Concepedia

Adsorption properties of NO, NH3, and O2 over β-MnO2(110) surface

Baozhong Zhu, Yunlan Sun, Shoulai Yin, Guobo Li, Zhaohui Zi, Tingting Ge, Zicheng Zhu, Mengxing Zhang, Jiaxin Li

Journal of Materials Science · 2018 · 42 citations · 42 references

DOI

Concepts

References

42

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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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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Electron-energy-loss spectra and the structural stability of nickel oxide:  An LSDA+U study

S. L. Dudarev, Gianluigi A. Botton, Sergey Y. Savrasov et al. · Physical review. B, Condensed matter · 1998 · 14.8K citations

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Dipole correction for surface supercell calculations

Lennart Bengtsson · Physical review. B, Condensed matter · 1999 · 2K citations

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A high-throughput infrastructure for density functional theory calculations

Anubhav Jain, Geoffroy Hautier, Charles Moore et al. · Computational Materials Science · 2011 · 1.1K citations

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