Chemical Engineering Journal · 2018 · 94 citations · 53 references
Natural SciencesMaterials EngineeringMaterials ScienceMaterials ChemistryPhysical ChemistrySolid-state ChemistryAb Initio MethodsDensity Functional TheoryInterface PhysicsSolid-gas InterfacesSurface PhysicsSurface ReactivityInteraction Mechanism AnalysisInteraction Mechanism ClassificationMechanism-based Interaction AnalysisTitanium Oxides
53
Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
Projector augmented-wave method
Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations
Natural Sciences, Chemistry, Physics +17
<i>Ab initio</i>molecular dynamics for liquid metals
Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations
Natural Sciences, Chemistry, Physics +17