Concepedia

Experimental and detailed DFT/MD simulation of α-aminophosphonates as promising corrosion inhibitor for XC48 carbon steel in HCl environment

Ouahiba Moumeni, Mouna Mehri, Rachida Kerkour, Abir Boublia, Fouad Mihoub, Khallil Rebai, Azmat Ali Khan, Alessandro Erto, Ahmad S. Darwish, Tarek Lemaoui,

Journal of the Taiwan Institute of Chemical Engineers · 2023 · 98 citations · 90 references

DOI

Concepts

References

90

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

Chemistry with ADF

G. te Velde, F. Matthias Bickelhaupt, Evert Jan Baerends et al. · Journal of Computational Chemistry · 2001 · 10K citations

, , +17

COMPASS:  An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds

Huai Sun · The Journal of Physical Chemistry B · 1998 · 5.9K citations

, , +17

Absolute electronegativity and hardness correlated with molecular orbital theory

Ralph G. Pearson · Proceedings of the National Academy of Sciences · 1986 · 1.7K citations · Full text

, , +16