Concepedia

Corrosion inhibition of mild steel by 2-(2-methoxybenzylidene) hydrazine-1-carbothioamide in hydrochloric acid solution: Experimental measurements and quantum chemical calculations

Hana Ferkous, Souad Djellali, Rachid Sahraoui, Yacine Benguerba, Hamza Behloul, Alaaddin Çukurovalı

Journal of Molecular Liquids · 2020 · 83 citations · 61 references

References

61

Equation of State Calculations by Fast Computing Machines

N. Metropolis, Arianna W. Rosenbluth, M. N. Rosenbluth et al. · The Journal of Chemical Physics · 1953 · 37.1K citations

Computing, Computer Engineering, Computer Science +9

An all-electron numerical method for solving the local density functional for polyatomic molecules

B. Delley · The Journal of Chemical Physics · 1990 · 10.5K citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +15

Absolute hardness: companion parameter to absolute electronegativity

Robert G. Parr, Ralph G. Pearson · Journal of the American Chemical Society · 1983 · 7.8K citations

Natural Sciences, Chemistry, Inorganic Chemistry +6

Electrophilicity Index

Robert G. Parr, László von Szentpály, Shubin Liu · Journal of the American Chemical Society · 1999 · 7.3K citations

Natural Sciences, Chemistry, Organic Chemistry +3

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

Natural Sciences, Chemistry, Physics +17