A computational study on corrosion inhibition performances of novel quinoline derivatives against the corrosion of iron
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 …
quinoline derivatives namely, 2-amino-7-hydroxy-4-phenyl-1, 4-dihydroquinoline-3 …
Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron
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 …
(5-fluoro-2-(methylthio) pyrimidine-4-yl) piperidine-4-yl)-2, 5-dimethoxybenzenesulfonamide …
Quantum chemical and molecular dynamics simulation studies on inhibition performances of some thiazole and thiadiazole derivatives against corrosion of iron
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 …
chlorophenyl)-thiazole (Inh1), 2-amino-4-(4-bromophenyl)-thiazole (Inh2), 4-(2 …
Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches
The adsorption and corrosion inhibition properties of some benzotriazole and phospono
derivatives namely, 1-(2-pyrrolecarbonyl)-benzotriazole (PBTA), 1-(2-thienylcarbonyl) …
derivatives namely, 1-(2-pyrrolecarbonyl)-benzotriazole (PBTA), 1-(2-thienylcarbonyl) …
Calculation of vertical and adiabatic ionization potentials for some benzaldehydes using hybrid DFT, multilevel G3B3 and MP2 methods
The adiabatic ionization potential (AIP) and vertical ionization potential (VIP) for eight
benzaldehydes were calculated using DFT (B3LYP, CAM-B3LYP and ωB97XD), MP2, G3B3 …
benzaldehydes were calculated using DFT (B3LYP, CAM-B3LYP and ωB97XD), MP2, G3B3 …
Experimental and computational studies on the inhibition performances of benzimidazole and its derivatives for the corrosion of copper in nitric acid
LH Madkour, IH Elshamy - International Journal of Industrial Chemistry, 2016 - Springer
The inhibitive performance of seven synthesized 2-(2-benzimidazolyl)-4 (phenylazo) phenol
(BPP_ 1–7) derivatives was investigated experimentally on the corrosion of copper in 2.0 M …
(BPP_ 1–7) derivatives was investigated experimentally on the corrosion of copper in 2.0 M …
Adsorption and anticorrosive behavior of aromatic epoxy monomers on carbon steel corrosion in acidic solution: computational studies and sustained experimental …
Herein, the synthesis, characterization and corrosion inhibition effectiveness of two aromatic
epoxy monomers (AEMs) namely, 2-(oxiran-2-yl-methoxy)-N, N-bis (oxiran-2-yl-methyl) …
epoxy monomers (AEMs) namely, 2-(oxiran-2-yl-methoxy)-N, N-bis (oxiran-2-yl-methyl) …
Experimental and computational investigations of a novel quinoline derivative as a corrosion inhibitor for mild steel in salty water
The inhibition efficiency of N-and/or O-containing compounds for the corrosion of metals and
alloys in aggressive media is an essential theme. For this purpose, a newly synthesized and …
alloys in aggressive media is an essential theme. For this purpose, a newly synthesized and …
Theoretical evaluation of six indazole derivatives as corrosion inhibitors based on DFT
B Tüzün - Turkish computational and theoretical chemistry, 2018 - dergipark.org.tr
Corrosion inhibition properties of some indazole derivatives namely, 4-fluoro-1H-indazole
(compound 1), 4-chloro-1H-indazole (compound 2), 4-bromo-1H-indazole (compound 3), 4 …
(compound 1), 4-chloro-1H-indazole (compound 2), 4-bromo-1H-indazole (compound 3), 4 …
[HTML][HTML] Theoretical calculation of the adiabatic electron affinities of the monosubstituted benzaldehyde derivatives
In the current study, several computational models were examined to calculate accurate
adiabatic electron affinity (AEA) of twelve m-and p-monosubstituted benzaldehyde …
adiabatic electron affinity (AEA) of twelve m-and p-monosubstituted benzaldehyde …