Concepedia

Dissociation and diffusion of hydrogen on defect-free and vacancy defective Mg (0001) surfaces: A density functional theory study

Zongying Han, Haipeng Chen, Shixue Zhou

Applied Surface Science · 2016 · 48 citations · 50 references

DOI

Concepts

References

50

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

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Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.9K citations

, , +14

An all-electron numerical method for solving the local density functional for polyatomic molecules

B. Delley · The Journal of Chemical Physics · 1990 · 10.5K citations · Full text

, , +15

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

Graeme Henkelman, Hannes Jónsson · The Journal of Chemical Physics · 2000 · 9.4K citations

, , +17

Hydrogen-storage materials for mobile applications

L. Schlapbach, Andreas Züttel · Nature · 2001 · 8.7K citations · Full text

, , +12