Concepedia

Active and stable Fe-based catalyst, mechanism, and key role of alkali promoters in ammonia synthesis

Walid Al Maksoud, Natalia Morlanés, Moussab Harb, Rafia Ahmad, Samy Ould‐Chikh, Dalaver H. Anjum, Mohamed Nejib Hedhili, Bedour E. Al-Sabban, Khalid Albahily, Luigi Cavallo,

Journal of Catalysis · 2020 · 47 citations · 64 references

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64

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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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 · 120.5K citations

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Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

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From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

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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

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