Concepedia

Theoretical investigations of adsorption and sensing properties of M2Pc (M=Cr, Mo) monolayers towards volatile organic compounds

Junhui Li, Yifu Zhang, Huihui Xiong, Gengfeng Deng, Lei Gan

Colloids and Surfaces A Physicochemical and Engineering Aspects · 2025 · 21 citations · 50 references

DOI

Concepts

References

50

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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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

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Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

Bjørk Hammer, L. B. Hansen, Jens K. Nørskov · Physical review. B, Condensed matter · 1999 · 8.2K citations · Full text

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