Concepedia
Chemical Physics Letters · 2004 · 60 citations · 26 references
Natural SciencesChemistryPhysicsComputational ChemistryMolecular PhysicsNuclear PhysicsDensity Functional TheoryMagnetic Resonance SpectroscopyMagnetic SusceptibilityEnergy Density FunctionalExchange-correlation FunctionalsShielding Calculations
26
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Carlo Adamo, Vincenzo Barone · The Journal of Chemical Physics · 1999 · 18.9K citations
Natural Sciences, Chemistry, Physics +9
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
Jianmin Tao, John P. Perdew, Viktor N. Staroverov et al. · Physical Review Letters · 2003 · 7.1K citations · Full text
Natural Sciences, Chemistry, Physics +17
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
Matthias Ernzerhof, Gustavo E. Scuseria · The Journal of Chemical Physics · 1999 · 5.4K citations
Natural Sciences, Chemistry, Physics +16
A comparison of models for calculating nuclear magnetic resonance shielding tensors
James R. Cheeseman, Gary W. Trucks, Todd A. Keith et al. · The Journal of Chemical Physics · 1996 · 2.3K citations
Natural Sciences, Chemistry, Physics +10
Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation
John P. Perdew, Stefan Kurth, Aleš Zupan et al. · Physical Review Letters · 1999 · 882 citations