Concepedia
Journal of Molecular Catalysis A Chemical · 2006 · 31 citations · 50 references
Hydrodechlorination ReactivityOrganometallic CatalysisCatalysisChemistryHalogenationCatalytic Synthesis
50
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
<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 15.3K citations
Electron Density, Innermost Core Electron, Outer Core Orbitals +12
<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 13.5K citations
Transition Metal Chalcogenides, Electron Density, Electronic Excited State +15
<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
Willard R. Wadt, P. Jeffrey Hay · The Journal of Chemical Physics · 1985 · 9.9K citations