Browsing by Author "Obot, I. B."
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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
Obot, I. B.; Kaya, Savas; Kaya, Cemal; Tuzun, Burak (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 ... -
A novel method for the calculation of bond stretching force constants of diatomic molecules
Kaya, Savas; Kaya, Cemal; Obot, I. B.; Islam, Nazmul (PERGAMON-ELSEVIER SCIENCE LTD, 2016)Chemical hardness is one of the chemical reactivity descriptors of chemical species and this concept has widely benefited from the development of Density Functional Theory (DFT). In the present report, chemical hardness ... -
Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron
Kaya, Savas; Guo, Lei; Kaya, Cemal; Tuzun, Burak; Obot, I. B.; Touir, Rachid; Islam, Nazmul (ELSEVIER SCIENCE BV, 2016)The adsorption and corrosion inhibition properties of three piperidine derivatives namely, (1-(5-fluoro-2-(methylthio) pyrimidine-4-yl) piperidine 4 yl) 2,5-dimethoxybenzenesulfonamide (FMPPDBS), (1-(5-fluoro-2-(methylthio) ... -
Theoretical evaluation of triazine derivatives as steel corrosion inhibitors: DFT and Monte Carlo simulation approaches
Obot, I. B.; Kaya, Savas; Kaya, Cemal; Tuzun, Burak (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 ... -
Theoretical modeling and molecular level insights into the corrosion inhibition activity of 2-amino-1,3,4-thiadiazole and its 5-alkyl derivatives
Wazzan, Nuha A.; Obot, I. B.; Kaya, Savas (ELSEVIER SCIENCE BV, 2016)Density functional theory (DFT) with two functionals, namely B3LYP and CAM-B3LYP with the 6-311 + +G(d,p) basis set was performed on six 2-amino-5-alkyl-1,3,4-thiadiazole derivatives (IC-2 to IC-13) used as corrosion ...
