Concepedia

Reversible adsorption/desorption of the formaldehyde molecule on transition metal doped graphene by controlling the external electric field: first-principles study

Tong Zhang, Hao Sun, Fengdi Wang, Wanqiao Zhang, Junmei Ma, Shuwei Tang, Hongwei Gong, Jingping Zhang

Theoretical Chemistry Accounts · 2017 · 11 citations · 25 references

DOI

Concepts

References

25

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

, , +16

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

Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation

John P. Perdew · Physical review. B, Condensed matter · 1986 · 4.3K citations

, , +13

Adsorption of formaldehyde molecule on the intrinsic and Al-doped graphene: A first principle study

Mei Chi, Ya‐Pu Zhao · Computational Materials Science · 2009 · 262 citations · Full text

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