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Determination of Relative Reactivity of HSAB Complexes Using DFT Theory

Based on the density functional theory (DFT) , the stability of molecular complexes has been predicted according to hard-soft acid base (HSAB) theory. Relative stability of products and reactivity of soft base sulfide derivatives with halogens (Iodine , Bromine , Chlorine) as soft acid was studied to determine the relative ability of these reactants causing the reaction to be more spontaneous.
DFT at the levels of B3LYP/3-21G and B3LYP/3-21G (d) was used to study HOMO LUMO energy gaps , bonds length and total energy to calculate the softness sequence of each type of acid or base mentioned in this work. All cases studied prove that iodine can be considered as the most softness acid and ethyl methyl sulfide≈ dimethyl sulfide the most softness bas

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Publication Date
Sun Jan 30 2022
Journal Name
Iraqi Journal Of Science
Single Nucleotide Polymorphism of Padi4 Gene )Rs11203367( in A Sample of Rheumatoid Arthritis Iraqi Patients

     Rheumatoid arthritis (RA) is an inflamed chronic autoimmune disease in which genetics and environment are the most common causative factors. Peptidyl arginine deiminase type IV (PADI4) is an enzyme responsible for the posttranslational conversion of arginine residues into citrulline. Real-time polymerase chain reaction (RT-PCR) is a specific technique was used to determine gene polymorphism. One hundred twenty three patients molecularly confirmed with RA and sixty healthy control subjects were recruited. By applying the logistic regression analysis, some alleles and genotypes were associated with susceptibility to RA. Under the allelic model, C allele frequency was significantly increased in RA patients compared

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Publication Date
Wed Feb 08 2023
Journal Name
Iraqi Journal Of Science
Axenic Procyclic Culture of L. tropica and L. donovani in Culture of FBS-free Medium

Leishmania causes disease ranging from self-healing cutaneous to fatal visceral leishmaniasis (VL). Leishmaniasis is reported endemic in 88 countries, including Iraq, in which 82% in low-income countries. The diseases develop following the bite of sand flies injecting Leishmania promastigotes into skin. Promastigotes transform into amastigotes in vivo multiplying within macrophages. In this study we have investigated the ability of axenic procyclic promastigotes of cutaneous Leishmania tropica and visceral Leishmania donovani survive in M199 media with or without Fetal Bovine Serum (FBS) added. Three time incubation periods were adopted (24, 48 and 72) hours and the results showed that L. tropica was able to survive and multiply in both

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Publication Date
Sun Apr 03 2011
Journal Name
Journal Of Educational And Psychological Researches
The use of the husband of violence against his wife who is a kindergarten teacher

Wives generally and working wives especially may encounter in some
families forms of physical or psychological violence through all the
levels or whether it was a psychological intimidation or cursing and
insolence and detracting her human . value and the husband marries
another woman or uses physical abuse against her and beating and
sexual abuse of the wife are also included in this from . it is noticed that
the violent attitude of the husband may take one from or it may change
and alter with time for it might lead to the increase of the possibility of
violence to occur in different ways
The importance of this study comes out from the step that on which in
folds the problem of the use of the husband of vio

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Publication Date
Tue Dec 15 2020
Journal Name
Al-academy
Historical Origins of Internal Space Designs of Educational Schools in Iraq: حسنين صباح داوّد سلمان

Studying the past for its importance and connection with the present is reflected in a relative scale in the light of data and thought of the predecessors of a great nation like the Mesopotamia, where its civilization flourished and rose since the ancient times, which inspires the present with inherited meanings that might be an entity or recognized symbols in the establishment of a vision, system or architectural building. The researcher has crystallized the description of the past to enhance the vision of the present within what is required by the interior design specialty about the historical origins of education and the design of schools in the Mesopotamia, in addition to its ethnic and environmental specificity and the moral content

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Publication Date
Wed Feb 20 2019
Journal Name
Political Sciences Journal
The concept of violence in political thought (Theoretical study, compared with the concept of terrorism)

The researcher of human history finds that the first social relations on earth were represented by the violence of Adam, peace be upon him, Cain and Abel. Violence has been a phenomenon of life and society. The history of history is full of all forms of violence and its forms. It speaks of cruelty, oppression and states. History began, in some of its chapters, written with the blood of the victims. It is a testimony to the cruelty of human beings. His human nature and his sin have played a major role that can not be overlooked in the development of important and fundamental developments in some historical turning points where violence was a necessity for life, and its launching change, renewal and reform, and major revolutions in human h

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Publication Date
Fri Jun 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
Crisis management effective of business organizations in the era of managerial technique: a philosophical study

At a time of increasing human potential in the face of crises and risks through the use of technology on a large scale and steadily in various fields of life, and the vulnerability of business organizations as a result of mistakes. The failure of a sudden these errors or omissions or symptoms. Also, some crises occur outside the control of management, others caused by leakage of important information and sometimes secret may be a strategy or a new plan or new project occurs outside the organization to the opposite of what is planned. Therefore, the crisis management are critical to all organizations, because the active management of the crisis helps to ensure the continued prosperity of the organization. Here comes from the resea

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Publication Date
Sun Dec 07 2014
Journal Name
Baghdad Science Journal
The effect of temperature and chemical solutions on the Compressive strength of particulate hybrid composites

In this work a hybrid composite materials were prepared containing matrix of polymer (polyethylene PE) reinforced by different reinforcing materials (Alumina powder + Carbon black powder CB + Silica powder). The hybrid composite materials prepared are: • H1 = PE + Al2O3 + CB • H2 = PE + CB + SiO2 • H3 = PE + Al2O3 + CB + SiO2 All samples related to electrical tests were prepared by injection molding process. Mechanical tests include compression with different temperatures and different chemical solutions at different immersion times The mechanical experimentations results were in favour of the samples (H3) with an obvious weakness of the samples (H1) and a decrease of these properties with a rise in temperature and the increasing

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Publication Date
Fri Dec 01 2017
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
HOST PLANTS AND DISTRIBUTION OF SOME WHITEFLIES SPECIES (HEMIPTERA, ALEYRODIDAE) IN THE MIDDLE OF IRAQ

    Ten species of whiteflies (Hemiptera, Aleyrodidae) representing six genera were studied from a collection from different localities in the middle of Iraq. These species are Acaudaleyrodes rachipora (Singh, 1931); Bemisia afer  (Priesner and Hosny,1934); Bemisia tabaci (Gennadius, 1889); Dialeurodes citri (Ashmead,1885); Dialeurodes kirkaldy (Kotinsky, 1907); Neomaskellia andropogonis Corbett, 1926;  Siphoninus phillyreae (Haliday, 1835); Trialeurodes ricini (Misra, 1924); Trialeurodes vapovariorum (Westwood,1856) and Trialeurodes irakeensis (Al-Malo and Abdul-Rassoul, 2000). Notes are given on their localities, date of c

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Publication Date
Wed Jul 29 2020
Journal Name
Iraqi Journal Of Science
Use of Two Aquatic Snail Species as Bioindicators of Heavy Metals in Tigris River-Baghdad

     Thirty individuals of Bellamya bengalensis and Physella acuta were collected and identified from the Tigris River in Baghdad during the period between October to November 2017. The efficiency of bioaccumulation of the two species as bioindicators for aquatic heavy metal pollution with Cd, Ni, Pb and Cu was investigated. Both snail species had the ability to accumulate heavy metals. The mean of Ni concentration in soft tissues of both snails was 1.53 ppm while the mean concentration of other heavy metals was significantly lower; they reached 0.51 ppm, 0.36 ppm and 0.29 ppm, respectively. While no significant differences between B. bengalensis and  P.acuta were noticed in th

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Publication Date
Sun Dec 17 2017
Journal Name
Al-khwarizmi Engineering Journal
Effect of Nano Powder on Mechanical and Physical Properties of Glass Fiber Reinforced Epoxy Composite

Fiber reinforced polymer composite is an important material for structural application. The diversified application of FRP composite has taken center of attraction for interdisciplinary research. However, improvements on mechanical properties of this class of materials are still under research for different applications. In this paper we have modified the epoxy matrix by Al2O3, SiO2 and TiO2 nano particles in glass fiber/epoxy composite to improve the mechanical and physical properties. The composites are fabricated by hand lay-up method. It is observed that mechanical properties like flexural strength, hardness are more in case of SiO2 modified epoxy composite compare to other nano

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