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Hydrogenation of pyridine and hydrogenolysis of piperidine over <i>γ-</i>Mo<sub>2</sub>N catalyst: a DFT study
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Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (–45.3 kcal/mol). Over a nitrogen hollow site adsorption site, initial HDN steps proceed by the stepwise hydrogenation of pyridine into piperidine followed by the Langmuir–Hinshelwood mechanism. The obtained findings are the first to theoretically model the hydrogenation pathways of pyridine to form piperidine and then the hydrogenolysis of piperidine producing C5H12 and NH3 over metal nitride. These paved the way for further investigations to better understanding such an important nitrogen removal reactions.

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Publication Date
Mon Mar 01 2021
Journal Name
Journal Of Physics: Conference Series
Evaluation of total oxidant status and antioxidant capacity in sera of acute-and chronic-renal failure patients
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Abstract<p>Renal failure is a disease of the kidney, in which the renal excretory function is failed to process due to depression of the GFR. Renal failure is divided into acute and chronic depending on the period of the disease. The study was designed to investigate the level of oxidative stress in RF patients. Seventy-five subjects had enrolled in the study, who divided into three groups equally, in which they are healthy control, ARF patients, and CRF patients. The results had shown a significant <italic>(P<0.01)</italic> increase in the level of TOS for RF patients when compared with control. Also, a significant difference in the level of TOS has been observed between ARF and CR</p> ... Show More
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Publication Date
Sun Jul 30 2023
Journal Name
Iraqi Journal Of Science
IR Spectra of Entrance and Exit Channels of Methane Molecule and Oxygen Atom Reaction at MP2 Theory
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     IR spectra of entrance and exit channels of methane and radical oxygen reaction are predicted in the ground state energy. Ab initio calculations at perturbation theory (MP2) with Dunning correction- consistent basis set (aug-cc-pVDZ) have been used. The calculations predicted structures, vibrational frequencies and potential energy surface. Three van der Waals minima from three adiabatic potential energy surfaces have been predicted in entrance and exit channels. Vibration frequency of 3209 cm-1 and 3212 cm-1 of C-H stretching in entrance structures are predicted while O-H vibrational frequency is predicted to be at 3673 cm-1 in the other channel. The lowest energy structure in entrance

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Publication Date
Fri Jan 10 2020
Journal Name
Journal Of Legal Sciences
Internal information of the company and the position of Iraqi legislation and comparative legislation to prohibit disclosure
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     Few people are familiar with the company 's internal information, through the job center they hold at that company, or perhaps through relationships with people familiar with it.

    If the sale or purchase of shares is based on that information, which was the reason for the insider's job or his relations with those familiar with it, which would lead to the collection of profits at the expense of people who do not have access to that information, all of which would violate justice in the financial market. The lack of access to that information was not due to the lack of effort by him to know the extent of this information on the prices of stocks, or lack of experience in the finan

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Publication Date
Sun Oct 21 2018
Journal Name
Al–bahith Al–a'alami
Islamic Knowledge and its role in the Development of the Culture and Values of the Islamic Community
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The human perception of science and knowledge is affected by the personal point of view, thus giving it its religious, mental and emotional dimensions to make that perception an effective tool for realizing the truth comprehensively in the delivery of knowledge to the depths of the human soul. The later is composed of multiple factors, which contributes to the human self-development with dimensions beyond the limits of mental logic and the perception of material and emotional situations. That knowledge in the perception of Islamic virtue, which must characterize each Muslim.
Human beings have been striving for knowledge and the understanding of the universe in which they live. For centuries, mankind has acquired knowledge directly an

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Publication Date
Fri Jan 01 2021
Journal Name
Iraqi Journal Of Agricultural Sciences
Effect of cultural media and nutrient solution on quality and production of cucumber by using hydroponic system.
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Publication Date
Sun Oct 01 2017
Journal Name
Al–bahith Al–a'alami
The Diversity of Cultures and Ideologies in Society and its Impact on the Structure of Iraqi press
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The diversity of cultures is still the title of an Iraqi specificity that gave the society a diversity and this is reflected in the journalistic reality with the changing of the political system generate a new political and ideological life that differs from what is prevailed during the decades. However, its exacerbation of the degree of division is an additional duty for the press as a cultural platform and a knowledge bridge that contributes to the process of dialogue, addressing the differences, establishing a politically homogeneous structure through the state and socially by uniting all components of society and working to raise public awareness of the importance of national belonging to build a modern state. Cultural diversity is a

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Publication Date
Sat Dec 30 2023
Journal Name
Iraqi Journal Of Science
Radiations and Extinctions of Maastrichtian Rudist bivalve and Benthic Foraminifera of Aqra Formation Kurdistan Region Northern Iraq
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During the Maastrichtian, the rudists and benthic foraminifera of Aqra Formation underwent two major radiations, the first beginning in early Early Maastrichtian and peaking in the late Early Maastrichtian, and sconed extending from the early Late Maastrichtian to a late Late Maastrichtian peak.The radiations were punctuated and separated by prominent extinction episodes, fit with global Maastrichtian mass extinction.The high level of rudist, endemism [90%] allows definition of true regional origination and extinction pattern; these may represent global pattern for rudists. Radiation and extinction patterns in the northern Iraq [Kurdistan Region] can be variously related to relative sea level fluctuation and the rate of food and clastic

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Publication Date
Fri Jul 28 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Levels of Trace and Essential Elements in Sera of Chronic Renal FAilure Patients Before and After Dialysis
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        This study included a group of (15) chronic renal failure patients (CRF), an addition group of (15) healthy individual  was concluded in this study for control. Trace and essential elements ( Zn, Cu , Ca , K , Na) were measured by atomic absorption and flam analyzer in sera of CRF patients pre and post dialysis and control groups. The results showed a significant ( p < 0.05) increase in Zn and k+ concentration in sera of CRF patients pre and post dialysis compared to the control group. While there is a significant decrease for copper concentration in sera of CRF patients pre and post dialysis compared to the control group.       There was no significant alte

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Publication Date
Wed Jan 03 2024
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Proficiency and Knowledge of Community Pharmacists in the Use of Liraglutide and Semaglutide as Weight Reduction Agents
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Background: In recent years, the prevalence of obesity has climbed sharply. Still, only a few safe and effective medications are approved as weight-loss drugs. Objective: This study aims to assess the knowledge and practice of community pharmacists in Iraq regarding the use of Liraglutide and Semaglutide as weight-loss medications. Method: A cross-sectional survey was implemented using a validated questionnaire and a convenient sample of Iraqi community pharmacists from different governorates. The questionnaire was created after conducting a literature review of the most important articles about liraglutide and semaglutide. The questionnaire consists of three sections. The first part was used to collect demographic information. The second a

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Publication Date
Wed Dec 05 2018
Journal Name
Italian Journal Of Gynaecology & Obstetrics
Prediction of Fetal Lung Maturity by Ultrasonic Thalamic Echogenicity and Ossification Centers of Fetal Femur and Tibia
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