Concepedia
Journal of Molecular Structure · 2015 · 16 citations · 36 references
Conformation AnalysisInorganic ChemistryChemical EngineeringEngineeringCoordination ComplexStructure ElucidationComputational ChemistryDft CalculationsChemistryCrystallographySpectra-structure CorrelationInorganic Compound
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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 influence of polarization functions on molecular orbital hydrogenation energies
P. C. Hariharan, John A. Pople · Theoretical Chemistry Accounts · 1973 · 15.5K citations
Polarization Functions, Excited State Property, Engineering +9
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1997 · 14.1K citations · Full text