Concepedia

Density functional theory calculations of hydrogen adsorption on Ti-, Zn-, Zr-, Al-, and N-doped and intrinsic graphene sheets

Hongping Zhang, Xuegang Luo, Xiaoyang Lin, Xiong Lu, Yang Leng

International Journal of Hydrogen Energy · 2013 · 107 citations · 33 references

DOI

Concepts

References

33

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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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations

, , +17

From molecules to solids with the DMol3 approach

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

, , +12

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

Hardness conserving semilocal pseudopotentials

B. Delley · Physical review. B, Condensed matter · 2002 · 1.8K citations · Full text

, , +13