Concepedia

Quantitative structure–activity relationship model for amino acids as corrosion inhibitors based on the support vector machine and molecular design

Hongxia Zhao, Xiuhui Zhang, Lin Ji, Haixiang Hu, Qian‐Shu Li

Corrosion Science · 2014 · 173 citations · 69 references

Concepts

Support Vector MachineEngineeringAmino AcidsBiochemistryNatural SciencesDrug DiscoveryRational Drug DesignMolecular DesignComputational ChemistryChemistryMolecular ModelingBiomolecular EngineeringCorrosion Inhibitors

References

69

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 52.9K citations

Localized Excited State, Engineering, Exchange Energies +17

A new mixing of Hartree–Fock and local density-functional theories

Axel D. Becke · The Journal of Chemical Physics · 1993 · 16.2K citations

Density functional approach to the frontier-electron theory of chemical reactivity

Robert G. Parr, Weitao Yang · Journal of the American Chemical Society · 1984 · 3.5K citations

Engineering, Chemical Analysis, Altmetric Attention Score +17

Absolute electronegativity and hardness: application to inorganic chemistry

Ralph G. Pearson · Inorganic Chemistry · 1988 · 3.3K citations

Materials Science, Inorganic Chemistry, Chemical Engineering +15

Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries

Benedetta Mennucci, Jacopo Tomasi · The Journal of Chemical Physics · 1997 · 2.7K citations

Engineering, Computational Chemistry, Chemistry +19