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Hydrothermal synthesis and comprehensive DFT evaluation of Ba2PrMnO6 double perovskite nanocrystals for next-generation spintronic and optoelectronic technologies
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Amid the growing demand for multifunctional and environmentally benign materials, lead-free double perovskites have emerged as a strategically important development in advanced functional materials research. This study presents the synthesis of Ba2PrMnO6 (BPMO) double perovskite nanocrystals for the first time via a hydrothermal method, and a comprehensive evaluation has been conducted using the density functional theory (DFT) framework. Structural, thermodynamic, electronic, optical, and mechanical properties were investigated through X-ray diffraction (XRD), ultraviolet-visible (UV-vis) spectroscopy, FESEM/EDX, FTIR, and density functional theory (DFT) calculations. XRD confirms a stable tetragonal I4/m phase with experimental lattice constants in excellent agreement with theory. UV-vis analysis reveals their semiconducting nature with a bandgap of 1.98 eV, consistent with DFT calculations, whereas electronic structure calculations show a combination of metallic and semiconducting behavior across spin channels. FESEM reveals nanoscale grains with an average particle size of ∼58 nm, while EDX confirms the elemental composition, purity and uniformity. FTIR identifies the presence of PrO6 and MnO6 octahedra in the sample. Optical spectra, dielectric response, and absorption features indicate the presence of strong orbital hybridization effects. Mechanical and thermodynamic stability demonstrates stable elastic behavior, phonon integrity, and predictable thermal trends, confirming the robustness of BPMO over a wide temperature range. A strong correlation between the lattice parameters, structural distortion, octahedral tilting, spin-polarized bandgap, and optical response underscores the potential of BPMO as a promising candidate for next-generation spintronic and optoelectronic applications. This journal is © The Royal Society of Chemistry,

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Publication Date
Sun Mar 01 2020
Journal Name
Baghdad Science Journal
A Comparative Study on the Double Prior for Reliability Kumaraswamy Distribution with Numerical Solution
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This work, deals with Kumaraswamy distribution. Kumaraswamy (1976, 1978) showed well known probability distribution functions such as the normal, beta and log-normal but in (1980) Kumaraswamy developed a more general probability density function for double bounded random processes, which is known as Kumaraswamy’s distribution. Classical maximum likelihood and Bayes methods estimator are used to estimate the unknown shape parameter (b). Reliability function are obtained using symmetric loss functions by using three types of informative priors two single priors and one double prior. In addition, a comparison is made for the performance of these estimators with respect to the numerical solution which are found using expansion method. The

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Publication Date
Wed Feb 01 2023
Journal Name
Journal Of Engineering
Double-Staged Syndrome Coding Scheme for Improving Information Transmission Security over the Wiretap Channel
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This paper presents a study of a syndrome coding scheme for different binary linear error correcting codes that refer to the code families such as BCH, BKLC, Golay, and Hamming. The study is implemented on Wyner’s wiretap channel model when the main channel is error-free and the eavesdropper channel is a binary symmetric channel with crossover error probability (0 < Pe ≤ 0.5) to show the security performance of error correcting codes while used in the single-staged syndrome coding scheme in terms of equivocation rate. Generally, these codes are not designed for secure information transmission, and they have low equivocation rates when they are used in the syndrome coding scheme. Therefore, to improve the transmiss

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Publication Date
Sun Feb 10 2019
Journal Name
Journal Of The College Of Education For Women
Development and Implementation a Programmable Model for Evaluation Pumping Technique
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This work represents development and implementation a programmable model for evaluating pumping technique and spectroscopic properties of solid state laser, as well as designing and constructing a suitable software program to simulate this techniques . A study of a new approach for Diode Pumped Solid State Laser systems (DPSSL), to build the optimum path technology and to manufacture a new solid state laser gain medium. From this model the threshold input power, output power optimum transmission, slop efficiency and available power were predicted. different systems configuration of diode pumped solid state laser for side pumping, end pump method using different shape type (rod,slab,disk) three main parameters are (energy transfer efficie

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Publication Date
Fri Jul 19 2024
Journal Name
Baghdad Science Journal
Synthesis, Characterization, and Thermal Studying of VO(II), Cu(II), Zn (II), Cd(II), and Au (III) Complexes with Azo Dye and Evaluation as Antioxidants
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حضرت معقدات كل من الفنادايل, الخارصين, النحاس والكادميوم بتكافؤهم الثنائي والذهب بتكافؤه الثلاثي بأستخدام صبغة ازوجديدة (6،4،2-ثلاثي هيدروكسي-3-((3-هيدروكسي فنيل) ثنائي زينيل ) فنيل ) ايثان-1-اون المحضرة من ملح الديازونيوم مع ٦,٤,٢- ثلاثي هيدروكسي اسيتوفينون بعد عزل (E)-1-(2,4,6-trihydroxy-3-((3-hydroxyphenyl)diazenyl)phenyl)ethan-1-one تم تشخيصها بواسطة الطرق الطيفية المتاحة  والتقنيات التشخيصية لكل من التحليل الدقيق للعناصرواطياف كل من ال

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Publication Date
Tue May 09 2023
Journal Name
Karbala International Journal Of Modern Science
Secure QR-Code Generation in Healthcare
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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
Tue Jan 01 2019
Journal Name
Journal Of Global Pharma Technology
Synthesis and characterization of chitosan schiff base hydrogel for controlled drug release
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Chitosan-schiff base with three different ratios of para-Dimethyl aminobenzaldehyde& chitosan Schiff base hydrogels have been prepared for controlled drug release study. The synthesized chitosan Schiff base and chitosan Schiff base hydrogel were characterized by FT-IR, UV-Visible, SEM, analysis. Swelling properties of the hydrogel were investigated at three different media pH (2, 7, 10). The swelling degree varied with the pH, amount of crosslinking agent glutaraldehyde and with the amount of paraDimethylaminobenzaldehyde for the hydrogels. All hydrogels were used for controlled drug release system. Aspirin was used as model drug, in three different buffer solution (2, 7, 10) as release media. The rate of release of drugs in the pH2 is m

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Publication Date
Mon Sep 30 2024
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Design, synthesis, and evaluation of some metal ion complexes of mannich base derived from 2-Mercaptobenzimidazole as potential antimicrobial agents
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   This study aims to prepare new compounds and investigate them spectroscopically and biologically against selected types of positive and negative bacteria and fungi to demonstrate their biological effectiveness. The prepared ligand combining formaldehyde, indole, sulfa benzamide, and 2-mercapto benzimidazole, a Mannich base ligand (L) was synthesized. The six metal ions including Cobalt (II), Nickel (II), Copper (II), Palladium (II), Platinum (IV), and gold (III) have interacted with the ligand and formed new complexes. Different spectroscopic methods, including C.H.N.S., FTIR, UV- Range visible, 1HNMR, 13CNMR, mass spectra, magnetic moment, and molar conductivity were used to suggest the new geometry of the complexes. The resul

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Publication Date
Thu Mar 20 2014
Journal Name
Molecules
Synthesis of New 2,5-Di-substituted 1,3,4-Oxadiazoles Bearing 2,6-Di-tert-butylphenol Moieties and Evaluation of Their Antioxidant Activity
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Eleven new 2,6-di-tert-butyl-4-(5-aryl-1,3,4-oxadiazol-2-yl)phenols 5a–k were synthesized by reacting aryl hydrazides with 3,5-di-tert butyl 4-hydroxybenzoic acid in the presence of phosphorus oxychloride. The resulting compounds were characterized based on their IR, 1H-NMR, 13C-NMR, and HRMS data. 2,2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) assays were used to test the antioxidant properties of the compounds. Compounds 5f and 5j exhibited significant free-radical scavenging ability in both assays.

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Publication Date
Thu Oct 23 2025
Journal Name
Baghdad Science Journal
Synthesis, Spectral Characterization, Cytotoxic Assay, and Antimicrobial Evaluation Studies of Some Transition Metal Complexes of Schiff Base Derived From Amoxicillin
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Four metal complexes of Schi base ligand were prepared. To characterize both the ligand and the metal complexes, various techniques were employed, including elemental analysis, FT-IR spectroscopy, UV-Vis spectroscopy, molar conductivity measurements, magnetic moment determination, melting point, mass spectroscopy, 1H-NMR and 13C-NMR spectroscopy. The results showed that the metal complexes formed have the formula [M(L)2Cl2]Cl(n).H2O, where LD Schi base ligand and MDCr(III), Rh(III), Pt(IV) and Au(III), n D 1, 2. Based on spectroscopic analysis, coordination with metal ions involves the ’N’ donor atom of N atoms of the imine and the N-H amid group, and four complexes are suggested to have a six-coordinated octahedral structure. Molar c

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