Concepedia
Catalysis Today · 2012 · 227 citations · 61 references
Materials ScienceInorganic ChemistryChemical EngineeringCatalytic MaterialEngineeringCu–ssz-13 Exchange SitesHeterogeneous CatalysisOperando X-ray AbsorptionCatalysisChemistryDft CharacterizationCatalytic Process
61
Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set
Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 116.1K citations
Numerical Analysis, Engineering, Computational Chemistry +17
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 80.7K citations
Optical Materials, Engineering, Acoustic Metamaterial +18
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 72.1K citations
Semiconductors, Engineering, Physics +9
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter · 1992 · 21.7K citations
Engineering, Computational Chemistry, Chemistry +16
Advanced inorganic chemistry
Choice Reviews Online · 1999 · 14.3K citations
Inorganic Chemistry, Chemical Engineering, Engineering +8