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THEORETICAL MODELING OF THE ELECTRONIC PROPERTIES CORE AND SURFACE OF CdSe1-xTex CHALCOGENIDE NANOCRYSTALS VIA DFT CALCULATION
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Publication Date
Fri Dec 09 2016
Journal Name
Éditions Universitaires EuropÉennes Est Gestionée Par Omniscriptum Management Gmbh
Adaptive Modeling of Urban Dynamics With Mobile Phone Database
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The communication networks (mobile phone networks, social media platforms) produce digital traces from their usages. This type of information help to understand and analyze the human mobility in very accurate way. By these analyzes over cities, it can give powerful data on daily citizen activities, urban planners have in that way, relevant indications for decision making on design and development. As well as, the Call detail Records (CDRs) provides valuable spatiotemporal data at the level of citywide or even nationwide. The CDRs could be analyzed to extract the life patterns and individuals mobility in an observed urban area and during ephemeral events. Whereas, their analysis gives conceptual views about human density and mobility pattern

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Publication Date
Sun Mar 20 2022
Journal Name
Geotechnical Engineering And Sustainable Construction
Numerical Modeling of Circular Tunnel Alignment Under Seismic Loading
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The continuous increase in population has led to the development of underground structures like tunnels to be of great importance due to several reasons. One of these reasons is that tunnels do not affect the living activities on the surface, nor they interfere with the existing traffic network. More importantly, they have a less environmental impact than conventional highways and railways. This paper focuses on using numerical analysis of circular tunnels in terms of their behavior during construction and the deformations that may occur due to overburden and seismic loads imposed on them. In this study, the input data are taken from an existing Cairo metro case study; results were found for the lateral and vertical displacements, the Peak

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Publication Date
Thu Aug 08 2024
Journal Name
New Materials, Compounds And Applications
MOLECULAR MODELLING AND THEORETICAL DESIGN OF NOVEL NIRMATRELVIR DERIVATIVES AS SARS-COV-2 ENTRY INHIBITORS
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The pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivi

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Publication Date
Mon Dec 18 2017
Journal Name
Al-khwarizmi Engineering Journal
Experimental and Theoretical Study for Performance Enhancement of Air Solar Collectors by Using Different Absorbers
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An experimental and theoretical study has been done to investigate the thermal performance of different types of air solar collectors, In this work air solar collector with a dimensions of (120 cm x90 cm x12 cm) , was tested under climate condition of  Baghdad city with a (43° tilt angel)  by using  the absorber plate (1.45 mm thickness, 115 cm height x 84 cm width), which was manufactured from iron painted with a black matt.

The experimental test deals with five types of absorber:-

 Conventional smooth flat plate absorber , Finned absorber , Corrugated absorber plate, Iron wire mesh on absorber And matrix of porous media  on absorber .

The hourly and average efficiency of the collectors

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Publication Date
Tue Oct 01 2024
Journal Name
Esic
Comparative Analysis of Economic Policy Stability between Monarchical and Republican Systems: A Theoretical Fundamental Research
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Comparative Analysis of Economic Policy Stability between Monarchical and Republican Systems: A Theoretical Fundamental Research

Publication Date
Tue Jun 01 2021
Journal Name
Baghdad Science Journal
Experimental and Theoretical Study of Neomycin Sulfate as Corrosion Protection for Titanium in Acid Media
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        The experimental and theoretical methods were studied for inhibition of the corrosion titanium in HCl by using neomycin sulfate drug. The results of neomycin sulfate drug had good corrosion protection for titanium in hydrochloric acid and the inhibition efficiency (%IE) increasing with increasing concentration of drug because the neomycin sulfate drug had adsorption from acid solution on surface of titanium metal. The program of hyperchem-8.07 was used for theoretical study of the drug by molecular mechanics and semi-empirical calculations. Quantum chemical was studied drug absorption and electron transferred from the drug to the Titanium metal, also inhibition potentials of drug attachment with the (LUMO-HOMO) energy gap,

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Publication Date
Fri Jun 02 2017
Journal Name
Applied Organometallic Chemistry
A new azo‐Schiff base: Synthesis, characterization, biological activity and theoretical studies of its complexes
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A new Azo‐Schiff base ligand L was prepared by reaction of m‐hydroxy benzoic acid with (Schiff base B) of 3‐[2‐(1H–indol‐3‐yl)‐ethylimino]‐1.5‐dimethyl‐2‐phenyl‐2,3‐dihydro‐1H‐pyrazol‐4‐ylamine. This synthesized ligand was used for complexation with different metal ions like Ni(II), Co(II), Pd(II) and Pt(IV) by using a molar ratio of ligand: metal as 1:1. Resulted compounds were characterized by NMR (1H and 13C), UV–vis spectroscopy, TGA, FT‐IR, MS, elemental analysis, magnetic moment and molar conductivity studies. The activation thermodynamic parameters, such as ΔE*, ΔH*, ΔS*, ΔG*and

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Publication Date
Thu Dec 15 2022
Journal Name
Engineering, Technology & Applied Science Research (etasr)
Numerical Modeling of a Pile Group Subjected to Seismic Loading Using the Hypoplasticity Model
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Various simple and complicated models have been utilized to simulate the stress-strain behavior of the soil. These models are used in Finite Element Modeling (FEM) for geotechnical engineering applications and analysis of dynamic soil-structure interaction problems. These models either can't adequately describe some features, such as the strain-softening of dense sand, or they require several parameters that are difficult to gather by conventional laboratory testing. Furthermore, soils are not completely linearly elastic and perfectly plastic for the whole range of loads. Soil behavior is quite difficult to comprehend and exhibits a variety of behaviors under various circumstances. As a result, a more realistic constitutive model is

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Publication Date
Thu Dec 15 2022
Journal Name
Engineering, Technology & Applied Science Research
Numerical Modeling of a Pile Group Subjected to Seismic Loading Using the Hypoplasticity Model
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Various simple and complicated models have been utilized to simulate the stress-strain behavior of the soil. These models are used in Finite Element Modeling (FEM) for geotechnical engineering applications and analysis of dynamic soil-structure interaction problems. These models either can't adequately describe some features, such as the strain-softening of dense sand, or they require several parameters that are difficult to gather by conventional laboratory testing. Furthermore, soils are not completely linearly elastic and perfectly plastic for the whole range of loads. Soil behavior is quite difficult to comprehend and exhibits a variety of behaviors under various circumstances. As a result, a more realistic constitutive model is

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Publication Date
Sun Sep 06 2015
Journal Name
Baghdad Science Journal
Calculation of Radial Electron-Electron Distribution function and Expectation Values for Li-Atom in Excited States 1s 2p, 1s 3p and 1s 3d
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The electron correlation for inter-shells (1s 2p), (1s 3p) and (1s 3d) was described by the inter-particle radial distribution function f(r12). It was evaluated for Li-atom in the different excited states (1s2 2p), (1s2 3p) and (1s2 3d) using Hartree-Fock approximation (HF). The inter particle expectation values for these shells were also evaluated. The calculations were performed using Mathcad 14 program.

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