Browsing Rektörlüğe Bağlı Bölümler by Subject "Quantum chemical calculations"
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A computational study on corrosion inhibition performances of novel quinoline derivatives against the corrosion of iron
(ELSEVIER SCIENCE BV, 2017)In this computational study, the adsorption and corrosion inhibition properties of some novel quinoline derivatives namely, 2-amino-7-hydroxy-4-phenyl-1,4-dihydroquinoline-3-carbonitrile (Q1), 2-amino-7-hydroxy-4-(p-toly ... -
Determination of structural, spectrometric and nonlinear optical features of 2-(4-hydroxyphenylazo)benzoic acid by experimental techniques and quantum chemical calculations
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)The optimized geometrical structure, vibrational and electronic transitions, chemical shifts and nonlinear optical properties of 2-(4-hydroxyphenylazo)benzoic acid (HABA) compound were presented in this study. The ground ... -
Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron
(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) ...