Concepedia
Solid State Ionics · 2001 · 291 citations · 15 references
Natural SciencesChemistryPhysicsComputational ChemistryMolecular PhysicsAb Initio MethodsIntermolecular ForcesMolecular DynamicsAb Initio CalculationsAb Initio Molecular DynamicsAb Initio Reaction DynamicsImidazole ChemistryIon DiffusionIon Diffusion Mechanisms
15
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 · 100.1K citations
Natural Sciences, Chemistry, Physics +17
Density-functional exchange-energy approximation with correct asymptotic behavior
Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations
Canonical dynamics: Equilibrium phase-space distributions
William G. Hoover · Physical review. A, General physics · 1985 · 23.3K citations
Natural Sciences, Physics, Dynamical Systems +14
A unified formulation of the constant temperature molecular dynamics methods
Shūichi Nosé · The Journal of Chemical Physics · 1984 · 18.9K citations · Full text
Natural Sciences, Chemistry, Physics +15
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
C. Hartwigsen, Stefan Goedecker, Jürg Hutter · Physical review. B, Condensed matter · 1998 · 4.4K citations · Full text
Natural Sciences, Chemistry, Physics +14