Concepedia

Exploring the effectiveness of two triazole derivatives as copper corrosion inhibitors in NaCl solution: A combined approach of quantitative chemistry and dynamic molecular simulations

Mohammed Lasri, Mourad Fawzi, Othmane Zakir, A. Hasnaoui, Rachid Idouhli, Mohamed Maatallah, Khadiri Mohyeddine, My Youssef Ait Itto, Aziz Auhmani, Abdesselam Abouelfida

Journal of Molecular Structure · 2024 · 31 citations · 56 references

DOI

Concepts

References

56

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 · 98.6K citations

, , +14

Absolute hardness: companion parameter to absolute electronegativity

Robert G. Parr, Ralph G. Pearson · Journal of the American Chemical Society · 1983 · 7.6K citations

, , +16

Hardness, softness, and the fukui function in the electronic theory of metals and catalysis.

Robert G. Parr · Proceedings of the National Academy of Sciences · 1985 · 1.7K citations · Full text

Copper(I)-Catalyzed Synthesis of Azoles. DFT Study Predicts Unprecedented Reactivity and Intermediates

Fahmi Himo, Timothy Lovell, Robert Hilgraf et al. · Journal of the American Chemical Society · 2004 · 1.7K citations

, , +11

Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules

Jens Antony, Stefan Grimme · Physical Chemistry Chemical Physics · 2006 · 500 citations