Concepedia

Multiscale computational modeling of phytochemicals for iron corrosion inhibition: Bridging DFT, SCC-DFTB, and molecular dynamics for eco-friendly solutions

Nuha Wazzan, I.B. Obot, Hassane Lgaz, Zaki Safi, Ohoud S. Al−Qurashi

Journal of Molecular Liquids · 2024 · 38 citations · 83 references

References

83

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

Natural Sciences, Chemistry, Physics +17

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

Natural Sciences, Chemistry, Physics +17

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations

Natural Sciences, Chemistry, Visualization +15

<b>Hard and Soft Acids and Bases</b>

Ralph G. Pearson · Journal of the American Chemical Society · 1963 · 10.2K citations

Natural Sciences, Biochemistry, Chemistry +5

Natural population analysis

Alan E. Reed, Robert B. Weinstock, Frank Weinhold · The Journal of Chemical Physics · 1985 · 9.8K citations

Life Sciences, Chemistry, Population Biology +4