Concepedia

Unveiling the intricacies of steel corrosion induced by chloride: Insights from reactive molecular dynamics simulation

Fangmin Shen, Minhao Li, Guojian Liu, Adri C. T. van Duin, Yunsheng Zhang

Construction and Building Materials · 2024 · 39 citations · 54 references

DOI

Concepts

References

54

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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Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

, , +13

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

, , +17

Special points for Brillouin-zone integrations

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

, , +6

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

, , +15