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http://dx.doi.org/10.1016/j.arbres.2024.12.004 | DOI Listing |
J Phys Chem Lett
September 2025
School of Mathematics and Computer Science, Gannan Normal University, Ganzhou, 341000, China.
This study integrates machine learning (ML) and density functional theory (DFT) to systematically investigate the oxygen electrocatalytic activity of two-dimensional (2D) TM(HXBHYB) (HX/YB = HIB (hexaaminobenzene), HHB (hexahydroxybenzene), HTB (hexathiolbenzene), and HSB (hexaselenolbenzene)) metal-organic frameworks (MOFs). By coupling transition metals (TM) with the above ligands, stable 2D TM(HXBHYB)@MOF systems were constructed. The Random Forest Regression (RFR) model outperformed the others, revealing the intrinsic relationship between the physicochemical properties of 2D TM(HXBHYB)@MOF and their ORR/OER overpotentials.
View Article and Find Full Text PDFTalanta
September 2025
Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Viet Nam. Electronic address:
Food spoilage poses a global challenge with far-reaching consequences for public health, economic stability, and environmental sustainability. Conventional analytical methods for spoilage detection though accurate are often cost-prohibitive, labor-intensive, and unsuitable for real-time or field-based monitoring. Microfluidic paper-based analytical devices (μPADs) have emerged as a transformative technology offering rapid, portable, and cost-effective solutions for food quality assessment.
View Article and Find Full Text PDFACS Omega
September 2025
Aarhus University, Department of Chemistry, Langelandsgade 140, Aarhus DK 8000, Denmark.
Accurately modeling the binding free energies associated with molecular cluster formation is critical for understanding atmospheric new particle formation. Conventional quantum-chemistry methods, however, often struggle to describe thermodynamic contributions, particularly in systems exhibiting significant anharmonicity and configurational complexity. We employed umbrella sampling, an enhanced-sampling molecular dynamics technique, to compute Gibbs binding free energies for clusters formed from a diverse set of new particle formation precursors, including sulfuric acid, ammonia, dimethylamine, and water.
View Article and Find Full Text PDFAdv Ophthalmol Pract Res
July 2025
Department of Ophthalmology, The First Affiliated Hospital of Jinan University, Guangzhou, China.
Background: Retinal vein occlusion (RVO) is a leading cause of visual impairment on a global scale. Its pathological mechanisms involve a complex interplay of vascular obstruction, ischemia, and secondary inflammatory responses. Recent interdisciplinary advances, underpinned by the integration of multimodal data, have established a new paradigm for unraveling the pathophysiological mechanisms of RVO, enabling early diagnosis and personalized treatment strategies.
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