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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 Jan 01 2007
Journal Name
Journal Of Educational And Psychological Researches
Evaluating the Professional Efficiency of Primary School Teachers in Teaching Rafidain English Course for Iraq, Book I
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      Teaching techniques are the vehicles, which are used by teachers to help pupils learn and gain experiences and create positive classroom activities, as much as these techniques are varied, they lead to successful and fruitful learning in the foreign language. They help teachers achieve their objectives (Asowrth, 1985: 124).

    The English language teacher's work is an active and purposeful one when he can plan carefully and frequently make the necessary changes in the contents and methods of teaching programme to fit the interest and needs of pupils. It seems that the majority of primary English teachers' interests does not go far in planning their work, and do not understand which o

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Publication Date
Sun Jan 01 2023
Journal Name
Inorganic Chemistry Communications
Detection of nitrotyrosine (Alzheimer's agent) by B24N24 nano cluster: A comparative DFT and QTAIM insight
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A nano-sensor for nitrotyrosine (NT) molecule was found by studying the interactions of NT molecule with new B24N24 nanocages. It was calculated using density functionals in this case. The predicted adsorption mechanisms included physical and chemical adsorption with the adsorption energy of −2.76 to −4.60 and −11.28 to −15.65 kcal mol−1, respectively. The findings show that an NT molecule greatly increases the electrical conductivity of a nanocage by creating electronic noise. Moreover, NT adsorption in the most stable complexes significantly affects the Fermi level and the work function. This means the B24N24 nanocage can detect NT as a Φ–type sensor. The recovery time was determined to be 0.3 s. The sensitivity of pure BN na

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Publication Date
Sat Sep 23 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Character ation of Novel (Co (II), Ni{11>, .cuM, Zn en>, and Cd(ll)) Binuclear Complexes of N, N- his [(2, 4, 6-trihydroxy metbyl)] Benzidine
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The Synthesis C!}f    a;  rw;v Schiff  base ligan-d .N  ' N  - bis(2> 4,6-

trjpr;diOXY meth)l) benz1dine l 6L] aAd its c.omplexes w.ith·  Co 1ll 1 , Ni('ll);

cu< I·>     Zn(ll) .and Cd(TJJ are  reported . The  ltgand   was  prepared  by  the

reaction           of          4,4-aniino-biphenyl            benzidine     with     2,4;6· tnliydro yace ophenon mQnohydmte ander  reflux in m tbaool as solvent and a few d

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Publication Date
Sun Sep 07 2008
Journal Name
Baghdad Science Journal
Chromosomal aberrations and N-ras activation in human larynx carcinoma cell line Hep-2.
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In the present study, cytogenetic and molecular techniques were conducted to detect the chromosomal aneuploidy and the involvement of N and H genes in squamous larynx carcinoma cell line Hep-2.Our results showed that numerical and structural abnormalities were involved in larynx cancer Hep-2.The total number of chromosomes ranging from tripolyploidy in passage187to more than that in passage207.The more frequent chromosomes involved in numerical aberrations were chromosomes1,7,16,17 and 18. Structural chromosomal aberrations were also detected.Deletion of short arm was detected in chromosome 1(del 1p) and the long arm of chromosome 1(del 1q)and 6(del 6q).Gaining on short arms were also recorded in chromosomes 3(3p+) and 12(12p+).At the mole

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Publication Date
Tue May 20 2025
Journal Name
Journal Of Baghdad College Of Dentistry
A Clinical Method for Prediction of Alveolar Bone Mineral Density in the Area between the Second Premolar and First Molar in Iraqi Adults with Class I Occlusion
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Background: Orthodontic mini-implants are increasingly used in orthodontics and the bone density is a very important factor in stabilization and success of mini-implant. The aim of this study was to observe the relationship among maximum bite force (MBF); body mass index (BMI); face width, height and type; and bone density in an attempt to predict bone density from these variables to eliminate the need for CT scan which have a highly hazard on patient. Materials and Methods: Computed tomographic (CT) images were obtained for 70 patients (24 males and 46 females) with age range 18-30 years. The maxillary and mandibular buccal cortical and cancellous bone densities were measured between 2nd premolar and 1st molar at two levels from the alveol

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Publication Date
Tue Feb 14 2023
Journal Name
Journal Of Educational And Psychological Researches
Panic Attacks Over COVID 19 : A Survey Study on An Iraqi University Sample
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Abstract

The present paper attempts to detect the level of (COVID-19) pandemic panic attacks among university students, according to gender and stage variables.

To achieve this objective, the present paper adopts the scale set up by (Fathallah et al., 2021), which has been applied electronically to a previous cross-cultural sample consisting of (2285) participants from Arab countries, including Iraq. The scale includes, in its final form, (69) optional items distributed on (6) dimensions:  physical symptoms (13) items, psychological and emotional symptoms (12) items, cognitive and mental symptoms (11) items, social symptoms (8) items, general symptoms (13) items and daily living practices (12) items

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Publication Date
Sun Jun 07 2009
Journal Name
Baghdad Science Journal
THE MORPHOLOGICAL CHANGE IN SUNFLOWER PLANT UNDER HARDENING CONDITIONS TO DROUGHT TOLERANCE . I. PLANT HEIGHT AND STEM DIAMETER
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The objective of the work was to study the changes in height and stem diameter of sunflower plants during growth stages under hardening conditions to drought tolerance. Field experiments were carried out during the spring season of 2000 and2001. Agricultural practices were made according to recommendations.Asplit-split plots design was used with three replications.The main plots included irrigation treatments:irrigation to100%(full irrigation),75and50%of available water.The sub plots were the cultivars Euroflor and Flame.The sub-sub plots represented four seed soaking treatments:Control(unsoaking), soaking in water ,Paclobutrazol solution(250ppm),and Pix solution(500ppm). The soaking continued for 24 hours then seeds were dried at room

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Publication Date
Tue May 20 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of the effectiveness of coenzyme Q10 gel in management of patients with chronic periodontitis (I intra group comparison)
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Background: Periodontal pathogens can induce free radicals over-formation and thus may cause collagen and periodontal destruction. Anti-oxidants are used as supplements to counteract the over production of free radicals in periodontal disease, that can reduce of collagen destruction. Coenzyme Q10 serves as an endogenous antioxidant, regenerates other antioxidants, stimulates cell growth, and inhibits cell death. Because it is an antioxidant, coenzyme Q10 has received much research attention associated with periodontal diseases. Perio Q gel may possibly be effective as a topical agent and as an adjunct to scaling& root planing in treatment of gingivitis and chronic periodontitis. Aim of study:Determine the periodontal health status in a foll

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Publication Date
Thu May 11 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
The Construction and Reverse Construction of the Complete Arcs in the Projective 3-Space Over Galois Field GF(2)
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  The main purpose of this work is to find the complete arcs in the projective 3-space over Galois field GF(2), which is denoted by PG(3,2), by two methods and then we compare between the two methods

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Publication Date
Tue Sep 01 2020
Journal Name
Al-nahrain Journal Of Science
Spectrophotometric Determination of Co(II) in Vitamin B12 Using2-(biphenyl-4-yl)-3-((2-(2,4-dinitrophenyl) hydrazono)methyl) imidazo [1,2-a]pyridine as Ligand by Flow Injection–Merging Zone Analysis
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