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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
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Comparative Study between Oral Hypoglycemic Drugs Repaglinide, Glibenclamide and Rosiglitazone on Some Biochemical Parameters in Type 2 Diabetic Patients
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Type 2 diabetes mellitus is often characterized by hyperglycemia as a result of increased insulin resistance in hepatic/peripheral tissues and pancreactic B-cell dysfunction. Approximately 92% of patients with type 2 diabetes mellitus demonstrate insulin resistance, however hyperglycemia is always a consequence of insulin deficiency. This study was done on 120 patients newly diagnosed diabetes type 2 characterized by dyslipidemia that is increased triglycerides and decreased HDL. Hypoglycemia and weight gain are common problem with oral sulfonyl urea drugs. In this work three different oral hypoglycemic drugs repaglinide and glibenclamide (insulin secretagogues) and rosiglitazone (insulin sensitizer) were used for treatment of patients w

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Publication Date
Sat Feb 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
The impact of customer contact on operation performance Case study in the specialist Dental Centre in Al-alwia
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the researchers Sought to determine the impact of the customer contact (Within a client contact there are two times, first is the total time required to create a service and within it there is contact time while the second time is the time of client contact ؛ where means a time that records the physical presence of the customer during the process of service) on operations performance by concentrate attention on the cost (labor productivity) and quality (patient ratio to the doctor) and speed (cycle time) and flexibility (the flexibility range) , as well as ruling out variable of innovation because of impossibility to measure this variable in the Specialty Center for Dental in al-alwia due to the center is lacking of mechanisms t

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Publication Date
Mon Dec 03 2018
Journal Name
Journal Of Engineering
The Effect of Urban Land Use Changing on Green Area Neighborhoods No. 336 & 338 in Baghdad – Case Study
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The role of the green areas lies in being one of the systems that plays the vital role in achieving the environmental dimension besides the socio-cultural body and the economic dimension in the hidden value of ecosystem services. However, many developing countries are characterized by a state of low community environmental awareness, which coincides with the basic need for land for housing and other uses, to take precedence over nature protection strategies. In the absence of clear planning and long-term planning strategies, all this led to abuses and violations of urban land use. In Iraq, the situation became more apparent due to the political, security and social conditions that followed the year 2003. Hence, the resea

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Publication Date
Sun Aug 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
The effect of the environmental management system on the clean production strategy / case study in Middle Refineries Company
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The aim of this research is to measure and analyze the gap between the actual reality and the requirements of the environmental management system in the middle refineries company/refinery cycle according to ISO14001: 2015, as well as to measure the availability of a clean production strategy and test the relationship and impact between the availability of the requirements of the standard and a clean production strategy for the actual reality in the company.

The research problem was determined by the extent to which the requirements of the environmental management system are applied according to ISO14001: 2015 in the middle refineries company? To what extent are the required clean production strategies ava

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Publication Date
Fri Feb 08 2019
Journal Name
Iraqi Journal Of Laser
The Combined Effect of Q-Switched Nd:YAG Laser (532 Nm) and Safranin O on the Growth of Pseudomonas Aeruginosaand its Susceptibilityto Antibiotics and Pyocyanin Production
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Twenty five samples out of sixty wound swabs taken from burn patients were identified as P. aeruginosabacteria by conventional methods. Antibiotics susceptibility tests were performed against thirteen antibiotics. P. aeruginosa samples were treated with 0.5 mg/ml of Safranin O solution then irradiated with 532nm Q-switched Nd:YAG laser at four energy densities (0.324, 0.704, 1.380, and 1.831 J/cm2) for different times of 5, 8 and 11 minutes with 5Hz repetition rate. The viability, susceptibility to antibiotic and production of pyocyanin were determined before and after irradiation. The results showed that the number of CFU/ml of P. aeruginosa decreased with increasing the dose of irradiation. Complete killing of cells was observed at 1.8

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Publication Date
Wed Aug 30 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Dete· rmination of 6 -Mixing Ratios of y­ Transitions From Levels of llo, 112 u 4 Cd populated in The 110 112 ' 114 Cd (n,Ii y) Reactions
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The  o - mixing. ratios  of y- transitions from level of 1 Hi. 11 - 1 4

 

Cd   populated  in  the

 

1 H1•

 

112

 

11 4

 

Cd  (n,n  'Y)  reactions  .have  beeh

 

cakulated in the  present  work  u$_  ing the .2-   rati9 method. The results. obtained confirm the validit)l of this m'ethod and its cÂ

L

 
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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
On Semigroup Ideals and Right n-Derivation in 3-Prime Near-Rings
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 The current paper studied the concept of right n-derivation satisfying certified conditions on semigroup ideals of near-rings and some related properties. Interesting results have been reached, the most prominent of which are the following: Let M be a 3-prime left near-ring and A_1,A_2,…,A_n are nonzero semigroup ideals of M, if d is a right n-derivation of M satisfies on of the following conditions,
d(u_1,u_2,…,(u_j,v_j ),…,u_n )=0 ∀ 〖 u〗_1 〖ϵA〗_1 ,u_2 〖ϵA〗_2,…,u_j,v_j ϵ A_j,…,〖u_n ϵA〗_u;
d((u_1,v_1 ),(u_2,v_2 ),…,(u_j,v_j ),…,(u_n,v_n ))=0 ∀u_1,v_1 〖ϵA〗_1,u_2,v_2 〖ϵA〗_2,…,u_j,v_j ϵ A_j,…,〖u_n,v_n ϵA〗_u ;
d((u_1,v_1 ),(u_2,v_2 ),…,(u_j,v_j ),…,(u_n,v_n ))=(u_

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Publication Date
Sun Sep 06 2009
Journal Name
Baghdad Science Journal
A Study of the Nutritional Behavior and Body Mass Indexes for Students of Age (17-25) Years In Baghdad, Iraq.
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The aim of this study was to assess the nutritional status for samples at the age of 17-15 years. These samples were taken from secondary schools and universities in Baghdad area, 123 of them were male and 261 were female. Data on weight, height and body mass index (BMI) were determined in each individual. Smaller sample of 215 individuals (male and female) from the original sample was taken in order to record their nutritional behavior and daily food intake during the 24 hours prior to the visit through personal meeting using special questionnaire. The results showed that the weight and the height were within the range of the people of neighboring Arab countries, who are in the same age. Beside 44.4- 55.95% of these samples were within t

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Publication Date
Sun Jun 05 2011
Journal Name
Baghdad Science Journal
A Study of Some Physical Properties for Binary System of Cyclohexane with n-decane and 1-pentanol at Different Temperatures
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mixtures of cyclohexane + n-decane and cyclohexane + 1-pentanol have been measured at 298.15, 308.15, 318.15, and 328.15 K over the whole mole fraction range. From these results, excess molar volumes, VE , have been calculated and fitted to the Flory equations. The VE values are negative and positive over the whole mole fraction range and at all temperatures. The excess refractive indices nE and excess viscosities ?E have been calculated from experimental refractive indices and viscosity measurements at different temperature and fitted to the mixing rules equations and Heric – Coursey equation respectively to predict theoretical refractive indices, we found good agreement between them for binary mixtures in this study. The variation of th

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Publication Date
Sun Dec 20 2020
Journal Name
Journal Of Global Pharma Technology
Synthesis, Characterization, Antibacterial and Antifungal Activity of Some Bis (1, 3, 4-oxadiazole) Polymer
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Pyridine-2, 6-dicarbohydrazide comp (2) was synthesized from ethanolic solution of diethyl pyridine-2, 6- dicarboxylate comp (1) with excess of hydrazine hydrate. Newly five polymers (P1-P5) were synthesized from reaction of pyridine-2, 6-dicarbohydrazide comp (2) with five different di carboxylic acid in the presence of poly phosphoric acid (PPA). The antibacterial activity of the synthesized polymers was screened against some gram positive and gram negative bacteria. Antifungal activity of these polymers was evaluated in vitro against some yeast like fungi such as albicans (candida albicans). Polymers P3, P4 and P5 exhibited highest antibacterial and antifungal against all microorganisms under test.