Concepedia
Carbohydrate Research · 2005 · 154 citations · 22 references
Chemical KineticsEngineeringBiochemistryβ-D-xylose Degradation MechanismsPolysaccharideMolecular SimulationMolecular KineticsAcidic Aqueous SolutionMolecular ModelingMolecular DynamicsBiophysicsSolution (Chemistry)
22
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
Efficient pseudopotentials for plane-wave calculations
N. Troullier, José Luı́s Martins · Physical review. B, Condensed matter · 1991 · 15.9K citations
Materials Science, First-principles Norm-conserving Pseudopotentials, Transition Metal Chalcogenides +13
Unified Approach for Molecular Dynamics and Density-Functional Theory
Roberto Car, Michele Parrinello · Physical Review Letters · 1985 · 10.6K citations · Full text
Molecular Solid, Crystalline Silicon, Engineering +15
Mechanism of formation of 5-(hydroxymethyl)-2-furaldehyde from d-fructose and sucrose
Michael Jerry Antal, William Shu Lai Mok, Geoffrey N. Richards · Carbohydrate Research · 1990 · 761 citations
Biosynthesis, Bioorganic Chemistry, Engineering +5