Concepedia

Enhancing the partial oxidation of gasoline with Mo-doped Ni catalysts for SOFC applications: An integrated experimental and DFT study

Qusay Bkour, Fanglin Che, Kyungmin Lee, Chen Zhou, Nusnin Akter, J. Anibal Boscoboinik, Kai Zhao, Jake T. Gray, Steven R. Saunders, M. Grant Norton,

Applied Catalysis B: Environmental · 2020 · 37 citations · 85 references

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85

Generalized Gradient Approximation Made Simple

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

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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 · 72.1K citations

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Special points for Brillouin-zone integrations

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

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<i>Ab initio</i>molecular dynamics for liquid metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 43.6K citations

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Iterative minimization techniques for<i>ab initio</i>total-energy calculations: molecular dynamics and conjugate gradients

M. C. Payne, M. P. Teter, D. C. Allan et al. · Reviews of Modern Physics · 1992 · 9.5K citations

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