Concepedia

The Reduction-Coupled Oxo Activation (ROA) Mechanism Responsible for the Catalytic Selective Activation and Functionalization of n-Butane to Maleic Anhydride by Vanadium Phosphate Oxide

Mu‐Jeng Cheng, William A. Goddard, Ross Fu

Topics in Catalysis · 2014 · 43 citations · 46 references

Concepts

Oxygen Reduction ReactionEngineeringBiochemistryNatural SciencesMaleic AnhydrideReduction-coupled Oxo ActivationOrganic ChemistryCatalysisMolecular CatalysisChemistryRedox ChemistryVanadium Phosphate OxideCatalytic Synthesis

References

46

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text

Numerical Analysis, Engineering, Machine Learning +19

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 68.3K citations

Numerical Analysis, Spectral Theory, Wave Vector +19

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 29.9K citations

Materials Science, New Density Functional, Chemical Engineering +14

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.6K citations

Engineering, First-principles Pseudopotentials, Functional Analysis +19

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

Graeme Henkelman, Blas P. Uberuaga, Hannes Jónsson · The Journal of Chemical Physics · 2000 · 20.4K citations

Engineering, Mechanical Engineering, Computational Chemistry +22