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Physics-Based Machine Learning to Predict Hydration Free Energies for Small Molecules with a Minimal Number of Descriptors: Interpretable and Accurate.
J Phys Chem B
January 2025
School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi 110067, India.
Hydration free energy (HFE) of molecules is a fundamental property having importance throughout chemistry and biology. Calculation of the HFE can be challenging and expensive with classical molecular dynamics simulation-based approaches. Machine learning (ML) models are increasingly being used to predict HFE.
View Article and Find Full Text PDFTiN Boosting the Oxygen Reduction Performance of Fe-N-C through the Relay-Catalyzing Mechanism for Metal-Air Batteries.
ACS Appl Mater Interfaces
January 2025
Department of Aviation Oil and Material, Air Force Logistics Academy, 72 Xi Ge Road, Xuzhou, Jiangsu 221000, China.
Metal-air batteries desire highly active, durable, and low-cost oxygen reduction catalysts to replace expensive platinum (Pt). The Fe-N-C catalyst is recognized as the most promising candidate for Pt; however, its durability is hindered by carbon corrosion, while activity is restricted due to limited oxygen for the reaction. Herein, TiN is creatively designed to be hybridized with Fe-N-C (TiN/Fe-N-C) to relieve carbon corrosion and absorb more oxygen when catalyzing oxygen reduction.
View Article and Find Full Text PDFMultifunctional Polar Polymer Boosting PEO Electrolytes toward High Room Temperature Ionic Conductivity, High-Voltage Stability, and Excellent Elongation.
ACS Appl Mater Interfaces
January 2025
International Science and Technology Cooperation Base of Energy Materials and Application, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, P.R. China.
Poly(ethylene oxide) (PEO) has been widely studied as an electrolyte owing to its excellent lithium compatibility and good film-forming properties. However, its electrochemical performance at room temperature remains a significant challenge due to its low ionic conductivity, narrow electrochemical window, and continuous decomposition. Herein, we prepare a multifunctional polar polymer to optimize PEO's electrochemical properties and cycling stability.
View Article and Find Full Text PDFHydrogen-Bond-Regulated Tb-Centered Emission in a Zn-Tb Heterometallic Compound for Water Sensing in Ethanol and Gasoline.
Inorg Chem
January 2025
College of Chemistry and Chemical Engineering, Xi'an Shiyou University, Xi'an 710065, China.
Luminescent lanthanide compounds stand out for their distinctive characteristics including narrow emission bands, substantial Stokes shifts, high quantum yields, and unique luminescent colors. However, Ln is highly susceptible to vibrational quenching from X-H (X = O/N) high-energy oscillators in the embedded organic antenna, resulting in significant nonradiative energy dissipation of the D excited states of Ln. Herein, we introduce a strategy based on supramolecular interactions to modulate the nonradiative transitions in a new Zn-Tb heterometallic compound, [ZnTb(HL)(NO)Cl]·2CHCN·HO (), based on a phenyl-substituted pyrazolinone-modified salicylamide-imide ligand ().
View Article and Find Full Text PDFMitochondrial respiratory complex III sustains IL-10 production in activated macrophages and promotes tumor-mediated immune evasion.
Sci Adv
January 2025
School of Biochemistry and Immunology, Trinity Biomedical Sciences Institute, Trinity College Dublin, Dublin 2, Ireland.
The cytokine interleukin-10 (IL-10) limits the immune response and promotes resolution of acute inflammation. Because of its immunosuppressive effects, IL-10 up-regulation is a common feature of tumor progression and metastasis. Recently, IL-10 regulation has been shown to depend on mitochondria and redox-sensitive signals.
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