Within this paper, we developed a new series of organic chromophores based on triphenyleamine (TPA) (AL1, AL-2, AL-11 and AL-22) by engineering the structure of the electron donor (D) unit via replacing a phenyle ring or inserting thiophene as a π-linkage. For the sake of scrutinizing the impact of the TPA donating ability and the spacer upon the photovoltaic, absorptional, energetic, and geometrical characteristic of these sensitizers, density functional theory (DFT) and time-dependent DFT (TD-DFT) have been utilized. According to structural characteristics, incorporating the acceptor, π-bridge and TPA does not result in a perfect coplanar conformation in AL-22. We computed EHOMO, ELUMO and bandgap (Eg) energies by performing frequency a

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

Nanoparticles of Pb_1-xCd_xS within the composition of 0≤x≤1 were prepared from the reaction of aqueous solution of cadmium acetate, lead acetate, thiourea, and NaOH by chemical co-precipitation. The prepared samples were characterized by UV-Vis spectroscopy(in the range 300-1100nm) to study the optical properties, AFM and SEM to check the surface morphology(Roughness average and shape) and the particle size. XRD technique was used to determine the crystalline structure, XRD technique was used to determine the purity of the phase and the crystalline structure, The crystalline size average of the nanoparticles have been found to be 20.7, 15.48, 11.9, 11.8, and 13.65 nm for PbS, Pb_0.75Cd_0.25S,

Three-dimensional cavity was investigated numerical in the current study filled with porous medium from a saturated fluid. The problem configuration consists of two insulated bottom and right wall and left vertical wall maintained at constant temperatures at variable locations, using two discretized heaters. The porous cavity fluid motion was represented by the momentum equation generalized model. The present investigation thermophysical parameters included the local thermal equilibrium condition. The isotherms and streamlines was used to examine energy transport and momentum. The meaning of changing parameters on the established average Nusselt number, temperature and velocity distribution are highlighted and discussed.

In current study a computation fluid dynamic (CFD) technique was used to investigate the effect of groynes shape and spacing on the scour pattern and the maximum scour depth in open channel flow. CFD model have been validated throughout comparing the numerical results with three previous experimental studies for a single groyne located in open channel with three different shapes (L, quadrant, and parabola shapes). The comparison revealed very good agreement between numerical results of the maximum scour depth with the results of all experimental models. Moreover, investigations of the effect of multi-groynes (three groynes and four groynes) arranged in parallel with constant spacing and also with variable spacing have been done, the

The research problem lies in the ambiguity of the usage of propaganda contents by two main media outlets (the Russian RT and American Alhurra) in their news coverage of the Syrian crisis through their websites and the methods used by them to convince users taking into account the mutual propaganda conflict between the United States and Russia in the war against Syria. The objectives of the research can be represented by the following: investigating the contents of American and Russian electronic propaganda towards Syrian crisis.
• Identifying the contents that received most of the coverage in the Syrian crisis by the two news outlets.
• Identifying the terms and phrases that have been most used by the websites of RT and Alhurr

Mottos Of Opposition Movements In iraq during the umayyad period and their religious and political indications - al shia and al khawarij

The research aims to shed light on the recent experience in the Iraqi business environment, which is the experience of the merger. To evaluate a recent experience in an important sector of the Iraqi business sectors, namely the industrial sector to enable decision-makers to review that experience to judge the extent of its success and address some of the lapses that experience that by measuring synergies can be judged on the success of the merger experience or not. The research community is the governmental industrial sector. The research sample included six cases of merger (14) companies before the merger. The Holt method was used to predict the net sales and total cost values ​​before the merger as if it were not merged. Th

Numerical simulations have been carried out on the solar chimney power plant systems. This paper gives the flow field analysis for a solar chimney power generation project located in Baghdad. The continuity, Naver-stockes, energy and radiation transfer equations have been solved and carried out by Fluent software. The governing equations are solved for incompressible, 3-D, steady state, turbulent is approximated by a standard k -  model with Boussiuesq approximation to study and evaluate the performance of solar chimney power plant in Baghdad city of Iraq. The different geometric parameters of project are assumed such as collector diameter and chimney height at different working conditions of solar radiation intensity (300,450,600,750

Background: Vitamin D deficiency/ insufficiency is common in different age groups in both genders especially among pregnant women and neonates where it is associated with several adverse outcomes including preeclampsia and preterm delivery.   Objectives: To assess the extent of vitamin D deficiency/ insufficiency among mothers and their neonates and some factors related to it and identify some adverse outcomes of the deficiency/ insufficiency on neonates (preterm birth and low birth weight). Subject and Methods: A cross-sectional study was conducted on 88 Iraqi pregnant women and neonates admitted to “Al-Elwiya teaching hospital for maternity” in Baghdad- Al-Rusafah from 1st of June 2019 to 31st of August 2019. Dat