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) …
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 …
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) …
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 …
Synthesis, Characterization, and Computational Insights Into the Conductive Poly(p-aminophenol)
In this work, poly (p-aminophenol), a conductive polymer, was synthesized via chemical
polymerization from the monomer of p-aminophenol in a basic aqueous medium using …
polymerization from the monomer of p-aminophenol in a basic aqueous medium using …
DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of some basic heterocyclic compounds
This study utilises a combination of density functional theory (DFT) approach, 6-31G (d, p)
basis set, and Monte Carlo (MC) simulations. The goal is to understand the relationship …
basis set, and Monte Carlo (MC) simulations. The goal is to understand the relationship …
Composition and Properties of Aspirin Through DFT Analysis
Computing research on aspirin has produced considerable knowledge of its molecular
structure and actions. It has revealed its chemical characteristics and connections with other …
structure and actions. It has revealed its chemical characteristics and connections with other …
Theoretical exploration of halogenated anthracene derivatives: unraveling electronic and molecular insights
This research article delves into the profound ramifications of halogenation on anthracene
within the captivating domain of polycyclic aromatic hydrocarbons (PAHs). By employing …
within the captivating domain of polycyclic aromatic hydrocarbons (PAHs). By employing …
[PDF][PDF] Condensed Matter and Interphases
This research article delves into the profound ramifications of halogenation on anthracene
within the captivating domain of polycyclic aromatic hydrocarbons (PAHs). By employing …
within the captivating domain of polycyclic aromatic hydrocarbons (PAHs). By employing …