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Theoretical evaluation of triazine derivatives as steel corrosion inhibitors: DFT and Monte Carlo simulation approaches
(SPRINGER, 2016)
Density functional theory (DFT) calculations and atomistic Monte Carlo simulations were performed on hexahydro-1,3,5-triphenyl-s-triazine (Inh1), hexahydro-1,3,5-p-tolyl-s-triazine (Inh2), hexahydro-1,3,5-p-methoxyphenyl ...
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 ...