A density functional theory study of ethylene adsorption on Ni10(111), Ni13(100) and Ni10(110) surface cluster models and Ni13 nanocluster

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 98.6K citations

Electron Density, Gradient Expansions, Engineering +14

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

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 52.9K citations

Localized Excited State, Engineering, Exchange Energies +17

On the origin of the catalytic activity of gold nanoparticles for low-temperature CO oxidation

Núria López · Journal of Catalysis · 2004 · 1.2K citations

Materials Science, Oxygen Reduction Reaction, Chemical Engineering +10

Exchange holes in inhomogeneous systems: A coordinate-space model

Axel D. Becke, Marc R. Roussel · Physical review. A, General physics · 1989 · 826 citations

Engineering, Kinetic Energy Density, Computational Chemistry +16