Browsing by Subject "QSAR"
Now showing items 1-3 of 3
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DFT–based QSAR Study of Substituted Pyridine–Pyrazole Derivatives as Corrosion inhibitors in Molar Hydrochloric Acid
(ESG, 2014)Quantum chemical calculations, based on DFT methods at B3LYP/6-31G** level of theory, were performed, by means of the G03 set of programs, on four pyridine-pyrazole compounds. The objective of this work was ... -
Experimental and theoretical studies on some selected ionic liquids with different cations/anions as corrosion inhibitors for mild steel in acidic medium
(Elsevier, 2016)Inhibition of mild steel corrosion in 1 M HCl solution by some alkylimidazolium-based ionic liquids (ILs) namely 1-ethyl-3-methylimidazolium ethylsulfate [EMIM]+[EtSO4]−, 1-ethyl-3-methylimidazolium acetate [EMIM]+[Ac]−, ... -
Porphyrins as corrosion inhibitors for N80 Steel in 3.5% NaCl Solution: electrochemical, quantum chemical, QSAR and Monte Carlo simulations studies
(MDPI, 2015)The inhibition of the corrosion of N80 steel in 3.5 wt. % NaCl solution saturated with CO2 by four porphyrins, namely 5,10,15,20-tetrakis(4-hydroxyphenyl)-21H,23H-porphyrin (HPTB), 5,10,15,20-tetra(4-pyridyl)-21H,23H-porphyrin ...