[HTML][HTML] Experimental, DFT and theoretical corrosion study for 4-(((4-ethyl-5-(thiophen-2-yl)-4H-1, 2, 4-triazole-3-yl) thio) methyl)-7, 8-dimethyl-2H-chromen-2-one
Abstract In this work, 4-(((4-ethyl-5-(thiophen-2-yl)-4H-1, 2, 4-triazole-3-yl) thio) methyl)-7, 8-
dimethyl-2H-chromen-2-one was synthesized by acetone-mediated condensation of 4 …
dimethyl-2H-chromen-2-one was synthesized by acetone-mediated condensation of 4 …
Investigation of corrosion inhibition and adsorption properties of quinoxaline derivatives on metal surfaces through DFT and Monte Carlo simulations
This work presents a multiscale theoretical investigation into the potential of quinoxaline
derivatives (Q1–Q6) as corrosion inhibitors for various metals (Fe (110), Cu (111), and Al …
derivatives (Q1–Q6) as corrosion inhibitors for various metals (Fe (110), Cu (111), and Al …
N, N-Bis (2, 4-dihydroxy benzaldehyde) benzidine: Synthesis, characterization, DFT, and theoretical corrosion study
In this work, a new compound, N, N-Bis (2, 4-dihydroxy benzaldehyde) benzidine (III), was
synthesized by utilizing acetic acid-mediated condensation of two reactants, benzidine (I) …
synthesized by utilizing acetic acid-mediated condensation of two reactants, benzidine (I) …
Quantum chemical study of some basic organic compounds as the corrosion inhibitors
The corrosion inhibitor activities of 10 molecules (Benzene (C1), Phenol (C2), Toluene (C3),
Benzoic acid (C4), Acetophenone (C5), Chlorobenzene (C6), Bromobenzene (C7) …
Benzoic acid (C4), Acetophenone (C5), Chlorobenzene (C6), Bromobenzene (C7) …
[HTML][HTML] Elucidation of potential anticancer, antioxidant and antimicrobial properties of some new triazole compounds bearing pyridine-4-yl moiety and cyclobutane …
Abstract Thiosemicarbazides (2a–e) were obtained by the interaction of pyridine-4-
carboxylic acid hydrazide (1) with five different isothiocyanate (RNCS) derivatives. By …
carboxylic acid hydrazide (1) with five different isothiocyanate (RNCS) derivatives. By …
Quantum chemical analysis of amino acids as anti-corrosion agents
Anti-corrosion properties of L-lysine (Lys), S-methyl (S-Met), L-cysteine (Cys), L-glycine
(Gly), valinin (Val), and L-glutamine (Glu), all of which are amino acids, were evaluated on …
(Gly), valinin (Val), and L-glutamine (Glu), all of which are amino acids, were evaluated on …
[HTML][HTML] Spectroscopic characteristics, stability, reactivity, and corrosion inhibition of AHPE-dop compounds incorporating (B, Fe, Ga, Ti): A DFT investigation
This study employs density functional theory (DFT) approach with Gaussian-09 W and
Gauss view-05 programs, utilizing the DFT/B3LYP level of theory (method)/6–31 (d, p) basis …
Gauss view-05 programs, utilizing the DFT/B3LYP level of theory (method)/6–31 (d, p) basis …
[HTML][HTML] Computational studies of a series of closely related acenaphthopyrazine derivative
The novelty of the study is in the use of quantum computing analysis of acenaphthopyrazine
derivatives using Density Functional Theory (DFT) with the B3LYP/6-31G (d, p) basis set …
derivatives using Density Functional Theory (DFT) with the B3LYP/6-31G (d, p) basis set …
A study on the properties of chloroquine and hydroxychloroquine derivatives as biomass corrosion inhibitors
Since corrosion causes significant economic and environmental damage, sustainable
corrosion inhibitors are essential. This work examined the corrosion prevention properties of …
corrosion inhibitors are essential. This work examined the corrosion prevention properties of …
Fused heteroaromatic benzothiazoles functionalized nitrogen-doped graphene by non-covalent bonds for high-performance supercapacitors
S Chao, D Li, W Zhou, Y Liang, Y He, J Xu… - Journal of Energy …, 2023 - Elsevier
Benzothiazole (Bz) molecules with excellent electrochemical stability and activity are favor of
enhancing the capacitance performance of N-doped graphene (NG) by non-covalent …
enhancing the capacitance performance of N-doped graphene (NG) by non-covalent …