Concepedia

Single-atom catalytic N2 fixation with integrated descriptors on a novel π-π conjugated graphitic carbon nitride (g-C13N15) platform obtained by self-doping design: Prediction of ultrahigh activity and desirable selectivity

Yali Lu, Chunyao Fang, Qiang Zhang, Zongjin Hu, Yanlei Wu, Chenglong Shi, Jingcheng Xu, Yuanrui Li

Journal of Power Sources · 2024 · 18 citations · 51 references

DOI

Concepts

References

51

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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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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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 · 21.2K citations

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