Electronic structure and quantum chemical analysis of the corrosion inhibition efficiency of quinoxalines
A theoretical investigation of the corrosion inhibition effectiveness of 1-[4-acetyl-2-(4-
chlorophenyl) quinoxalin-1 (4H)-yl] acetone (Q1), 2-(4-(2-ethoxy-2-oxoethyl)-2-p …
chlorophenyl) quinoxalin-1 (4H)-yl] acetone (Q1), 2-(4-(2-ethoxy-2-oxoethyl)-2-p …
Modeling of magnesium-decorated graphene quantum dot nanostructure for trap** AsH 3, PH 3 and NH 3 gases
A magnesium-decorated graphene quantum dot (C24H12-Mg) surface has been examined
theoretically using density functional theory (DFT) computations at the ωB97XD/6-311++ G …
theoretically using density functional theory (DFT) computations at the ωB97XD/6-311++ G …
Corrosion inhibition efficiency and quantum chemical studies of some organic compounds: theoretical evaluation
When most or all of the atoms on a single metal surface are oxidized, corrosion takes place,
causing damage to the whole surface. The effects of adsorption and corrosion inhibition on …
causing damage to the whole surface. The effects of adsorption and corrosion inhibition on …
Theoretical investigation on corrosion inhibition efficiency of some amino acid compounds
The DFT approach was used to do quantum chemical calculations of amino acids energy,
geometrical shape, and optoelectronic properties. The investigation of the optoelectronic …
geometrical shape, and optoelectronic properties. The investigation of the optoelectronic …
Antimicrobial activity of guanidine-based terpolymers: Synthesis, Spectroscopy (FT-IR, 1H, and 13C NMR), Quantum chemical investigation, and molecular docking
This study presents a comprehensive assessment of the antimicrobial efficacy of a
Guanidine-Based Terpolymer (DGF) utilizing a blend of experimental and theoretical …
Guanidine-Based Terpolymer (DGF) utilizing a blend of experimental and theoretical …
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) …
Insight into corrosion inhibition efficiency of imidazole-based molecules: a quantum chemical study
Quantum chemical calculations utilizing DFT at 6-311++ G (d, p) basis set in gaseous and
aqueous phases for protonated and non-protonated species were conducted. To evaluate …
aqueous phases for protonated and non-protonated species were conducted. To evaluate …
Eco-Friendly Methanolic Myrrh Extract Corrosion Inhibitor for Aluminum in 1 M HCl
Aluminum corrosion was inhibited by myrrh extract when it was placed in a solution of 1 M
HCl. Several procedures were used for these tests, including weight loss WL, potential …
HCl. Several procedures were used for these tests, including weight loss WL, potential …
[HTML][HTML] From waste to wealth: Plant-Derived cellulose nanocrystal hydrogel for anticancer, antibacterial, and anticorrosion studies
The current study explores the development of plant-derived cellulose nanocrystal hydrogel
(CNC), focusing on its multifunctional application for anticancer, antimicrobial, and …
(CNC), focusing on its multifunctional application for anticancer, antimicrobial, and …
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 …