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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 …
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 …
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 …
Numerical simulation of a highly efficient perovskite solar cell based on FeSi2 photoactive layer
The primary aim of this work is to investigate the use iron di‐silicide (FeSi2) as a photoactive
layer in order to achieve superior performance in the solar cell architecture …
layer in order to achieve superior performance in the solar cell architecture …
Theoretical insights into high-efficiency BaZr0. 96Ti0. 04S3 chalcogenide perovskite solar cells using phthalocyanine HTLs
E Linda, ADR Chettiar, L Marasamy - Materials Letters, 2024 - Elsevier
In this study, we employed SCAPS-1D simulation to design a novel BaZr 0.96 Ti 0.04 S 3
chalcogenide perovskite (CP) solar cells (SCs) using metal phthalocyanines (MPc, where …
chalcogenide perovskite (CP) solar cells (SCs) using metal phthalocyanines (MPc, where …
Monte Carlo and DFT calculations on the corrosion inhibition efficiency of some benzimide molecules
Calculations using density functional theory (DFT) and Monte Carlo methods were
performed on 2-methylbenzimidazole, 2-mercaptobenzimidazole, 2-aminobenzimidazole …
performed on 2-methylbenzimidazole, 2-mercaptobenzimidazole, 2-aminobenzimidazole …
Ionic Crosslinked Hydrogel Films for Immediate Decontamination of Chemical Warfare Agents
This study describes the development of hydrogel formulations with ionic crosslinking
capacity and photocatalytic characteristics. The objective of this research is to provide an …
capacity and photocatalytic characteristics. The objective of this research is to provide an …
[PDF][PDF] Theoretical investigation on corrosion inhibition effect of oxadiazole: DFT calculations
Corrosion is a serious problem and it is impossible to eliminate it. The properties and
compositions of both the metal surface and the local environment undergo several reactions …
compositions of both the metal surface and the local environment undergo several reactions …
[PDF][PDF] Quantum computations and density functional theory on corrosion inhibition efficiency of BIA, HBT, MBI and PIZ compounds
This study determined the corrosion inhibition levels of benzimidazole (BIA), 1-
hydroxybenzotriazole (HBT), methylbenzimidazole (MBI) and 4-phenylimidazole (PIZ). By …
hydroxybenzotriazole (HBT), methylbenzimidazole (MBI) and 4-phenylimidazole (PIZ). By …
Self-assembled phthalocyanine-based nano-photosensitizers in photodynamic therapy for hypoxic tumors
L He, D Ma - Materials Chemistry Frontiers, 2024 - pubs.rsc.org
Photodynamic therapy (PDT) is a well-established minimally invasive cancer treatment, yet
its effectiveness in treating hypoxic tumors is limited due to oxygen scarcity, hindering the …
its effectiveness in treating hypoxic tumors is limited due to oxygen scarcity, hindering the …