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Catalytic Hydrogenation of p-Chloronitrobenzene to p-Chloroaniline Mediated by $γ$-Mo2N
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Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nitro group proceeds through direct pathway along with formation of several reaction intermediates. Most of these intermediaries reside in a significant well-depth in reference to the entrance channel. Central to the constructed mechanism is H-transfer steps from fcc and hcp hollow sites to the NO/–NH groups through modest reaction barriers. Our computed rate constant for the conversion of p-CNB correlates very well with the experimental finding (0.018 versus 0.033 s–1 at ∼500 K). Plotted species profiles via a simplified kinetics model confirms the experimentally reported high selectivity toward the formation of p-CAN at relatively low temperatures. It is hoped that thermokinetics parameters and mechanistic pathways provided herein will afford a molecular level understanding for γ-Mo2N-mediated conversion of halogenated nitrobenzenes into their corresponding nitroanilines; a process that entails significant industrial applications.

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Publication Date
Mon Jan 01 2024
Journal Name
Ieee Access
Enhancing Speed and Imperceptibility in Watermarking Systems by Leveraging Galois Field Tables
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Publication Date
Mon Jan 01 2018
Journal Name
Applied Science Reports
Facial Acne Therapy by Using Pumpkin Seed Oil with Its Physicochemical Properties
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The herbal remedy individually or in combination with standard medicines has been used in diverse medical treatises for the cure of different diseases. Pumpkin seed oil is one of the recognized edible oil and has substantial medicinal properties due to the presence of unique natural edible substances. Inflammation is an adaptive response that is triggered by noxious stimuli and conditions, which involves interactions amongst many cell types and mediators, and underlies many pathological processes. Unsaturated fatty acids (UFAs) can influence inflammation through a variety of mechanisms, and have been indicated as alternative anti-inflammatory agents to treat several inflammatory skin disorders. Pumpkin seed oil is rich in (UFAs), that its t

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Publication Date
Tue Mar 01 2022
Journal Name
The International Journal Of Nonlinear Analysis And Applications
Improved optimality checkpoint for decision making by using the sub-triangular form
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Decision-making in Operations Research is the main point in various studies in our real-life applications. However, these different studies focus on this topic. One drawback some of their studies are restricted and have not addressed the nature of values in terms of imprecise data (ID). This paper thus deals with two contributions. First, decreasing the total costs by classifying subsets of costs. Second, improving the optimality solution by the Hungarian assignment approach. This newly proposed method is called fuzzy sub-Triangular form (FS-TF) under ID. The results obtained are exquisite as compared with previous methods including, robust ranking technique, arithmetic operations, magnitude ranking method and centroid ranking method. This

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Publication Date
Sat Jul 15 2023
Journal Name
Journal Of Aridland Agriculture
Estimating the infection severity and infection percentage by aphids on eggplant varieties
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Finding a new source of resistance is important to reduce the use of synthetic pesticides, which can meet the global need of suppressing pollution. In this study, the resistance of eight eggplant cultivars to Aphis gossypii was evaluated. Results of the current study highlighted that the cultivar Long-Green has a very strong resistance after 14 days post infestation whereas Pearl-Round and White-Casper cultivars were susceptible. The rest of the tested cultivars (Green-oblong, Purple-panter, Paris, Ashbilia, and Barcelona) had mild resistance. Also, the study found significant differences between the infested and non-infested plants among the tested cultivars in the plant’s height, fresh-, and dry-weight. The susceptible cultivars

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Publication Date
Sun Dec 02 2018
Journal Name
Iraqi Journal Of Physics
Optical properties for TiO2 / PMMA nanocomposite thin films prepared by plasma jet
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PMMA/TiO2 homogeneous thin films were deposited by using plasma jet system under normal atmospheric pressure and room temperature. PMMA/TiO2 nanocomposite thin film synthesized by plasma polymerization. Titanium oxide was mixed with Methyl Methacrylate Monomer (MMA) with specific weight ratios (1, 3 and 5 grams of TiO2 per 100 ml of MMA). Optical properties of PMMA/TiO2 nanocomposite thin films were characterized by UV-Visible absorption spectra using a double beam UV-Vis-NIR Spectrophotometer. The thin films surface morphological analysis is carried out by employing SEM. The structure analysis are achieved by X-ray diffraction. UV-Visible absorption spectra shows that the increasing the concentration of titanium oxide added to the polym

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Publication Date
Thu Dec 15 2011
Journal Name
Iraqi Journal Of Laser
Different Wavelength Femtosecond Laser Pulses Generated by Diode Pumped Ti: Sapphire Crystal
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The relation between the output power and wavelengths for a 532nm 3W frequency doubled diode pumped solid state laser pumped Ti:Sapphire crystal is investigated. A 20 femtosecond pulse at 800 nm is obtained. A 320 mW is found to be the highest power at 800nm. Below this wavelength value and above the power was found to deviate from highest output value.

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Publication Date
Mon Jan 02 2012
Journal Name
Karbala Journal Of Medicine
Open Tibial Shaft Fractures Treated By Primary External Fixation And Bone Graft
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Eprospective study undertaken between January 2007 and January 2011, 58 consecutive cases with compound tibial shaft fractures. All fractures were stabilized by external fixator device AO/ASIF type after failed the manipulation under anesthesia (MUA) to restore the osseous alignment. In 32 patients cancellous bone graft were used from the upper part of the tibia to enhance healing process, all these patients were followed for an average of 8–12 months. Our findings showed that stabilization of the fracture shaft tibia by external fixation with cancellous bone graft had significantly better result, than external fixation alone. We conclude that unilateral, uniplanar external fixation with early bone grafting from upper part of the tibia is

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Publication Date
Tue Dec 30 2014
Journal Name
College Of Islamic Sciences
Memorizer Keeper      And his method in his masterpiece      Supervision by the parties
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What has reached us from this great heritage left by our scientists book ((masterpiece of honor by knowing the parties)) to the conservative privilege, which Imam Safadi said ((Sheikh of time, and the preservation of the era, and critic of the time, if his son Ibn Makola had a drink and eaten, and make it to him So, after trusting in God, I thought that I should write a paper highlighting the life of this great world and explaining its methodology in this useful book in which Imam Ibn Hajar al-Asqalani said: `` The use of it took place east and west, and the scholars competed in collecting it after. And soon)).

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Publication Date
Thu Mar 01 2018
Journal Name
Tribology International
Discriminating gasoline fuel contamination in engine oil by terahertz time-domain spectroscopy
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Publication Date
Wed Feb 01 2023
Journal Name
Indonesian Journal Of Electrical Engineering And Computer Science
Diagnose COVID-19 by using hybrid CNN-RNN for Chest X-ray
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<p>Combating the COVID-19 epidemic has emerged as one of the most promising healthcare the world's challenges have ever seen. COVID-19 cases must be accurately and quickly diagnosed to receive proper medical treatment and limit the pandemic. Imaging approaches for chest radiography have been proven in order to be more successful in detecting coronavirus than the (RT-PCR) approach. Transfer knowledge is more suited to categorize patterns in medical pictures since the number of available medical images is limited. This paper illustrates a convolutional neural network (CNN) and recurrent neural network (RNN) hybrid architecture for the diagnosis of COVID-19 from chest X-rays. The deep transfer methods used were VGG19, DenseNet121

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