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Extracting Thin Film Structures of Energy Materials Using Transformers.
ACS Phys Chem Au
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Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
Neutron-Transformer Reflectometry Advanced Computation Engine (), a neural network model using a transformer architecture, is introduced for neutron reflectometry data analysis. It offers fast, accurate initial parameter estimations and efficient refinements, improving efficiency and precision for real-time data analysis of lithium-mediated nitrogen reduction for electrochemical ammonia synthesis, with relevance to other chemical transformations and batteries. Despite limitations in generalizing across systems, it shows promises for the use of transformers as the basis for models that could accelerate traditional approaches to modeling reflectometry data.
View Article and Find Full Text PDFRecent advances in microwave-assisted synthesis of triazoles and their derivatives: a green approach toward sustainable development methods.
RSC Adv
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Department of Chemistry, Manipal University Jaipur VPO-Dehmi-Kalan, Off Jaipur Ajmer Express Way Jaipur Rajasthan 303007 India
Triazole, a nitrogen-containing five-membered heterocycle with two isomeric forms, 1,2,3-triazole and 1,2,4-triazole, has proven to be a valuable component in the pharmaceutical domain. Owing to its widespread utility in drug development, pharmaceutical and medicinal chemistry, several synthetic methods have been explored, such as different catalytic systems, solvents, and heating methodologies in recent years. However, some methods were associated with several limitations, such as harsh reaction conditions, high temperatures, low atom economy, and long reaction times.
View Article and Find Full Text PDFNanosized MCM-41 silica from rice husk and its application for the removal of organic dyes from water.
RSC Adv
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Dipartimento di Scienze e Innovazione Tecnologica, Università Del Piemonte Orientale A. Avogadro Viale T. Michel 11 15121 Alessandria Italy
A novel synthesis of a nanometric MCM-41 from biogenic silica obtained from rice husk is here presented. CTABr and Pluronic F127 surfactants were employed as templating agents to promote the formation of a long-range ordered 2D-hexagonal structure with cylindrical pores and to limit the particle growth at the nanoscale level thus resulting in a material with uniform particle size of 20-30 nm. The physico-chemical properties of this sample (RH-nanoMCM) were investigated through a multi-technique approach, including PXRD, Si MAS NMR, TEM, -potential and N physisorption analysis at 77 K.
View Article and Find Full Text PDFTemperature-Dependent Water Oxidation Kinetics: Implications and Insights.
ACS Cent Sci
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Department of Chemistry, Merkert Chemistry Center, Boston College, Chestnut Hill, Massachusetts 02467, United States.
As a vital process for solar fuel synthesis, water oxidation remains a challenging reaction to perform using durable and cost-effective systems. Despite decades of intense research, our understanding of the detailed processes involved is still limited, particularly under photochemical conditions. Recent research has shown that the overall kinetics of water oxidation by a molecular dyad depends on the coordination between photocharge generation and the subsequent chemical steps.
View Article and Find Full Text PDFVisible-Light-Driven Carboxylative 1,2-Difunctionalization of C=C Bonds with Tetrabutylammonium Oxalate.
ACS Cent Sci
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Jiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, School of Pharmacy, Xuzhou Medical University, 209 Tongshan Road, Xuzhou 221004, China.
Herein, we report a visible-light-induced charge-transfer-complex-enabled dicarboxylation and deuterocarboxylation of C=C bonds with oxalate as a masked CO source under catalyst-free conditions. In this reaction, we disclosed the first example that the tetrabutylammonium oxalate could be able to aggregate with aryl substrates via π-cation interactions to form the charge transfer complexes, which subsequently triggers the single electron transfer from the oxalic dianion to the ammonium countercation under irradiation of 450 nm bule LEDs, releasing CO and CO radical anions. Diverse alkenes, dienes, trienes, and indoles, including challenging trisubstituted olefins, underwent dicarboxylation and anti-Markovnikov deuterocarboxylation with high selectivity to access valuable 1,2- and 1,4-dicarboxylic acids as well as indoline-derived diacids and β-deuterocarboxylic acids under mild conditions.
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