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Structural, electronic and thermodynamic properties of bulk and surfaces of terbium dioxide (TbO<sub>2</sub>)
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This contribution reports a comprehensive investigation into the structural, electronic and thermal properties of bulk and surface terbium dioxide (TbO2); a material that enjoys wide spectra of catalytic and optical applications. Our calculated lattice dimension of 5.36 Å agrees well with the corresponding experimental value at 5.22 Å. Density of states configuration of the bulk structure exhibits a semiconducting nature. Thermo-mechanical properties of bulk TbO2 were obtained based on the quasi-harmonic approximation formalism. Heat capacities, thermal expansions and bulk modulus of the bulk TbO2 were obtained under a wide range of temperatures and pressures. The dependency of these properties on operational pressure is very evident. Cleaving bulk terbium dioxide affords six distinct terminations. Bader's charge distribution analysis for the bulk and the surfaces portrays an ionic character for Tb-O bonds. In an analogy to the well-established finding pertinent to stoichiometric CeO2 surfaces, the (111):Tb surface appears to be the thermodynamically most stable configuration in the nearness of the lean-limit of the oxygen chemical potential. For the corresponding non-stoichiometric structures, we find that, the (111):O + 1VO surface is the most stable configuration across all values of accessible oxygen chemical potentials. The presence of an oxygen vacant site in this surface is expected to enable potent catalytic-assisted reactions, most notably production of hydrogen from water

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis and Theoretical Study of 4-(2-methyl-4-oxoquinazoline-3(4H)-yl) Benzoic acid with Some Transition Metal Ions
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New complexes of the type [ML2(H2O)2] ,[FeL2(H2O)Cl] and [VOL2] were M=Co(II),Ni(II) and Cu(II) ,L=4-(2-methyl-4-oxoquinazoline-3(4H)-yl) benzoic acid were synthesized and characterized by element analysis, magnetic susceptibility ,molar conductance ,FT-IR and UV-visible. The studies indicate that the L acts as doubly monodentate bridge for metal ions and form mononuclear complexes. The complexes are found to be octahedral except V(IV) complex is square pyrimde shape . The structural geometries of compounds were also suggested in gas phase by theoretical treatments, using Hyper chem-6 program for the molecular mechanics and semi-empirical calculations, addition heat of formation(?Hf ?) and binding energy (?Eb)for the free ligan

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Publication Date
Mon Apr 01 2024
Journal Name
Egyptian Journal Of Basic And Applied Sciences
Exon 2 variants (rs3811046 and rs3811047) of the <i>IL37</i> gene are associated with susceptibility to systemic lupus erythematosus
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Publication Date
Thu Jul 02 2020
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Antibacterial and Molecular Docking Study of Novel 2-Chloro-8-Methoxy-3-Aryl-[1,3] Benzoxazine Derivatives Using Vilsmeier Reagen
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Reducing of ethyl 4-((2-hydroxy-3-methoxybenzylidene)amino)benzoate (1) afford ethyl 4-((2-hydroxy-3-methoxybenzyl) amino)benzoate (2). Reaction of this compound with Vilsmeier reagent affords novel 2-chloro-[1,3] benzoxazine ring (3). The corresponding acid hydrazide of compound 3 was synthesized from reaction of compound (3) with hydrazine hydrate. Newly series of hydrazones(5a–i) were synthesized from reaction of acid hydrazide with various aryl aldehydes. Antibacterial activity of the hydrazones wassecerned utilizing gram-negative and gram-positive bacteria. Compound (5b) and (5c) exhibited significant antibacterial ability against both gram-negative and gram-positive bacteria, while the compounds(5a) showed mild antibacterial activit

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Publication Date
Fri Nov 01 2019
Journal Name
Biochemical And Cellular Archives
ASSOCIATION OF SERUM INSULIN-LIKE GROWTH FACTOR-1 WITH OBESITY IN TYPE 2 DIABETIC IRAQI PATIENTS AND ACUTE RENAL FAILURE
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ABSTRACT : Diabetes mellitus stands for a set of metabolic diseases that if they are not managed, they can initiate threatening life problems. This study hypothesizes that insulin-like growth factor-1 level can be used as a biomarker for early diagnosing renal problems in patients with type 2 diabetic disease. This study included 30 recently identified type 2 diabetic patients with acute renal malfunction who had an entrance in National Diabetic Center,AL-Mustansiriyah University.They have beenin the Center from October 2018 up to end of April 2019. Their age range has been (40-62) years. Comprehensive clinical investigationhas beencompleted for each patient to discount other diabetic complications like cardiac, neurologic and eye complicat

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Publication Date
Thu Oct 20 2022
Journal Name
Nano Biomedicine And Engineering
DFT-Quantum Chemical and Experimental Studies of a New 2-(Substituted Thio) Furan as a Corrosion Inhibitor in Acidic Media
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The corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surfa

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Publication Date
Sun Apr 01 2018
Journal Name
Journal Of Educational And Psychological Researches
The norms of Minnesota multi faces personality inventory (second edition) MMPI-2 and the sixteen personality factor questionnaire of catel (fifth edition)
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The aim of the current study is to create special norms of the second edition of Minnesota multi faces personality inventory, and the fifth edition of the sixteen personality factor questionnaire of catel. To this end, the researcher applied the Minnesota multi faces personality inventory over a sample of (1646) secondary and university students as well as plenty of disorders. She also applied the sixteen personality factor questionnaire of catel on (4700) secondary and university students. SPSS tools were used to process data.  

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Publication Date
Sat Apr 30 2022
Journal Name
Pakistan Journal Of Medical And Health Sciences
Evaluation of Cytotoxic T-Lymphocyte Antigen 4 Polymorphism and Soluble Immune Checkpoint Level Among A Sample of Sars-Cov-2 Iraqi Patients
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Objective: To Evaluate the Roley of Cytotoxic T-Lymphocytek antigen 4 Polymorphism and soluble immune checkpoint level (PD-1,PDL-1 and CTLA-4 ) in SARS-Cov-2 patients. Methods: Fromt October 2020 to April 2021, the currentk study was conducted in Baghdad-Iraq. Ninety patients with Confirmatory SARS-Cov-2 by PCR were inclusion in the study, and they were seeking treatment at Medical City in Baghdad's Teaching Hospital (BTH). Patients with SARS-Cov-2 were divided into two groups: those with Sever SARS-Cov-2 symptom and those with mild - moderate SARS-Cov-2 symptoms (cross sectional study. Patients with another form of autoimmune illness, malignant, diabetes, under the age of 18 and pregnant women were excluded. Results: Data rega

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Publication Date
Wed Sep 27 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Assessment of Serum Levels of Advanced Oxidation Protein Products in Type 2 Diabetic Patients with and without Retinopathy Taking Different Antidiabetic Treatments
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The goal of this study was to investigate the protein peroxidation role by measuring serum levels of advanced oxidation protein products (AOPP) in type 2 diabetic patients with or without retinopathy and comparing them to controls to see if circulating AOPP levels can be used as a detection biomarker for DR. And see which of the two widely used antidiabetic treatment groups had the most impact on this oxidative stress marker. The groups were divided into two subgroups: 1) 70 type 2 diabetic patients (36 male, 34 female), 35 with diabetic retinopathy (DR) and 35 with no evidence of DR, and 2) non-diabetic controls (11 male, 9 female) were chosen from Ibn AL-Haitham Hospital for Ophthalmology and a Specialized Center for Endocrinology and Dia

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Publication Date
Thu Jan 01 2015
Journal Name
Ibn Al-haitham J. For Pure & Appl. Sci.
Synthesis and Characterization of Some Metal Complexes of [N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol- 4-ylcarbamothioyl) acetamide]
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A new ligand [N- (1,5- dimethyl -3- oxo- 2 – phenyl - 2 ,3 – dihydro -1H- pyrazol -4- ylcarbamothioyl) acetamide] (AAD) was synthesized by reaction of acetyl isothiocyanate with 4-aminoantipyrine, The ligand was characterized by micro elemental analysis C.H.N.S., FT-IR ,UV-Vis and 1H-13CNMR spectra, some transition metals complex of this ligand were prepared and characterized by FT-IR, UV-Vis spectra, conductivity measurements, magnetic susceptibility and atomic absorption. From the obtained results the molecular formula of all prepared complexes were [M(AAD)2(H2O)2]Cl2 (M+2 = Mn, Co, Ni, Cu, Zn, Cd and Hg),the proposed geometrical structure for all complexes were octahedral.

Publication Date
Tue Dec 01 2015
Journal Name
Journal Of Al-nahrain University-science
Synthesis of Polyacrylamides from Derivatives 2-Aminobenzothiazole and also Preparation of Dibutylphthalate as a Plasticizer to Estimate Plasticization Behaviour for Prepared Polymers
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