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Detection of nitrotyrosine (Alzheimer's agent) by B24N24 nano cluster: A comparative DFT and QTAIM insight
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A nano-sensor for nitrotyrosine (NT) molecule was found by studying the interactions of NT molecule with new B24N24 nanocages. It was calculated using density functionals in this case. The predicted adsorption mechanisms included physical and chemical adsorption with the adsorption energy of −2.76 to −4.60 and −11.28 to −15.65 kcal mol−1, respectively. The findings show that an NT molecule greatly increases the electrical conductivity of a nanocage by creating electronic noise. Moreover, NT adsorption in the most stable complexes significantly affects the Fermi level and the work function. This means the B24N24 nanocage can detect NT as a Φ–type sensor. The recovery time was determined to be 0.3 s. The sensitivity of pure BN nanocages could be improved without additional expensive structural manipulations. After the NT had been absorbed into the nanocage, UV–Vis spectrum analysis revealed that the transmission wavelength shifted significantly toward 390.07 nm. Hence, a redshift occurs when the NT molecule gets near the B24N24 nanocage. According to the present study model, B24N24 nanocages are possibly promising devices for NT sensors based on their electronic and structural properties.

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Publication Date
Thu Mar 15 2018
Journal Name
Moroccan Journal Of Chemistry
Corrosion Protection of Carbon Steel in seawater by alumina nanoparticles with poly (acrylic acid) as charging agent
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Nanostructured Al2O3has been applied as a protective coating against corrosion of the carbon steel (C.S) in seawater environment (3.5% NaCl) at temperatures range (298-328)K. Aluminananoparticles were deposited on carbon steel substrates by cathodic electrophoretic deposition (EPD) with ethanol as suspension medium and poly(acrylic acid) (PAA) as polymeric charging agent. Meanwhile, thesurface morphology was examined using Atomic-force microscopy (AFM). The cross-section AFM showed that the particles sizes for the Al2O3 NPs is around 60-80 nm. The anticorrosion behaviour of coated C.S was investigated in 3.5% NaCl at temperature range 298-328 K by potentiodynamic polarization measurements. Results show that using PAA in suspension coat incr

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
DFT Calculations and Experimental Study to Inhibit Carbon Steel Corrosion in Saline Solution by Quinoline-2-One Derivative: Carbon Steel Corrosion
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were st

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Comparative Bioequivalence Studies of doxysam and doxycycline (Pfizer) by reversed phase HPLC.
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Isocratic high performance liquid chromatography on reversed phase a (150x 4.6 mm I.D), 5 ?m ?-Bondapak RP-8 column (with acidic mobile phase allow the separation of doxcycycline hydrochloride with low detection limit of 0.2 µg/ml detected by UV set at 226 nm. The method was validated for Doxycycline between 0.156- to 5 µg/ml. The concentration of doxycycline was assessed in two single dose randomized crossover studies with intervals of one week between two period. In sera of 20 adults healthy male volunteers with average age of (42 + 10) year, body weight 48-85 kg, body height of (160-185cm) after a single dose of doxycycline hydrochoride 100 mg in form of capsules were orally administrated for both formulations. The blood sa

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Publication Date
Sun Nov 01 2020
Journal Name
J Dermatol Venereol
Clinical and histopathological evaluation of pigmented morphea with new insight in relation to etiopathogenesis of the disease
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KE Sharquie, AA Noaimi, E Abdulqader, WK Al-Janabi, J Dermatol Venereol, 2020 - Cited by 6

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Publication Date
Wed Jun 01 2022
Journal Name
Canadian Journal Of Chemistry
Hydrogenation of pyridine and hydrogenolysis of piperidine over <i>γ-</i>Mo<sub>2</sub>N catalyst: a DFT study
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Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (

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Publication Date
Wed Mar 01 2023
Journal Name
Journal Of Molecular Structure
Synthesis, structural investigations, XRD, DFT, anticancer and molecular docking study of a series of thiazole based Schiff base metal complexes
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A novel Schiff base (SB) ligand, abbreviated as HDMPM, resulted from the condensation of 2-amino-4-phenyl-5-methyl thiazole and 4-(diethylamino)salicyaldehyde, and its metal complexes with [Co(II), Cu(II), Ni(II), and Zn(II)] ions in high yield were formed. The physico-chemical techniques such as elemental analysis, molar conductance, IR, 1H and 13C NMR, mass spectroscopy, and electronic absorption studies were utilized to characterize the synthesized compounds. The studied compounds were examined for their possible anticancer activity against a number of human cancerous cell lines, including A549 lung carcinoma, HepG2 liver cancer, HCT116 colorectal cancer, and MCF-7 breast cancer cell lines, with doxorubicin serving as the standard. The s

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Publication Date
Thu Feb 26 2026
Journal Name
Buildings
Performance Analysis of Cement Mortar Modified with Nano-Silica and Nano-Alumina
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The limitations of conventional cement mortar as a widely used construction material include low tensile capacity, high permeability, and susceptibility to chemical degradation. The increasing demand for durable and sustainable construction materials has led to increased attention in modifying cementitious materials through nanotechnology. This study investigates the influence of nano-silica (NS) and nano-alumina (NA) on the physical, strength-related, and durability characteristics of cement mortar to determine the optimum nanomaterial type and dosage for performance enhancement. Six mortar mixes, in addition to a reference mix, were designed and prepared by adding 1%, 1.5%, and 2% of the cement weight with NS and NA separately, an

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Publication Date
Thu Feb 26 2026
Journal Name
Int. J. Corros. Scale Inhib.
DFT and experimental investigation of a novel 1,2,4-triazole derivative as a corrosion inhibitor for carbon steel A106 G/B in HCl solution
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This work introduces a newly synthesized triazole derivative, 5-([(2-furanyl)methyl]-thiomethyl)-4-(naphtha-2-yl)-3-hydroxyl-4H-1,2,4-triazole (FTNT), as an effective corrosion inhibitor for carbon steel A106 G/B in 0.1 M HCl solution. The structure of the novel derivative was confirmed by FTIR, 1 H NMR, and 13 C NMR spectra. Potentiodynamic polarization measurements reveal that FTNT markedly suppresses corrosion, with inhibition efficiency reaching 81.6% at 600 ppm. Thermodynamic analysis indicates spontaneous, physisorption/chemisorption-augmented adsorption of FTNT on the steel surface, best described by the Freundlich isotherm. Atomic force microscopy (AFM) surface examination demonstrated that a protective FTNT coating precipitated on

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Publication Date
Wed Mar 01 2023
Journal Name
Journal Of Ovonic Research
Effect of reduced graphene oxide hybridization on ZnO nanoparticles sensitivity to NO2 gas: A DFT study
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In the present work, a density functional theory (DFT) calculation to simulate reduced graphene oxide (rGO) hybrid with zinc oxide (ZnO) nanoparticle's sensitivity to NO2 gas is performed. In comparison with the experiment, DFT calculations give acceptable results to available bond lengths, lattice parameters, X-ray photoelectron spectroscopy (XPS), energy gaps, Gibbs free energy, enthalpy, entropy, etc. to ZnO, rGO, and ZnO/rGO hybrid. ZnO and rGO show n-type and p-type semiconductor behavior, respectively. The formed p-n heterojunction between rGO and ZnO is of the staggering gap type. Results show that rGO increases the sensitivity of ZnO to NO2 gas as they form a hybrid. ZnO/rGO hybrid has a higher number of vacancies that can b

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Publication Date
Wed Jun 01 2022
Journal Name
Iraqi Journal Of Physics
Synthesis and Characterization of Ternary BexZn1-xO Nano Thin Films prepared by Pulsed Laser Deposition Technique
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         Beryllium Zinc Oxide (BexZn1-xO) ternary nano thin films were deposited using the pulsed laser deposition (PLD) technique under a vacuum condition of 10-3 torr at room temperature on glass substrates with different films thicknesses, (300, 600 and 900 nm). UV-Vis spectra study found the optical band gap for Be0.2Zn0.8O to be  (3.42, 3.51 and 3.65 eV) for the (300, 600 and 900nm) film thicknesses, respectively which is larger than the value of zinc oxide ZnO (3.36eV) and smaller than that of beryllium oxide BeO (10.6eV). While the X-ray diffraction (XRD) pattern analysis of ZnO, BeO and Be 0.2 Zn 0.8 O powder and nano-thin films indicated a hexa

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