Electronic structure and quantum chemical analysis of the corrosion inhibition efficiency of quinoxalines

DM Mamand, TMK Anwer, HM Qadr - Journal of the Indian Chemical …, 2023 - Elsevier
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 …

Corrosion inhibition efficiency and quantum chemical studies of some organic compounds: theoretical evaluation

DM Mamand, HM Qadr - Corrosion Reviews, 2023 - degruyter.com
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 …

Quantum chemical analysis of amino acids as anti-corrosion agents

DM Mamad, RA Omer, KA Othman - Corrosion Reviews, 2023 - degruyter.com
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 …

Numerical simulation of a highly efficient perovskite solar cell based on FeSi2 photoactive layer

GG Njema, JK Kibet, N Rono, EL Meyer - Nano Select, 2024 - Wiley Online Library
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 …

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 …

Monte Carlo and DFT calculations on the corrosion inhibition efficiency of some benzimide molecules

DM Mamand, YH Azeez, HM Qadr - Mongolian Journal of …, 2023 - mongoliajol.info
Calculations using density functional theory (DFT) and Monte Carlo methods were
performed on 2-methylbenzimidazole, 2-mercaptobenzimidazole, 2-aminobenzimidazole …

Ionic Crosslinked Hydrogel Films for Immediate Decontamination of Chemical Warfare Agents

G Toader, RE Ginghina, AE Bratu, AI Podaru, D Pulpea… - Gels, 2024 - mdpi.com
This study describes the development of hydrogel formulations with ionic crosslinking
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

DM Mamand, TMK Anwer, HM Qadr - Oxidation Communications, 2022 - researchgate.net
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 …

[PDF][PDF] Quantum computations and density functional theory on corrosion inhibition efficiency of BIA, HBT, MBI and PIZ compounds

D Mamand, H Qadr - Хімія, фізика та технологія поверхні, 2023 - researchgate.net
This study determined the corrosion inhibition levels of benzimidazole (BIA), 1-
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 …