Publications by authors named "Hongshuai Wang"

Powder X-ray diffraction (PXRD) is a prevalent technique in materials characterization. While the analysis of PXRD often requires extensive human manual intervention, and most automated method only achieved at coarse-grained level. The more difficult and important task of fine-grained crystal structure prediction from PXRD remains unaddressed.

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Cocrystal screening and single-crystal growth remain the primary obstacles in the development of pharmaceutical cocrystals. Here, we present a new approach for cocrystal screening, microspacing in-air sublimation (MAS), to obtain new cocrystals and grow high-quality single crystals of cocrystals within tens of minutes. The method possesses the advantages of strong designable ability of devices, user-friendly control, and compatibility with materials, especially for the thermolabile molecules.

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Article Synopsis
  • Dual-atom catalysts (DACs) are gaining attention for their role in electrochemical carbon dioxide reduction, but understanding how specific dual atom pairs affect catalytic activity is complex.
  • This study explores CO adsorption on 248 types of carbon nitride-supported DACs using density functional theory and machine learning, revealing that enhancing atomic feature inputs improves predictions of catalytic performance.
  • Key findings show important relationships between the orbital properties, group numbers of transition metal atoms, and their CO binding strengths, providing valuable insights for DAC design and emphasizing the need for advanced feature engineering in this research area.
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Gas separation is crucial for industrial production and environmental protection, with metal-organic frameworks (MOFs) offering a promising solution due to their tunable structural properties and chemical compositions. Traditional simulation approaches, such as molecular dynamics, are complex and computationally demanding. Although feature engineering-based machine learning methods perform better, they are susceptible to overfitting because of limited labeled data.

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Here, using atomic force microscopy (AFM), the dissolution behaviors and dissolution molecular pathways of two azilsartan crystals, the isopropanol solvate (AZ-IPA), and form I (AZ-I), in pure water and 6-30% poly(ethylene glycol) (PEG) aqueous solutions are revealed. The dissolution behaviors of step retreat and etch pit formation are observed on the (100) faces of the two crystals, with a single step corresponding to one molecular monolayer in crystal structures. Etching rates of pits increase with PEG concentration.

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For emerging perovskite quantum dots (QDs), understanding the surface features and their impact on the materials and devices is becoming increasingly urgent. In this family, hybrid FAPbI QDs (FA: formamidium) exhibit higher ambient stability, near-infrared absorption and sufficient carrier lifetime. However, hybrid QDs suffer from difficulty in modulating surface ligand, which is essential for constructing conductive QD arrays for photovoltaics.

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When a major, sudden infectious disease occurs, people tend to react emotionally and display reactions such as tension, anxiety, fear, depression, and somatization symptoms. Social media played a substantial awareness role in developing countries during the outbreak of coronavirus disease 2019 (COVID-19). This study aimed to analyze public opinion regarding COVID-19 and to explore the trajectory of psychological status and online public reactions to the COVID-19 pandemic by examining online content from Weibo in China.

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The challenge of regeneration of batteries requires a performance improvement in the alkali/alkaline metal ion battery (AMIB) materials, whereas the traditional research paradigm fully based on experiments and theoretical simulations needs massive research and development investment. During the last decade, machine learning (ML) has made breakthroughs in many complex disciplines, which testifies to their high processing speed and ability to capture relationships. Inspired by these achievements, ML has also been introduced to bring a new paradigm for shortening the development of AMIB materials.

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Over the past decades, the rational synthesis of two-dimensional covalent organic framework (2D COFs) monolayer via on-surface chemistry has been widely explored. Herein, we propose the [2 + 2] photocycloaddition as a novel strategy for large-scale fabrication of COFs from theoretical perspective. Thanks to the symmetry forbidden of thermal [2 + 2] cycloaddition, the molecular precursors carrying vinyl groups will not chemically interact with each other during thermal annealing, which is essential to achieve molecular assembly.

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Here, we show the fabrication of the carbon dots (CDs) with green and orange emissions from PTCDA (perylene-3,4,9,10-tetracarboxylic dianhydride). Using these CDs as emitters, the orange (or green) CDs LEDs were fabricated, which show electroluminescence (EL) spectra centered at 560 nm (or 498 nm) with an external quantum efficiency (EQE) of 1.98 % (1.

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Two-dimensional (2D) metal-organic framework nanosheets (MOF NSs) play a vital role in catalysis, but the most preparation is ultrasonication or solvothermal. Herein, a liquid-liquid interfacial synthesis method has been developed for the efficient fabrication of a series of 2D Ni MOF NSs. The active sites could be modulated by readily tuning the ratios of metal precursors and organic linkers (R ).

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Dithienopicenocarbazole (DTPC), as the kernel module in A-D-A non-fullerene acceptors (NFA), has been reported for its ultra-narrow bandgap, high power conversion efficiency, and extremely low energy loss. To further improve the photovoltaic performance of DTPC-based acceptors, molecular engineering of end-capped groups could be an effective method according to previous research. In this article, a class of acceptors were designed via bringing terminal units with an enhanced electron-withdrawing ability to the DTPC central core.

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Photocatalytic hydrogenation of biomass-derived organic molecules transforms solar energy into high-energy-density chemical bonds. Reported herein is the preparation of a thiophene-containing covalent triazine polymer as a photocatalyst, with unique donor-acceptor units, for the metal-free photocatalytic hydrogenation of unsaturated organic molecules. Under visible-light illumination, the polymeric photocatalyst enables the transformation of maleic acid into succinic acid with a production rate of about 2 mmol g  h , and furfural into furfuryl alcohol with a production rate of about 0.

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Inositol 1,4,5-trisphosphate receptor 1 (IP3R1) is a type of ligand-gated calcium channel that is expressed predominantly in mammalian skeletal muscle, where it acts as a key regulator of calcium homeostasis. In meat, calcium disequilibrium is accompanied by the deterioration of meat quality. Here we show that serum cortisol concentration was higher and the IP3R1 gene expression level increased markedly in pigs exposed to high stress.

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Stress response is tightly linked to meat quality. The current understanding of the intrinsic mechanism of meat deterioration under stress is limited. Here, male piglets were randomly assigned to cortisol and control groups.

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Phosphate removal is an important method for controlling eutrophication in bodies of water. Adsorption is an effective phosphate removal approach. In this research, the adsorbent, namely, MnFe2O4, was prepared through the improved co-precipitation method and investigated in terms of phosphate removal.

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