Concepedia
Chemical Physics Letters · 1996 · 47 citations · 35 references
Materials ScienceInorganic ChemistryEngineeringHydrogen TransitionNatural SciencesCase StudyFirst-row Transition MetalsQuantum ChemistryHydrogenChemistryCationic HydridesMetal Chain Compound
35
Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke · The Journal of Chemical Physics · 1993 · 101.1K citations
Electron Density, Chemical Thermodynamics, Engineering +13
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
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
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 21.7K citations
Engineering, Proton-coupled Electron Transfer, Computational Chemistry +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