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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 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
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
Sat Oct 27 2018
Journal Name
Surface And Coatings Technology
Effect of surface treatment of zirconia-ceramic dental restorations
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The zirconia ceramic restoration (ZCR) is used as substitutes for the metal-ceramic restoration. Clinical studies demonstrating of ZCRs showed a high fracture incidence of veneering layer than metal-ceramic restorations. This attributed to the low bond strength of zirconia to veneering ceramic as a result of lacking of glass content in its matrix. Surface treatment was proposed to improve the bonding strength between zirconia and veneering ceramic. Several studies revealed that some treatment such as airborne particle abrasion (APA) is responsible for generating chipping of veneering ceramic. The study aimed to develop a new zirconia coatings to increase bonding strength between zirconia substrate and veneering porcelain. Three groups of 15

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Publication Date
Sun Mar 05 2017
Journal Name
Baghdad Science Journal
Study a concentration of Uranium for samples of soil from Falluja City using PM-355
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In this study a concentration of uranium was measured for twenty two samples of soil distributed in many regions (algolan, almoalmeen, alaskary and nasal streets) from Falluja Cityin AL-Anbar Governorate in addition to other region (alandlos street) as a back ground on the Falluja City that there is no military operations happened on it. The uranium concentrations in soil samples measured by using fission tracks registration in (PM-355) track detector that caused by the bombardment of (U) with thermal neutrons from (241Am-Be) neutron source that has flux of (5×103n cm-2 s-1). The concentrations values were calculated by a comparison with standard samples. The results shows that the uranium concentrations algolan street varies from(1.

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Publication Date
Thu Sep 01 2022
Journal Name
Brazilian Journal Of Chemical Engineering
A computational study on the potential application of Ca12O12 cluster for sensing of fungicide molecule
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Density functional theory calculations are employed to investigate the impact of edifenphos molecule on the reactivity and electronic sensitivity of pure calcium oxide (CaO) nanocluster. The strong adsorption of edifenphos molecule on CaO nanocluster occurs by the sulfur head of the adsorbate, and the amount of the energy of this adsorption is around − 84.40 kcal/mol. The adsorption of edifenphos molecules results in a decrease in the values of Eg of CaO from 4.67 to 3.56 eV, as well as an increase in the electrical conductance. Moreover, the work function of CaO nanocluster is significantly affected, which changes the current of the field emission electron. Eventually, the recovery time is calculated around 99 ms at ambient temperature f

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Publication Date
Mon Jan 01 2024
Journal Name
Dental Hypotheses
Effect of Surface Treatments with Plasma and Chemical Bond on Shear Bond Strength of Acrylic Denture Teeth to Flexible and Heat-Cured Denture Base Material: An In Vitro Study
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Introduction: We aimed to evaluate the shear bond strength of acrylic denture teeth to flexible and heat-cured denture base material after surface treatments with argon plasma, chemical bonding agent (PALFIQUE universal), and combination. Methods: A total of 80 incisor acrylic denture teeth were treated with a argonplasma, chemical bond (PALFIQUE universal bond), and a combination with 10 samples for each group. The neck (gingival portion) of teeth was cut at a 45° angle, and the teeth were attached to heat-cured acrylic resin and flexible denture base material. All the specimens were stored in artificial saliva for 7 days in an incubator (37 °C). A shear

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Publication Date
Sun Dec 06 2015
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some Metal Complexes with their Sulfamethoxazoleand 4,4'-dimethyl-2,2'-bipyridyl and study Cytotoxic Effect on Hep-2 Cell Line
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The ligand 4-amino-N-(5-methylisoxazole-3-yl)-benzene-sulfonamide(L1) (as a chelating ligand) was treated with Pd(II),Pt (IV) and Au(III) ions in alcoholic medium in order to prepare a series of new metal complexes. Mixed ligand complexes of this primary ligand were prepared in alcoholic medium in presence of the co-ligand 4,4'-dimethyl-2,2'-bipyridyl(L2) with Cu(II) ,Pd(II) and Au(III) ions. The complexes were characterized in solid state using flame atomic absorption, elemental analysis C.H.N.S, FT-IR, UV-Vis Spectroscopy, conductivity and magnetic susceptibility measurements. The nature of some complexes formed in ethanolic solution has been studied following the molar ratio method, also stability constant was studied and the complexes f

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Publication Date
Thu Sep 19 2024
Journal Name
Turkish Computational And Theoretical Chemistry
In-silico design, molecular docking, molecular dynamic simulations, Molecular mechanics with generalised Born and surface area solvation study, and pharmacokinetic prediction of novel diclofenac as anti-inflammatory compounds
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The prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the P

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Publication Date
Sat Dec 24 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
A Comparative Study for the Accuracy of Three Molecular Docking Programs Using HIV-1 Protease Inhibitors as a Model
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Flexible molecular docking is a computational method of structure-based drug design to evaluate binding interactions between receptor and ligand and identify the ligand conformation within the receptor pocket. Currently, various molecular docking programs are extensively applied; therefore, realizing accuracy and performance of the various docking programs could have a significant value. In this comparative study, the performance and accuracy of three widely used non-commercial docking software (AutoDock Vina, 1-Click Docking, and UCSF DOCK) was evaluated through investigations of the predicted binding affinity and binding conformation of the same set of small molecules (HIV-1 protease inhibitors) and a protein target HIV-1 protease enzy

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