Concepedia

Use of Rosa canina fruit extract as a green corrosion inhibitor for mild steel in 1 M HCl solution: A complementary experimental, molecular dynamics and quantum mechanics investigation

Zahra Sanaei, Mohammad Ramezanzadeh, Ghasem Bahlakeh, Bahram Ramezanzadeh

Journal of Industrial and Engineering Chemistry · 2018 · 292 citations · 67 references

DOI

Concepts

References

67

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

Self-Consistent Equations Including Exchange and Correlation Effects

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

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The influence of polarization functions on molecular orbital hydrogenation energies

P. C. Hariharan, John A. Pople · Theoretical Chemistry Accounts · 1973 · 15.7K citations

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