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Engineering promising A-π-D type molecules for efficient organic-based material solar cells
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Within this work, to promote the efficiency of organic-based solar cells, a series of novel A-π-D type small molecules were scrutinised. The acceptors which we designed had a moiety of N, N-dimethylaniline as the donor and catechol moiety as the acceptor linked through various conjugated π-linkers. We performed DFT (B3LYP) as well as TD-DFT (CAM-B3LYP) computations using 6-31G (d,p) for scrutinising the impact of various π-linkers upon optoelectronic characteristics, stability, and rate of charge transport. In comparison with the reference molecule, various π-linkers led to a smaller HOMO–LUMO energy gap. Compared to the reference molecule, there was a considerable red shift in the molecules under study (A1–A4). Therefore, based on the analysis of energy level, A4 and A3 were shown to be promising non-fullerene acceptors with the designed donors for applications in solar cells. It is hoped that the current study would provide theoretical insights into the design and amplification of optoelectronic characteristics of suggested frameworks on a grand scale in comparison with the reference molecules.

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Publication Date
Mon Jun 01 2015
Journal Name
Journal Of The College Of Languages (jcl)
An Analysis of Textual Themes in M.A Theses and Ph. D. Dissertations Written by Iraqi EFL Learners
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The present study investigates the realization and significance of textual themes in the organizational structure of M.A theses and Ph.D. dissertations, namely: the abstracts, introductions and conclusions, since in such parts the students depend on their own expressions, styles and constructions to express different viewpoints, plans, inferences, etc. The study also investigates the similarities and differences between M.A theses and Ph.D. dissertations concerning the use of textual themes;it sets out to conduct a detailed analysis of textual themes used in such texts. In conducting such an analysis, the study adopts Halliday's (1994) approach of textual themes. The results of such an analysis have clearly shown that, in spite of the di

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Publication Date
Sat Jun 18 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Some Pro and Anti-Inflammatory Cytokines in Children with Tonsillitis and their Correlations with Vitamin D Deficiency
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Inflammation of the tonsils could be described as acute tonsillitis, mainly due to infection. Recurrent tonsillitis could be defined as 3-7 episodes during the first 3 years of age. Vitamin D, which is a neuro-hormone with pleiotropic biological activities may modulate the immune response by alleviation, and stimulation of Th1 and Th2 cell proliferation, respectively, that influence the stimulation, synthesis, and secretion of both pro and anti-inflammatory cytokines. In this study we aimed to shed light on the levels of vitamin D in children with different episodes of tonsillitis in association with levels of interleukins (TNFα, IL-2, IL-4, IL-10). Blood samples were collected from 48 participants in 3 groups: control, acute tonsilliti

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Publication Date
Mon Aug 01 2022
Journal Name
Optik
Assessing the optoelectronic performance of d-orbital doped cubic HfO2: The case of W, Nb, and Mo
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This contribution provides an atomistic understanding into the impact of W, Nb, and Mo co-substitution at Hf-site of cubic HfO2 lattice to produce Hf1−xTMxO2 system at x = 25%. The calculations have been performed under the framework of density functional theory supported by Habbured parameter (DFT+U). Structural analysis demonstrates that the recorded lattice constants is in good coherence with the previously published results. For the lattice parameters, contraction by 1.33% comparing with the host system has been reported. Furthermore, the doping effect of TM on the band gap leads to its reduction in the resulting Hf0.75TM0.25O2 configurations. The partial density of states (PDOS) indicate that hybridization through localized electroni

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Publication Date
Fri Aug 06 2021
Journal Name
Research Journal Of Pharmacy And Technology
Synthesis, Antimicrobial evaluation and Docking study of new Schiff bases of benzo[d]oxazol-5-amine derivatives.
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Objective: Benzoxazole derivatives have antifungal, anticancer, antibacterial, and anticonvulsant function. Encouraged by this comment, we agreed to synthesize new Benzoxazole compounds connected to the bases of Schiff's. Methods: 2,4-diaminophenol (1) was prepared by the reaction of 2,4-dinitrophenol and sodium dithionate. Compound (1) reacted with either acetic acid to afford compound (2) or with formic acid to afford compound (3). The Schiff bases were preparation from the reaction condensing reaction of compound (2) or (3) and aromatic aldehydes or ketone; [p-nitrobenzaldehyde, p-hydroxybenzaldehyde, p-chlorobenzaldehyde, p-bromoacetophenone and terephthaldehyde]. Results: FTIR and 1H-NMR spectroscopy characterized all of the pr

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Publication Date
Sat Sep 30 2023
Journal Name
Journal Of The College Of Education For Women
The Prophetic Speeches (Hadith) on Sciences and Scientists: Application of the "Text from Text and D+" Theory
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This study aims to apply the theory of "Text from Text and the Plus Dimension" in the analysis of the Prophetic discourse found in the section on the virtues of knowledge and scholars from Imam Sahih al-Bukhari's book. This section covers several topics, including the virtue of gathering for the sake of learning, the superiority of a scholar over a worshipper, the excellence of jurisprudence in the religion of Allah, the acquisition of knowledge through the passing away of scholars, the merit of inviting people to Allah, the continuing benefit of beneficial knowledge after a scholar's demise, the warning against seeking knowledge for purposes other than Allah, and the Prophet seeking refuge from knowledge tha

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Publication Date
Thu Jun 08 2017
Journal Name
International Journal Of Applied Chemistry
Synthesis and characterization of some New Oxazepine Compounds Containing 1,3,4-Thiadiazole Ring Derived form D-Erythroascorbic Acid
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This search include the synthesis of some new 1,3-oxazepine derivatives have been prepared, starting from reaction of L-ascorbic acid with dry acetone in presence of dry hydrogen chloride afforded the acetal (I). Treatment of the latter with p-nitrobenzoyl chloride in dry pyridine yielded the ester (II) which was dissolved in (65%) acetic acid in absolute ethanol yielded the glycol (III). The reaction of the glycol (III) with sodium periodate in distilled water at room temperature produced the aldehyde (IV). The compound (V) [2-amino-5-mercapato-1,3,4-thiadiazole] was prepared through the reaction of thiosemicarbazide with carbon disulphide (CS2) in entity of anhydrous (Na2CO3) in (abs. ethanol ). Compound (VI) [2-(5-mercapto-1,3,4-thiadiaz

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Publication Date
Mon Aug 01 2022
Journal Name
Optik
Assessing the optoelectronic performance of d-orbital doped cubic HfO2: The case of W, Nb, and Mo
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This contribution provides an atomistic understanding into the impact of W, Nb, and Mo co-substitution at Hf-site of cubic HfO2 lattice to produce Hf1−xTMxO2 system at x = 25%. The calculations have been performed under the framework of density functional theory supported by Habbured parameter (DFT+U). Structural analysis demonstrates that the recorded lattice constants is in good coherence with the previously published results. For the lattice parameters, contraction by 1.33% comparing with the host system has been reported. Furthermore, the doping effect of TM on the band gap leads to its reduction in the resulting Hf0.75TM0.25O2 configurations. The partial density of states (PDOS) indicate that hybridization through localized electroni

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Publication Date
Sun Jun 02 2019
Journal Name
Baghdad Science Journal
Effect of D-Mannose on Gene Expression of Neuraminidase Produced from Different Clinical Isolates of Pseudomonas aeruginosa
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The present work aimed to investigate the neuraminidase (nan1) gene expression in 32 different clinical isolates of Pseudomonas aeruginosa to explore the role of the enzyme in different types of infection and might give a better understanding of host cell-pathogens interaction. In addition, the effect of monosaccharide D-mannose on neuraminidase gene expression in eight isolates was studied by utilizing a reverse transcription-quantitative polymerase chain reaction (RT-qPCR). The results demonstrated that the highest expression of nan1 gene was in otitis samples (208,913.81) which were significantly higher than that from other infections (P < 0.01). While, the concentrations of gene copies obtained from urin

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Publication Date
Sat Oct 01 2016
Journal Name
2016 6th International Conference On Information Communication And Management (icicm)
Enhancing case-based reasoning retrieval using classification based on associations
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Publication Date
Fri Apr 15 2022
Journal Name
Sustainability
Evaluation of Physio-Chemical Characteristics of Bio Fertilizer Produced from Organic Solid Waste Using Composting Bins
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Background: The possibility of converting the organic fraction of municipal solid waste to mature compost using the composting bin method was studied. Nine distinct treatments were created by combining municipal solid waste (MSW) with animal waste (3:1, 2:1), poultry manure (3:1, 2:1), mixed waste (2:1:1), agricultural waste (dry leaves), biocont (Trichoderm hazarium), and humic acid. Weekly monitoring of temperature, pH, EC, organic matter (OM percent), and the C/N ratio was performed, and macronutrients (N, P, K) were measured. Trace elements, including heavy metals (Cd and Pb), were tested in the first and final weeks of maturity. Results: Temperatures in the first days of composting reached the thermophilic phase in MSW compost

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