Concepedia
Journal of Molecular Modeling · 2014 · 19 citations · 67 references
Inorganic ChemistryNovel RuEngineeringCoordination ComplexMolecular BiologyMolecular ComplexUv–vis Absorption SpectrumBiomolecular Engineering
67
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 M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 29.2K citations · Full text
New Functionals, Complementary Functionals, Engineering +16
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
R. Krishnan, J. Stephen Binkley, Rolf Seeger et al. · The Journal of Chemical Physics · 1980 · 17.1K citations