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Hydrogenation of pyridine and hydrogenolysis of piperidine over $γ$-Mo2N 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.

Publication Date
Sat Jan 01 2022
Journal Name
Egyptian Journal Of Chemistry
Structural, Characterization and Biological Activity of New Ligand N-(Pyrimidin-2-Yl Carbamothioyl) Acetamide and Its Complexes With (VO(II), Mn (II), Cu (II), Zn (II), Cd (II) and Hg (II)
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New ligand of N-(pyrimidin-2-yl carbamothioyl)acetamide was synthesized and its complexes with (VO(II), Mn (II), Cu (II), Zn (II), Cd (II) and Hg (II) are formed with confirmation of their structures on the bases of spectroscopic analyses. Antimicrobial activity of new complexes are studied against Gram positive S. aureus and Gram negative E. coli, Proteus, Pseudomonas. The octahedral geometrical structures are proved depending on the outcomes from the preceding procedures. Keywords: pyrimidin-2-amine, acetyl isothiocyanate, complexes, Antimicrobial activity

Publication Date
Tue Jun 07 2022
Journal Name
Egyptian Journal Of Chemistry
Structural, characterization and biological activity of new ligand N-(pyrimidin-2-yl carbamothioyl) acetamide and its complexes with (VO(II), Mn (II), Cu (II), Zn (II), Cd (II) and Hg (II)
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New ligand of N-(pyrimidin-2-yl carbamothioyl)acetamide was synthesized and its complexes with (VO(II), Mn (II), Cu (II), Zn (II), Cd (II) and Hg (II) are formed with confirmation of their structures on the bases of spectroscopic analyses. Antimicrobial activity of new complexes are studied against Gram positive S. aureus and Gram negative E. coli, Proteus, Pseudomonas. The octahedral geometrical structures are proved depending on the outcomes from the preceding procedures

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Publication Date
Sun Jun 01 2008
Journal Name
Baghdad Science Journal
Synthesis and characterization of VO(II), Cr(III),Mn(II), Fe(II),Zn(II),Cd(II),Hg(II) and UO2(VI) complexes with ligands containing (ONO) and (ON) donor set atoms
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A new Schiff base o-hydroxybenzylidene-1-phenyl-2,3-dimethyl-4-amino-3-pyrazolin-5-on (HL) ,have been prepared and characterization.(HL) has been used as a chelating ligand to prepare a number of metal complexes VO(II) ,Cr(III) ,Mn(II),Fe(II),Hg(II) and UO2(II) .and mixed ligands complexes have been prepared between o-hydroxybenzylidene-1-phenyl-2,3-dimethyl-4-amino-3-pyrazolin-5-on and 8- hydroxy quinoline with VO(II),Zn(II),Cd(II), Hg(II) and UO2(II) the prepared complexes were isolated and characterized by (FT-IR)and (UV-Vis) spectroscopy. Elemental analysis (C.H.N) Chloride contents, Flame atomic absorption technique. in addition to magnetic susceptibility and conductivity measurement. Molar ratio measurement in solution gave comparabl

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Publication Date
Fri Apr 29 2016
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
The net effect of the nominal protection coefficients in the production of table eggs and poultry meat in Iraq For the period 1990- 2013.: The net effect of the nominal protection coefficients in the production of table eggs and poultry meat in Iraq For the period 1990- 2013.
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The research aims to measure the net nominal protection coefficients for the products table eggs and poultry meat and the extent of its impact on domestic production volume for the period of 1990- 2013 has been the use of mathematical formulas simplified in the calculation of the transaction process with a view to the extent of support and protection offered by the state pricing policy for products Resources Sector Animal in Iraq and reach search Highlights and most important, there are volatile price state policy with regard to eggs and poultry meat, as it ranged net nominal protection coefficients between the larger and less than the right one, which means that values are unstable to support local producers or consumers, and can be The

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Publication Date
Tue Aug 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
Evaluating the performance of Inspector General office of the Ministry of health in accordance with normative people and people results for the European excellence model EFQM 2013
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Current research sought to evaluate the performance and results of employees in accordance with normative to people and people result for the European model of excellence EFQM 2013 quality management Foundation in the Inspector General's Office/Ministry of health, so as to pursue a modern and advanced management methods in evaluating performance and the performance of the Office's relationship with a citizen's life, since it takes him beyond the accepted service capabilities today, but it became budget duties between dealers servicing responsibilities and future planning, financial control, competitiveness, human resources needs and maintaining quality and continuous improvement and development as well as The primary role of the

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Publication Date
Wed Sep 30 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Effect of measurement and analysis of quality costs on continuous improvement: Applied research in the Directorate General for the distribution of electric power in the Middle Euphrates
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The research aims to identify the theoretical foundations for measuring and analyzing quality costs and continuous improvement, as well as measuring and analyzing quality costs for the Directorate of Electricity Supply / Middle Euphrates and continuous improvement of the distribution of electrical energy,The problem was represented by the high costs of failure and waste in electrical energy result to the excesses on the network and the missing (lost) energy,Thus, measuring and analyzing quality costs for the distribution of electrical energy and identifying continuous improvement leads to a reduction in missing and an increase in sales, as the research reached many conclusions, the most important of which is the high percentage o

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Publication Date
Fri Oct 01 2021
Journal Name
Journal Of Al-rafidain University College For Sciences ( Print Issn: 1681-6870 ,online Issn: 2790-2293 )
The Use of Logistic Regression Model in Estimating the Probability of Being Affected By Breast Cancer Based On the Levels of Interleukins and Cancer Marker CA15-3
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Breast cancer has got much attention in the recent years as it is a one of the complex diseases that can threaten people lives. It can be determined from the levels of secreted proteins in the blood. In this project, we developed a method of finding a threshold to classify the probability of being affected by it in a population based on the levels of the related proteins in relatively small case-control samples. We applied our method to simulated and real data. The results showed that the method we used was accurate in estimating the probability of being diseased in both simulation and real data. Moreover, we were able to calculate the sensitivity and specificity under the null hypothesis of our research question of being diseased o

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Publication Date
Thu Dec 01 2022
Journal Name
Kirkuk University Journal For Agricultural Sciences
THE IMPORTANCE OF HAVING SOME BASIC COMPETENCIES AMONG WORKERS IN DIGITAL AGRICULTURAL EXTENSION FROM THE POINT OF VIEW OF SENIOR MANAGEMENT, MIDDLE MANAGEMENT AND HIGHER DEGREE HOLDERS
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The research aims to identify the availability of some basic competencies that are required to be available to workers in digital agricultural Extension from the point of view of senior management, middle management, and, employees with Post-graduate education degrees, represented by the following: Transition to digital agricultural Extension for sustainable and smart family farms, benefiting from international expertise and experiences in applying for Digital agricultural Extension, preparing and implementing Extension messages through platforms, factors affecting the effectiveness of digital agricultural Extension and its platforms, following up and evaluating the activities and programs of the digital Extension platform. The research pop

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Publication Date
Sun Oct 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
Evaluating the performance of Inspector General Office of the Ministry of health in accordance with normative people and people results for the European excellence model EFQM 2013
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Abstract:

Current research has sought to apply the criteria of potential for altmizalaorbi model EFQM 2013 in assessing the performance of the Inspector General's Office/Ministry of health, so as to keep up with a modern and advanced management methods in the evaluation of performance, as well as to link performance to a citizen's life, and it takes him beyond the accepted service capabilities today, but of budget duties between dealers servicing responsibilities and future planning, financial control, competitiveness, human resources needs and maintaining quality and development, as well as the constant quest for continuous improvement, is the spirit of the principle underpinning the European Foundation Quality managemen

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Publication Date
Tue Jan 01 2019
Journal Name
البحوث التربوية والنفسية
An educational design based on the models of the constructivist theory of chemistry and its impact on the life skills of second-year middle school female students
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