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.
In this paper, a theoretical study was introduced to discussion the Influence of donor senstizer on efficiency of solar cell with clear focusing on dye senstized solar cell DSSCs applications was presented. Use of donor as -sensitizer dye in solar cells was a viable contender in photovoltaics due to their spectrum of excited state to transfer more elkectrons to conduction band of semiconductor .In this study, two systems Alq3/ZnO and D149/ZnO devices taken with same two solvents .Transtion energy ,coupling strength and transtion parameters are used to calculate the electron current density , it uses to calculate the photovoltic characteristic I-V ,fill factor and the efficiency of th
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Cinnamon plant is considered one of important medicinal plants because it is rich with many active compounds. This research is aimed to study possible effects of extract in culture media of Gardenia jasmenoides. Alcoholic extract was prepared from the bark of cinnamon at different concentrations (0.0, 1.0, 2.0) mg/L, then added to culture media to notice the effect of these concentrations on the growth and development of tissues and organs of Gardenia jasmenoides Ellis in vitro. Results showed the positive effect of increasing callus fresh weight and shoot proliferation from single nodes with presence of plant regulators, 5.0 mg/L Naphthalene acetic acid (NAA) and 3.0 mg/L Benzyl adenine (BA). Results showed that extract has a slight eff
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Tow simple, rapid and sensitive spectrophotometric methods for the determination of mesalazine in pharmaceutical preparations have been carried out. The proposed methods depend on oxidative coupling reaction of mesalazine with m-aminophenol in the existence of N-bromosuccinamide in alkaline medium (method A) and 2,6-dihydroxybenzoic acid in the existence of sodium metaperiodate in basic medium (method B) to produce colored products , show highest absorptions at 640 (nm) and 515 (nm), alternately. Beer’s law was consistent in concentrations extent of 1.25-30 and 0.5-12.5 (µg.mL-1) with molar absorptivity of 0.36×104 and 0.77×104 L.mol-1.cm<
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The research aims to highlight on the behavioural approach in accounting, and clarify the behavioural implications of the main activities of accounting, and clarify the concept of information inductance within the framework of the behavioural approach and its impact on preparing financial statements. And that the impact of financial information on the behaviour of investment decision-makers, and to achieve the goals of the research, the researcher prepared a questionnaire according to Likert five-step scale, and he took into consideration in preparing it in line with the characteristics of the study community, and that the target community for this questionnaire is the investors in the Iraq Stock Exchange. The researcher reached
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Target tracking is a significant application of wireless sensor networks (WSNs) in which deployment of self-organizing and energy efficient algorithms is required. The tracking accuracy increases as more sensor nodes are activated around the target but more energy is consumed. Thus, in this study, we focus on limiting the number of sensors by forming an ad-hoc network that operates autonomously. This will reduce the energy consumption and prolong the sensor network lifetime. In this paper, we propose a fully distributed algorithm, an Endocrine inspired Sensor Activation Mechanism for multi target-tracking (ESAM) which reflecting the properties of real life sensor activation system based on the information circulating principle in the endocr
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The eaction of 2 4 .6-trihydroxyactophenonemonohydra1e with
l hydr.azine monohydrate was realized ti·nder reflu.(( in methanol and i:l.
Jew drops of glacial acetic acid we.re added to give lhe'(int rmediate)
2-(1hydr pno-ctbyt)-benzcne-·1.3.5-r:Qql, which reacted wittl
saEcy.laldehyde. jn methm)ql to gjy;e 'a new :tyRe CNzOi) Ligand (H:flL]
f(2-{1-[(2-=bydroxy-bertzylide·ne)-bydrazqoo,J-e·thy.1}bcnze·neJ ;3·,5
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