Concepedia

Cooperative CO2-to-ethanol conversion via enriched intermediates at molecule–metal catalyst interfaces

Fengwang Li, Yuguang Li, Ziyun Wang, Jun Li, Dae‐Hyun Nam, Yanwei Lum, Mingchuan Luo, Xue Wang, Adnan Ozden, Sung‐Fu Hung,

Nature Catalysis · 2019 · 700 citations · 56 references

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56

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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