Simplistic correlations between molecular electronic properties and inhibition efficiencies: Do they really exist?

Kokalj, AntonAntonKokaljLozinsek, MaticMaticLozinsekKapun, BarbaraBarbaraKapunTaheri, PeymanPeymanTaheriNeupane, ShovaShovaNeupaneLosada-Perez, PatriciaPatriciaLosada-PerezXie, ChenyangChenyangXieStavber, StojanStojanStavberCrespo, DanielDanielCrespoRenner, FrankFrankRennerMol, ArjanArjanMolMilosev, IngridIngridMilosev2022-02-212022-02-2120210010-938XWOS:000606775100001https://imec-publications.be/handle/20.500.12860/38958Simplistic correlations between molecular electronic properties and inhibition efficiencies: Do they really exist?Journal article10.1016/j.corsci.2020.108856WOS:000606775100001DENSITY-FUNCTIONAL THEORYCORROSION-INHIBITORSHIGH-THROUGHPUTCARBON-STEELDFTELECTRONEGATIVITYDISSOCIATIONADSORPTIONPREDICT