Concepedia

First-cycle voltage hysteresis in Li-rich 3d cathodes associated with molecular O2 trapped in the bulk

Robert A. House, Gregory J. Rees, Miguel A. Pérez‐Osorio, John‐Joseph Marie, Édouard Boivin, Alex W. Robertson, Abhishek Nag, Mirian García‐Fernández, Ke‐Jin Zhou, Peter G. Bruce

Nature Energy · 2020 · 551 citations · 48 references

DOI

Concepts

References

48

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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Projector augmented-wave method

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

, , +17

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi, Stefano Baroni, Nicola Bonini et al. · Journal of Physics Condensed Matter · 2009 · 28.8K citations · Full text

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Hybrid functionals based on a screened Coulomb potential

Jochen Heyd, Gustavo E. Scuseria, Matthias Ernzerhof · The Journal of Chemical Physics · 2003 · 19.2K citations

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Modelling one‐ and two‐dimensional solid‐state NMR spectra

Dominique Massiot, Franck Fayon, Mickaël Capron et al. · Magnetic Resonance in Chemistry · 2001 · 4.2K citations

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