surface Science Reports · 1983 · 1.1K citations

Natural Sciences, Spectroscopy, Adsorbed Molecules +5