Concepedia
Journal of Catalysis · 2010 · 570 citations · 65 references
Natural SciencesChemical EngineeringChemistryCatalysisEnzyme MechanismOrganic ChemistryCatalytic MechanismsOrganic SynthesisReaction MechanismsRetrosynthetic AnalysisC-h Bond ActivationFischer-tropsch SynthesisOrganic Reaction MechanismsSupported Fischer-tropsch Catalysts
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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 · 74.7K citations
Natural Sciences, Chemistry, Materials Science +14
Special points for Brillouin-zone integrations
Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations
Natural Sciences, Physics, Computational Electromagnetics +6
An Algorithm for Least-Squares Estimation of Nonlinear Parameters
Donald W. Marquardt · Journal of the Society for Industrial and Applied Mathematics · 1963 · 30.4K citations
Natural Sciences, Computational Engineering, Optimization +11
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations
Natural Sciences, Physics, Computational Chemistry +13
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 · 22K citations
Natural Sciences, Chemistry, Physics +16