This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study.

   A square experimental arena with vegetation on one interior side was deployed in a Sharjah, United Arab Emirates desert. Individual darkling beetles (Coleoptera, Tenebrionidae) Akis subtricostata Redtenbacher, 1850 and Trachyderma philistina Reiche and Saulcy, 1857 were placed inside the arena at temperatures ranging between 27 - 49°C. Whether they chose the vegetated side of the arena or not was recorded, as well as how long it took for them to reach the vegetated side, if they chose it. Both species preferred the vegetated side at all temperatures, and the chance of them choosing the vegetated side increased significantly with increasing temperature (logistic regression, p = 0.0096 and p = 0.0003 for

synthesis, Composition, Spectral, Geometry and Antibacterial Applications ofMn(||),Ni(||),Co(||),Cu(||) and Hg(||) schiff Base complexes of N2O2 mixed donor with 1,10-phenanthroline

Background: The present study aimed to assess the distribution, prevalence, severity of malocclusion in Baghdad governorate in relation to gender and residency Materials and Methods: A multi-stage stratified sampling technique was used in this investigation to make the sample a representative of target population. The sample consisted of 2700 (1349 males and 1351 females) intermediate school students aged 13 years representing 3% of the total target population. A questionnaire was used to determine the perception of occlusion and orthodontic treatment demand of the students and the assessment procedures for occlusal features by direct intraoral measurement using veriner and an instrument to measure the rotated and displaced teeth. Results a

BACKGROUND: Femoral shaft fracture is a common fracture in pediatric age group reaching 62% of all fracture shaft femur in children in spite of rapid union rate and successful conservative treatment but some cases need surgical intervention and one of the methods using plate and screw by the lateral approach. AIM: This study aims to compare functional outcome fixation of mid-shaft femur fracture in children by plate and screws between (subvastus lateralis and transvastus lateralis) regarding infection, union, and limitation of knee movement. PATIENT AND METHOD: The study was done on 30 children who had diaphyseal fracture femur in Al-Kindy Teaching Hospital in period (April 2018–April 2020) with 6 months follow-up, and the pa

bstract The aim of this work covers the synthesis and characterization of the new tertra dentate ligand (H4L) containing (N and O) as donor set atoms kind (N2O2) where: H4L=Bis-1,2 (2,4- dihydroxybenzylediene phylinediamine . The preparation of ligand contains reaction 2, 4 - Dihydroxy benzaldehyde and o-phenylene diamine . Schiff base was reacted with some metal ions in the presence of methanol to give the complexes in the general formula [M (H2L)] where: MII = Co, Ni, Cu, Zn, Cd. All compounds were characterized by spectroscopic methods I.R , U.V.-Vis, metal content and molar conductivity measurements, showed that the complexes are non-electrolyte. The proposed geometry for all of the proposed complexes was a tetrahedral while Ni complex

اثناء تفاعل الديزنة تكونت صبغة أزو جديدة عن طريق تفاعل 3-امينوفينول مع 2,4,6-ثلاثي هيدروكسي اسيتوفينون . ثم تم تفاعل هذا الليكاند مع بعض ايونات العناصر الكروم والحديد الروديوم والروثينيوم بتكفؤهم الثلاثي والكوبلت الثنائي والموليبدينوم سداسي التكافؤ مكونة معقدات فلزية مختلفة بأشكال هندسية متعددة. تم ملاحظة تناسق مجموعة الازو مع ايونات العناصر من خلال ملاحظة ظهور حزم امتصاص الفلز مع النتروجين والاوكسجين ب

A novel series of mixed-ligand complexes of the type, [ML1(L2)3]Clx [M= Cr(III), Fe(III), Co(II),Ni(II), Cu(II), Cd(II) and Hg(II), n = 2, 3], was synthesized using Schiff base (HL1) as main ligand, nicotinamide (L2) as secondary ligand, and the corresponding metal ions in 1:3:1 molar ratio. The main ligand, HL1 was prepared by the interaction of ampicillin drug and 4-chlorobenzophenone. The synthesized mixed ligand complexes were characterized by elemental analysis, UV-Vis, FT-IR,1H-NMR,13C-NMR and TG/DTG studies. In the mixed-ligand complexes, the Schiff base ligand, HL1 showed coordination to the central metal ion in tridentate manner via azomethine nitrogen, β-lactam ring oxygen and deprotonated carboxylic oxygen atoms, whereas the sec

في هذا البحث تم تحضير المركبات المعدنية النانوية الجديدة لأيونات البلاتين 4+و الذهب 3+ مع ليكاند قاعدة مانخ جديد مشتق من السيبروفلوكساسين بطريقة الموجات فوق الصوتية. تم تشخيص المعقدات النانوية والليكاند الجديد بأستخدام  تقنيات فيزيائية و كيميائية مختلفة مثل أطياف الاشعة تحت الحمراء، حيود الاشعة السينية ، المجهر الالكتروني الماسح ، المجهر الالكتروني النافذ و مجهر القوة الذرية.  تم تحديد نشاط مضادات الأك