Concepedia

Density functional theory study of imidazole, benzimidazole and 2-mercaptobenzimidazole adsorption onto clean Cu(111) surface

Shuangqing Sun, Yufeng Geng, Li Tian, Shenghui Chen, Youguo Yan, Songqing Hu

Corrosion Science · 2012 · 116 citations · 37 references

DOI

Concepts

References

37

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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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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From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.9K citations · Full text

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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

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The surface energy of metals

Levente Vitos, A. V. Ruban, H. L. Skriver et al. · Surface Science · 1998 · 2.7K citations

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