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Extracting Thin Film Structures of Energy Materials Using Transformers.

ACS Phys Chem Au

January 2025

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.

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Highly Green Fluorescent Carbon Dots from Gallic Acid: A Turn-On Sensor toward Pb Ions.

ACS Omega

January 2025

Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia.

Carbon dots (CDs) are emerging novel fluorescent sensing nanomaterials owing to their tunable optical properties, biocompatibility, and eco-friendliness. Herein, we report a facile one-pot hydrothermal route for the synthesis of highly green fluorescent CDs using gallic acid (GA) as a single carbon source in ,-dimethylformamide (DMF) solvent, which serves as a nitrogen source and reaction medium. The optical properties of the synthesized GA-DMF CDs were systematically characterized by using UV-vis and photoluminescence spectroscopy, revealing strong green fluorescence.

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The skeletal editing approach represents a paradigm shift in organic synthesis by directly targeting the molecular skeleton instead of relying on often long and complicated series of organic transformations. Recent advancements in nitrogen atom deletion reactions have enabled unprecedented late-stage, precise modifications of bioactive compounds and complex natural products, influencing a seemingly distant field such as supramolecular chemistry. In a recent contribution, the Leigh group demonstrated the extrusion of a nitrogen atom from an axle of a [2]rotaxane, extending the applicability of molecular editing to complex, mechanically interlocked architectures.

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This research focuses on the selective detection of Hg2+ ions using hybrid nanosensors composed of rhodamine building blocks linked to polyamine units of varying chain lengths to produce Rho1-Rho4, which were subsequently conjugated with thioctic acid (RT1-RT4) and attached to the surface of gold nanoparticles to create hybrid nanosensors (GRT1-GRT4) designed for detecting heavy metals. The chemical structures, purity, morphology, and chemical composition were characterized through XRD, NMR, TEM, ATR-FTIR, and mass spectrometry. These hybrid nanosensors demonstrated excellent selectivity and sensitivity in colorimetric and fluorescence responses towards Hg2+, outperforming other metal ions.

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Nitrogen (N) retention is a critical ecosystem function associated with sustainable N supply. Lack of experimental evidence limits our understanding of how grassland N retention can vary with soil acidification. A N-labeling experiment was conducted for 2 years to quantify N retention by soil pathways and plant functional groups across a soil-acidification gradient in a meadow.

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