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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
Fri Jan 01 2016
Journal Name
مؤتمر النسوي الثالث / كلية العلوم للبنات
Synthesis , Characterization and study of Biological Activities of Mixed Ligand-Complexes of Saccharin and Trimethoprim with Ni(II),Co(II),Cu(II), Hg(II) and Cd(II)
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Publication Date
Sat Sep 01 2012
Journal Name
Australian Journal Of Basic And Applied Sciences
Electrochemical interferences of Mn<sup>2+</sup> with Hg<sup>2+</sup>, Cd<sup>2+</sup> and Cu<sup>2+</sup> at different modified GCE
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Glassy carbon electrode (GCE) was modified with carbon nanotubes CNT and C60 by attachment and solution evaporation techniques, respectively. CNT/Li+/GCE and C60/Li+/GCE were prepared by modifying CNT/GCE and C60/GCE in Li+ solution via cyclic voltammetry (CV) potential cycling. The sensing characteristics of the modified film electrodes, demonstrated in this study for interference of Mn2+ in different heavy metals ion esp. Hg2+, Cd2+ and Cu2+. The interfering effect was investigated that exert positive interference on the redox peaks of Mn2+. The modification of GCE with nano materials and Li+ act an enhancement for the redox current peaks to observe the effect of interference for Mn2+ in 1:1 ratio with different heavy metals ion.

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Publication Date
Fri Sep 27 2019
Journal Name
Iop Conf. Series: Journal Of Physics: Conf. Series
Preparation and Spectroscopic Characterization of Chromium(III) and Iron(III) Mixed Ligand Complexes
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.Curcumin (Cur) and L phenylalanine (Phy) compounds were used to prepare two mixed ligand complexes with Cr (III) and Fe (III) ions. The synthesized complexes are characterized by using conductivity measurement and different spectral methods like FT-IR and UV- Vis .Molar conductance and analytical studies confirmed that the complexes exhibit octahedral geometry., suggest that the complexes are formed in 1: 1 :2 [ L : Metal : 2phe ] ratio and they proposed to have the general formulae [M(Cur)(phe)2] Cl (M= Cr (III) and Fe (III) The compound dyeing method was studied and applied to acrylic fabric.The antibacterial activity of curcumin, phenylalanine and their mixed ligand complexes were examined on pathogenic bacterial strains and showed good

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Publication Date
Sat Jul 01 2023
Journal Name
Journal Of Physics: Conference Series
Mixed Ligand Complexes of Schiff Base and Nicotinamide: Synthesis, Characterization and Antimicrobial Activities
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A new Schiff base of HL has been synthesized from amoxicillin drug and 4- Chlorobenzophenone. Cr (III), Fe (III), Co (II), Ni (II), Cu (II), Cd (II) and Hg (II) mixed ligands complexes of Schiff base and Nicotinamide. Diagnosis of synthesis ligand and its complexes are done by 1HNMR, 13CNMR and thermal analysis for HL ligand, FTIR, UV-visible, molar conductance, CHN analysis, magnetic susceptility and atomic absorption. Octahedral geometries have been suggested for all complexes. All compounds under study were tested antimicrobial activity against four type of bacteria such as Pseudomonas aeruginosa, Escherichia coli, Staphylococcus aureus Bacillis subtilis in nutrient agar.

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Publication Date
Fri Dec 23 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Anti-obesity effect of simvastatin and omega-3 and its combination on obese model male Wistar rats: Effect of simvastatin, omega-3 and their combination on UCP1
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      Strategies to reduce obesity have become main priority for many health institution and health staff around the world, as the prevalence of obesity has risen and exacerbated in most of the world mainly because of the modern life style which tend to be more sedentary with an increase eating unhealthy fast western food. Many years ago, the lipid-lowering drug simvastatin; and omega-3 were considered as a traditional lipid-lowering drug that have been well-documented to possess anti-inflammatory, cardioprotective and triglyceride-lowering properties; and their co-administration may demonstrate a complementary effect in lowering patients' triglycerides and total cholesterol to treat atherosclero

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Publication Date
Fri Sep 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
A Comparative Study for Estimate Fractional Parameter of ARFIMA Model
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      Long memory analysis is one of the most active areas in econometrics and time series where various methods have been introduced to identify and estimate the long memory parameter in partially integrated time series. One of the most common models used to represent time series that have a long memory is the ARFIMA (Auto Regressive Fractional Integration Moving Average Model) which diffs are a fractional number called the fractional parameter. To analyze and determine the ARFIMA model, the fractal parameter must be estimated. There are many methods for fractional parameter estimation. In this research, the estimation methods were divided into indirect methods, where the Hurst parameter is estimated fir

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Publication Date
Sun Mar 04 2018
Journal Name
Journal Of The College Of Education For Women
Novel of (Ya Mariam), for Sinan Antwane : A Pragmatic Study
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Pragmatics looked at literary discourse as an external subject that needed an actor and based on a communicative relationship, that is, it examines literary work by focusing on the author's intent, and attempting to monitor the pilgrim and logical dimension in the text. It focuses on the practical and communicative aspect of the language, which aims to convince the recipient and his or her emotional influence.And the novel (Yamrim) starting from the title (Sos) communication, and building dialogue and pilgrims based on two different logic completely, the logic of optimism and look at things with absolute objectivity, the logic of pessimism and closure and look at things with absolute passion. These two tendencies are embodied by the char

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Publication Date
Tue Nov 11 2025
Journal Name
Journal Of Baghdad College Of Dentistry
The effect of different finishing and polishing systems on surface roughness of new low polymerized composite materials (An in vitro study)
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Background: Prophylaxis methods are used to mechanically remove plaque and stain from tooth surfaces; such methods give rise to loss of superficial structure and roughen the surface of composites as a result of their abrasive action. This study was done to assess the effect of three polishing systems on surface texture of new anterior composites after storage in artificial saliva. Materials and methods: A total of 40 Giomer and Tetric®N-Ceram composite discs of 12 mm internal diameter and 3mm height were prepared using a specially designed cylindrical mold and were stored in artificial saliva for one month and then samples were divided into four groups according to surface treatment: Group A (control group):10 specimens received no surfa

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Publication Date
Tue Aug 01 2017
Journal Name
Journal Of Multidisciplinary Engineering Science And Technology (jmest)
Study The Influence Of Sn Dopant On The Surface Topography And Some Physical Properties Of CdSe Films Prepared By Evaporation Technique
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Publication Date
Sat Oct 01 2022
Journal Name
Digest Journal Of Nanomaterials And Biostructures
Preparation and study effect of vacuum annealing on structure and optical properties of AgCuInSe<inf>2</inf> thin film
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