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DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations
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This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study. The results portray satisfactory geometrical parameters for bulk CoCu2O3, and a band gap of 1.25 e V. Furthermore, we clarified the stoichiometrically balanced inverted (010)CoCuO, and the non-stoichiometric (001)CuOCu, (001)CoOCo, (110)OCoO and (110)CoOCu surface terminations as the most stable configurations, out of which, the (001)CuOCu shows the optimum stability in ambient conditions. The systematic approach applied in this study should prove instrumental for the analysis of other 3-element multicomponent systems. To the best of our knowledge, the present study is the first to report DFT + U analysis to any 3-multicompnent systems with two of them requires inclusion of U treatment (i.e., f- and d- orbitals) in the electronic structure calculations.

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Publication Date
Sun Dec 01 2013
Journal Name
Toxicon
Methods for simultaneous detection of the cyanotoxins BMAA, DABA, and anatoxin-a in environmental samples
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Publication Date
Tue Jun 01 2021
Journal Name
Baghdad Science Journal
Mesoporous Silica Nanoparticles as a System for Ciprofloxacin Drug Delivery; Kinetic of Adsorption and Releasing
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Mesoporous silica (MPS) nanoparticle was prepared as carriers for drug delivery systems by sol–gel method from sodium silicate as inexpensive precursor of silica and Cocamidopropyl betaine (CABP) as template. The silica particles were characterized by SEM, TEM, AFM, XRD, and N2adsorption–desorption isotherms. The results show that the MPS particle in the nanorange (40-80 nm ) with average diameter equal to 62.15 nm has  rods particle morphology, specific surface area is 1096.122 m2/g, pore volume 0.900 cm3/g, with average pore diameter 2.902 nm, which can serve as efficient carriers for drugs. The adsorption kinetic of Ciprofloxacin (CIP) drug was studied and the data were analyzed and found to match well with

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Publication Date
Thu Nov 08 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Macrovascular and microvascular complications in type 2 diabetic Iraqi patients treated by metformin and glibenclamide versus metformin and sitagliptin
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Background: In type 2 diabetes mellitus there is a progressive loss of beta cell function. One new
approach yielding promising results is the use of the orally active dipeptidyl peptidase-4 (DPP-4)
inhibitors for type 2 diabetes mellitus.
Objective: This study aims at comparing the possible occurrence of macrovascular & microvascular
complications in Iraqis patients with type 2 diabetes mellitus using two combinations of drugs
metformin + glibenclamide and metformin + sitagliptin.
Methodology: Sixty eight T2DM patients and 34 normal healthy individuals as control group were
enrolled in this study and categorized in to two treatment groups. The group 1 (34 patients ) received
metformin 500 mg three times daily

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Publication Date
Mon Jan 01 2018
Journal Name
Journal Of Physics: Conference Series
Study electron transport coefficients for Ar, O2 and their mixtures by using EEDF program
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Publication Date
Mon Nov 15 2021
Journal Name
Egyptian Journal Of Chemistry
Green Synthesis by Zygophyllum Coccineum Leaves Extract for Preparing ZnO Nanoparticles, and Characteristics Study.
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Publication Date
Sun Jan 01 2006
Journal Name
Ipmj-iraqi Postgraduate Medical Journal
Elucidation of a role for the aqueous extract of borage in mammary gland growth and development
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Herbal remedies are used in induction of lactation. In view of that .Borage Officinalis was employed to ensure an abundant milk supply or rectify milk insufficiency .However, this remedy has not been scientifically tested .The animals were treated with the aqueous extract of Borage Officinalis flowers at a daily concentration of 100 mg / kg body weight /ml for each rat through Oro-gastric tube for 14 days. Animals were subdivided into subgroups according to their physiological status. Mammary glands of these animals were processed for histological, histochemical and immunohistochemical studies. Parameters indicated that the aqueous extract of Borage Officinalis flowers induced lactogenesis in the mammmary glands of virgin and pregnant rats

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Publication Date
Wed Jan 04 2006
Journal Name
The Iraqi Postgraduate Medical Journal
Elucidation of a Role for the Aqueous Extract of Borage in Mammary Gland Growth and Development
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Publication Date
Sat Jan 01 2011
Journal Name
International Journal Of Data Analysis Techniques And Strategies
A class of efficient and modified testimators for the mean of normal distribution using complete data
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Publication Date
Sun Jan 30 2022
Journal Name
Heat Transfer
Theoretical and experimental investigation of a heat pipe heat exchanger for energy recovery of exhaust air
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Heat pipes and two‐phase thermosyphon systems are passive heat transfer systems that employ a two‐phase cycle of a working fluid within a completely sealed system. Consequently, heat exchangers based on heat pipes have low thermal resistance and high effective thermal conductivity, which can reach up to the order of (105 W/(m K)). In energy recovery systems where the two streams should be unmixed, such as airconditioning systems of biological laboratories and operating rooms in hospitals, heat pipe heat exchangers (HPHEs) are recommended. In this study, an experimental and theoretical study was carried out on the thermal performance of an air‐to‐air HPHE filled with two refrigerants as working fluids, R22 and R407c. The heat pipe he

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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conf. Series
Composition, Characterization and Antibacterial activity of Mn(II), Co(II),Ni(II), Cu(II) Zn(II) and Cd(II) mixed ligand complexes Schiff base derived from Trimethoprim with8- Hydroxy quinoline
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New Schiff base ligand 2-((4-amino-5-(3, 4, 5-trimethoxybenzyl) pyrimidin- 2-ylimino) (phenyl)methyl)benzoic acid] = [HL] was synthesized using microwave irradiation trimethoprim and 2-benzoyl benzoic acid. Mixed ligand complexes of Mn((ІІ), Co(ІІ), Ni(ІІ), Cu(ІІ), Zn(ІІ) and Cd(ІІ) are reacted in ethanol with Schiff base ligand [HL] and 8-hydroxyquinoline [HQ] then reacted with metal salts in ethanol as a solvent in (1:1:1) ratio. The ligand [HL] is characterized by FTIR, UV-Vis, melting point, elemental microanalysis (C.H.N), 1H-NMR, 13C-NMR, and mass spectra. The mixed ligand complexes are characterized by infrared spectra, electronic spectra, (C.H.N), melting point, atomic absorption, molar conductance and magnetic moment me

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