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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
Wed Nov 01 2023
Journal Name
Journal Of Dentistry
The in-vitro development of novel enzyme-based chemo-mechanical caries removal agents
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Objectives Bromelain is a potent proteolytic enzyme that has a unique functionality makes it valuable for various therapeutic purposes. This study aimed to develop three novel formulations based on bromelain to be used as chemomechanical caries removal agents. Methods The novel agents were prepared using different concentrations of bromelain (10–40 wt. %), with and without 0.1–0.3 wt. % chloramine T or 0.5–1.5 wt. % chlorhexidine (CHX). Based on the enzymatic activity test, three formulations were selected; 30 % bromelain (F1), 30 % bromelain-0.1 % chloramine (F2) and 30 % bromelain-1.5 % CHX (F3). The assessments included molecular docking, Fourier-transform infrared spectroscopy (FTIR), viscosity and pH measurements. The efficiency

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Publication Date
Mon Jun 19 2023
Journal Name
Journal Of Composites Science
Sawdust-Based Concrete Composite-Filled Steel Tube Beams: An Experimental and Analytical Investigation
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Incorporating waste byproducts into concrete is an innovative and promising way to minimize the environmental impact of waste material while maintaining and/or improving concrete’s mechanical characteristics and strength. The proper application of sawdust as a pozzolan in the building industry remains a significant challenge. Consequently, this study conducted an experimental evaluation of sawdust as a fill material. In particular, sawdust as a fine aggregate in concrete offers a realistic structural and economical possibility for the construction of lightweight structural systems. Failure under four-point loads was investigated for six concrete-filled steel tube (CFST) specimens. The results indicated that recycled lightweight co

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Publication Date
Mon Aug 20 2018
Journal Name
Physical Review E
Dynamical density-functional-theory-based modeling of tissue dynamics: Application to tumor growth
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Publication Date
Thu Nov 14 2024
Journal Name
Journal Of Emergency Medicine, Trauma And Acute Care
Novel isolation and optimization of anti-MRSA bacteriophages using plaque-based biokinetic methods
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Background: MRSA (methicillin-resistant Staphylococcus aureus) is a global health problem. Many people are looking for new ways to combat MRSA, for example by using bacteriophages (phages). It has been extremely challenging to isolate a sufficient quantity of lytic anti-MRSA phages. Therefore, new techniques for separating, refining, and reworking anti-MRSA phages were sought in this study.

Methods: Of 437 S. aureus isolates, nine clinical MRSA isolates were obtained from three hospitals in Baghdad, Iraq and two ATCC MRSA strains were used to separate wild anti-MRS

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Publication Date
Fri May 01 2026
Journal Name
Civil Engineering Journal
Bearing Capacity Enhancement of Hexagonal Skirted Footings: Numerical, Regression, and ANN-Based Prediction
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This paper presents a comprehensive numerical analysis of the improvement in bearing capacity and settlement performance of hexagonal shallow footings with inclined skirts. Various numerical analyses were conducted using PLAXIS 3D to investigate the influence of skirt length-to-footing width (L/B) ratios and skirt inclination angles (θ) on hexagonal footings in loose sand. The models showed very good agreement with experimental data reported in previous studies, with an R² value of 0.996 and a maximum error of less than 4.31%. It was concluded that the inclusion of inclined skirts has a positive effect on bearing capacity, increasing it by up to approximately 2.97 times compared to non-inclined configurations, while significantly

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Publication Date
Wed Nov 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
Building marketing culture and reflection on the mental image Search for a pilot sample of managers in the General Company for Vegetable Oil Industry
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          The subject of marketing culture and mental image is one of the important topics in the field of management. There is no study that combines these two variables. The research is important because of the increasing importance of the subject. The future direction of the company in question will support the company's economic and marketing responsibilities. And reflect the company's mental image, as a culture that contributes to changing the reality of the organization investigated by polling the views of a sample of managers in the General Company for Vegetable Oil Industry, which (30) out of the (65) individual, and There are two hypotheses of research: There is a significant

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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)
Synthesis, Characterization and Antibacterial Activities of Ligand Type N2O4 Schiff base and its Novel Complexes with Co(II), Ni(II), Cu(II) and Zn(II) ions.
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The reaction of 2-amino benzoic acid with 1,2-dichloroethane under reflux in methanol and KOH as a base to gave the precursor [H4L]. The precursor under reflux and drops of CH3COOH which reacted with (2mole) from salicycaldehyde in methanol to gave a new type N2O4 ligand [H2L], this ligand was reacted with (MCl2) Where [M= Co (II), Ni(II), Cu(II) and Zn(II)] in (1:1) ratio at reflux in methanol using KOH as a base, to give complexes of the general formula [M(L)]. All compounds have been characterized by spectroscopic methods [1H NMR ( just to the ligand), FTIR, uv-vis, atomic absorption], melting point, conductivity, chloride content, as well as m

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Publication Date
Tue Mar 10 2020
Journal Name
Journal Of Research On The Lepidoptera
Study of the Association of Glucagon like Peptide-1 Receptors (GLP-1R) Gene Polymorphism and GLP-1 Hormone Levels in Type 2 Diabetics Patients in Iraq
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Publication Date
Sat Dec 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Comparison between the Methods of Ridge Regression and Liu Type to Estimate the Parameters of the Negative Binomial Regression Model Under Multicollinearity Problem by Using Simulation
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The problem of Multicollinearity is one of the most common problems, which deal to a large extent with the internal correlation between explanatory variables. This problem is especially Appear in economics and applied research, The problem of Multicollinearity has a negative effect on the regression model, such as oversized variance degree and estimation of parameters that are unstable when we use the Least Square Method ( OLS), Therefore, other methods were used to estimate the parameters of the negative binomial model, including the estimated Ridge Regression Method and the Liu type estimator, The negative binomial regression model is a nonline

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Publication Date
Sun Mar 01 2009
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Tripodal Tetradentate Ligand Type NS3 and its Complexes with Re(V), Ni(II), Cu(II), Zn(II), Cd(II), and Hg(II)
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This work represents the preparation of the starting material, 3-chloro-2-oxo-1,4-dithiacyclohexane (S) using a new method. This material was reacted with, 4-phenylthiosemicarbazide to give (H3NS3) as a tetradentate ligand H3L. New complex of rhenium (V) with this ligand of the formula [ReO(L)] was prepared. New complexes of the general formula [M(HL)] of this ligand when reacted with some metal ions where: M = Ni(II), Cu(II), Cd(II), Zn(II), Hg(II) have been reported. The ligand and the complexes were characterized by infrared, ultraviolet–visible, mass, 1H nuclear magnetic resonance and atomic absorption spectroscopic techniques and by (HPLC), elemental analysis, and electrical conductivity. The proposed structure for H3L with Re (V) i

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