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Density Functional Theory (DFT) modeling and Monte Carlo simulation assessment of inhibition performance of some carbohydrazide Schiff bases for steel corrosion
(ELSEVIER SCIENCE BV, 2016)
DFT and Monte Carlo simulation were performed on three Schiff bases namely, 4-(4-bromophenyl)-N'-(4-methoxybenzylidene)thiazole-2-carbohydrazide (BMTC), 4-(4-bromophenyl)-N'-(2,4-dimethoxybenzylidene)thiazole-2-carbohydrazide ...
Quantum chemical and molecular dynamics simulation studies on inhibition performances of some thiazole and thiadiazole derivatives against corrosion of iron
(ELSEVIER SCIENCE BV, 2016)
In the present study, to predict corrosion inhibition performances of 2-amino-4-(4-chlorophenyl)-thiazole (Inh1), 2-amino-4-(4-bromophenyl)-thiazole (Inh2), 4-(2-aminothiazole-4-yl)-phenol (Inh3), 5,5'-(ethane-1,2-diyldi ...