Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetylene over the CeO2(111) surface. Overall, we find that both activation and reaction energies positively correlate with the increase in the U value. In addition to benchmarking against more accurate theoretical methodologies, we suggest that U values are better optimized against kinetics modelling of experimentally observed profiles of products from the catalytic-assisted system of reactions.
Literary works include, for the most part, text thresholds, which are the first entry into reading them and understanding their connotations, and (literary works) vary according to text thresholds, some of which are limited to the title and on the cover page only, and others, in addition to these two thresholds, are based on the dedication threshold too, and others ...
This study takes the story of "Mamo Zain" of the poet Ahmed Al-Khani and his translator Sheikh Muhammad Ramadan Al-Bouti as the field of study, as it is a unique literary work, which included a number of textual thresholds which supported each other and cooperated with the content of the work.
The threshold of dedication in the story of "Mamo Zain" was a spee
... Show MoreThe media, especially the satellite channels in our time, are one of the most important pillars of daily life, public and private, for society and people, and are considered by sociologists and sociologists as one of the most important factors of social upbringing and the most important, as a result of the technological and technological development of the media as well as increasing their numbers and vertical and horizontal expansion locally, As well as entering into the lives of individuals and people and leading them to important sites within their interests and preferences, not to mention the long time spent exposure to those media and benefit from the programs offered or broadcast. , The problem of this research is that there is a l
... Show MoreRuthenium-Ruthenium and Ruthenium–ligand interactions in the triruthenium "[Ru3(μ-H)(μ3-κ2-Hamphox-N,N)(CO)9]" cluster are studied at DFT level of theory. The topological indices are evaluated in term of QTAIM (quantum theory of atoms in molecule). The computed topological parameters are in agreement with related transition metal complexes documented in the research papers. The QTAIM analysis of the bridged core part, i.e., Ru3H, analysis shows that there is no bond path and bond critical point (chemical bonding) between Ru(2) and Ru(3). Nevertheless, a non-negligible delocalization index for this non-bonding interaction is calculated
... Show More“Child of today is a man of the future" this slogan is one of the most popular logos of international organizations and institutions that dealing with human beings needs in general and children needs in particular, whether these needs are educational, health, social, or economic. Children require special care and extra legal protection, since the child-raising is not the Child’s own issue, but it's the issue of the society in which he/she would integrate.
As the education and language skillsacquisition primarily associated with hearing, because human being receives most of the skills and knowledge through the hearing; that imitate sounds and learn how to speak isacquired only by hearing, so therefore the hearing - impairedchi
... Show MoreAbstract: New copper(II) complexes with mixed ligand benziloxime (BOxH) and furfural-dehydeazine (FA) using classical (with and without solvent) and microwave heating methods have been prepared. The resulting complexes have been characterized using physico-chemical techniques. The study suggested that the ligands formed neutral complexes had general formulas [Cu(FA)(BOXH)(Ac)2] and [Cu(FA)(BOX)(OH)] in neutral (or acidic) and basic medium, respectively. Accordingly, hexa-coordinated mono-nuclear complexes have been investigated by this study and having distorted octahedral geometry. The effect of laser have been studied on solid ligands and solid complexes, no effect have been observed on most compounds through the results of melting poin
... Show MoreBACKGROUND: Acute coronary syndrome (ACS) is the clinical manifestation of acutely diminished coronary arterial blood supply. The rate of increase of intraventricular pressure during isovolumetric contraction (left ventricular dP/dt) represents the rate of change of pressure during ejection. OBJECTIVE: The aim of this study is to evaluate the usefulness of the rate of increase of intraventricular pressure during isovolumetric contraction (dP/dt) in assessment of left ventricular function in patients with acute coronary syndrome and its relation to certain clinical and echocardiographic features. PATIENTS AND METHODS: The study is a cross sectional study including 50 patients with an established diagnosis of acute coronary syndrome. The
... Show MoreThe world faces, in the last years of the last century and the beginning
of the current century i.e. the 21st century, a great expansion and a large
openness on new worlds in studies differ in their development, detection of
thinking methods and practice of mental processes.
The recent studies have proved an increase in the scientific
achievement among students through the presence of new techniques one of
which is Landa Organizing and Exploring Model concerning Physiology that
deals with various body organs.
This research aims at identifying the effectiveness of Landa Model on
the achievement of the Technical Medicine Institute students in Physiology so
as to be sure of the following nil hypothesis: there i
Evaluation of the Serum Level of Interleukin-6 in Patients Undergoing Surgical Removal of Impacted Mandibular Third Molars, Hussain A Taher*, Salwan Y Bede
The Fylex extract exert a high inhibition effect against A . flavus growth on PDA medium, as the fungus growth was completely inhibited by 100% at a concentration of 0.2 and 0.3% of studied extract, while the lowest inhibition percentage (71%) was found at a concentration of 0.1%. Whereas magnesium oxide nanoparticles showed the highest inhibition ratio of A. flavus (100%) was detected at 0.2% and the lowest inhibition ratio (81.66%) was at concentration 0.5%. Moreover, the addition of G. lucidum powder to PDA medium with a concentration of 2.5 mg increased the inhibition rate of A. flavus growth which was 54.4%, while the lowest inhibition ration (18.22%) was found at a concentration of 1000 mg. The milky liquid (brocade milk) of Calotropi
... Show More