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Laser surface nanoalloying of Fe, Si, and C on aluminum substrates with excellent optical and electronic properties.
Nanoscale Adv
January 2025
Energy Masteries Laboratory, Physics Department, School of Sciences and Engineering, The American University in Cairo New Cairo 11835 Egypt
Laser surface alloying of Fe, Si, and C on aluminium is demonstrated using a Q-switched Nd:YAG laser as the source of energy. The fundamental wavelength of the laser beam was 1064 nm with an output energy of 100 mJ and a pulse duration of 10 ns. The exposure was conducted in repetitive mode with a frequency rate of 1 Hz.
View Article and Find Full Text PDFAshPhos Ligand: Facilitating Challenging Aminations in Five- and Six-Membered Heteroaryl Halides Using Cyclic Secondary and Bulky Amines.
JACS Au
January 2025
Department of Chemistry, University of Missouri, 601 South College Avenue, Columbia, Missouri 65211, United States.
Our newly developed AshPhos ligand represents a significant advancement in Buchwald-Hartwig aminations, overcoming many limitations of existing ligands. Created from affordable and accessible materials, AshPhos enhances catalytic performance, especially for extremely difficult substrates, by emphasizing the principles of ligand chelation and cooperativity. Its successful synthesis and application in catalytic aminations underscore its potential for use in the sustainable synthesis of compounds important to medicinal chemistry, materials, and energy.
View Article and Find Full Text PDFProtein-Driven Electron-Transfer Process in a Fatty Acid Photodecarboxylase.
JACS Au
January 2025
Department of Chemistry and Industrial Chemistry, University of Pisa, 56124 Pisa, Italy.
Naturally occurring photoenzymes are rare in nature, but among them, fatty acid photodecarboxylases derived from (FAPs) have emerged as promising photobiocatalysts capable of performing the redox-neutral, light-induced decarboxylation of free fatty acids (FAs) into C1-shortened alka(e)nes. Using a hybrid QM/MM approach combined with a polarizable embedding scheme, we identify the structural changes of the active site and determine the energetic landscape of the forward electron transfer (fET) from the FA substrate to the excited flavin adenine dinucleotide. We obtain a charge-transfer diradical structure where a water molecule rearranges spontaneously to form a H-bond interaction with the excited flavin, while the FA's carboxylate group twists and migrates away from it.
View Article and Find Full Text PDFCitrate: a key signalling molecule and therapeutic target for bone remodeling disorder.
Front Endocrinol (Lausanne)
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Department of Orthopedics, The First Hospital of China Medical University, Shenyang, China.
Bone remodeling is a continuous cyclic process that maintains and regulates bone structure and strength. The disturbance of bone remodeling leads to a series of bone metabolic diseases. Recent studies have shown that citrate, an intermediate metabolite of the tricarboxylic acid (TCA) cycle, plays an important role in bone remodeling.
View Article and Find Full Text PDFAutomated Machine Learning of Interfacial Interaction Descriptors and Energies in Metal-Catalyzed N and CO Reduction Reactions.
Langmuir
January 2025
State Key Laboratory of Coordination Chemistry, Key Laboratory of Mesoscopic Chemistry of Ministry of Education, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, P. R. China.
The applications of machine learning (ML) in complex interfacial interactions are hindered by the time-consuming process of manual feature selection and model construction. An automated ML program was implemented with four subsequent steps: data distribution analysis, dimensionality reduction and clustering, feature selection, and model optimization. Without the need of manual intervention, the descriptors of metal charge variance (Δ) and electronegativity of substrate (χ) and metal (δχ) were raised up with good performance in predicting electrochemical reaction energies for both nitrogen reduction reaction (NRR) and CO reduction reaction (CORR) on metal-zeolites and MoS surfaces.
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