ShelXle是一款用于小分子晶体结构精修的专业性可视化软件，在高校群体中拥有相当数量的用户，但目前国内外有关该软件使用研究的文献报道非常少，导致众多师生在精修过程中碰到问题时不知道如何进行应对。本文详细介绍了ShelXle的开发背景、基本功能、特色功能及操作方法，结合若干案例，通过与其他软件对比，分析了ShelXle在小分子晶体结构精修中所具备的技术优势，并就如何利用ShelXle提升精修效果提出了一些参考性建议。

锂离子电池在人类生产生活中发挥着重要的作用。本文用拟人化的手法，将锂离子化身为小礼，通过讲述小礼上学途中发生的故事，细致地向读者介绍了锂电池的工作原理、活性材料的结构特点以及电池使用过程中安全风险的产生原因和解决方法。

小分子物质在日常生活和生产中突显出日渐重要的作用，例如可用作能源的无机小分子氢气、氧气、氨、烃和过氧化氢，在生物化工方面的有机小分子尿素、氨基酸等。目前小分子物质的工业合成技术仍然存在一些问题，例如大量使用贵金属催化剂、能源损耗严重等。相对于传统工艺，电催化合成具有催化剂成本低、环境友好和性能高效等优点。基于金属有机骨架(MOFs)、共价有机骨架(COFs)和多孔配位笼(PCCs)的多孔材料催化剂，由于其独特的形态、结构可调节性、高催化活性和优异的化学稳定性等特点而受到广泛关注。因此，未来研究电催化合成小分子物质的一个关键领域是开发多孔骨架材料作为合成小分子物质的电催化剂。本文总结了这些材料在电催化方面的应用。

A gold catalyst of Au/ pyrenyl-graphdiyne (Pyr-GDY) was prepared by anchoring small size of gold nanoparticles (Au NPs) on the surface of Pyr-GDY for electrocatalytic nitrogen reduction reaction (eNRR), in which Au NPs with a size of approximately 3.69 nm was evenly distributed on spongy-like porous Pyr-GDY. The catalyst exhibited a good electrocatalytic activity for N₂ reduction in a nitrogen-saturated electrolyte, with an ammonia yield of 32.1 μg·h^-1·mg_cat^-1 at -0.3 V (vs RHE), 3.5 times higher than that of Au/C (Au NPs anchored on carbon black). In addition, Au/Pyr-GDY showed a Faraday efficiency (FE) of 26.9% for eNRR, and a good catalysis durability for over 22 h.

病毒一直是人类生存和发展的重大威胁，近年来新冠肺炎疫情更是直观地凸显了病毒的危害性。小分子药物在人类抗击疾病的历史中扮演着重要的角色。在对抗病毒的过程中，人类发展出一系列防治手段，其中小分子抗病毒药物占据着重要地位。本文借鉴中国古代经典军事策略“三十六计”的智慧，简要回顾了小分子抗病毒药物的发展历程，并着重介绍了碘苷、沙奎那韦、奥司他韦等代表性药物的设计思路与作用原理。此外，本文还展望了小分子抗病毒药物及抗病毒手段未来的发展方向。

采用生动的拟人化叙事，讲述了金属锇原子(“小锇”)从构成有毒化合物四氧化锇到转变为功能性“金属核轮烯”分子的奇幻旅程。故事中，小锇在造成生态破坏后深感愧疚，决心改变，并在一位“分子魔法师”的引导下，成功被改造成“金属核轮烯”。魔法师通过二茂铁、二苯铬、格氏试剂等经典案例，深入浅出地阐释了夹心型、半夹心型等金属轮烯的多样性及其广泛应用。最终，小锇通过创新的“共轭碳链成环”法，被构筑成一个结构独特、性质稳定且具广泛应用前景的新型分子，展现了从基础研究到应用创新的科学思维过程。这则故事不仅是一篇有趣的科普童话，更是一堂融汇了化学史、键合理论和材料科学的启蒙课。

天然产物化学实验是基于理论课基础上的一门重要实践课程，以验证为主的实验课缺少高阶性，不利于学生综合能力的提升。因此，通过将科研新成果融入课程的综合实验设计，融入“双碳”理念，强化课程的“两性一度”。该实验将高荧光强度的光动力抑菌食品包装膜的前沿研究融入到天然产物化学实验中，首次将天然聚集诱导发光剂盐酸小檗碱与植酸结合成盐加入到食品包装膜中，构建了一种具有高荧光强度的光动力抑菌膜。本实验融合了天然产物化学、聚集诱导发光和食品微生物学的内容，并推动学生熟悉原理-实验-表征-分析的科研流程，实质性丰富学生的综合知识，强化学生实践能力和创新意识，助力林产化工专业拔尖人才的培养。

Based on the 5-(3, 4-dicarboxyphenoxy) isophthalic acid (H₄dppa) ligand, two lanthanide metal-organic frameworks (Ln-MOFs) were designed and synthesized by hydrothermal synthesis: {(dima)[Dy(dppa)(H₂O)₂]·2.5H₂O}_n (Dy - MOF) and {(dima) [Eu(dppa) (H₂O)₂]·1.5H₂O}_n (Eu - MOF) (dima=dimethylamine cation). The structures were characterized by elemental analysis, infrared spectroscopy, single-crystal X-ray diffraction, etc. Dy-MOF and Eu- MOF are hetero-isomorphic 2D network structures, and adjacent 2D networks further form 3D supramolecular network structures through hydrogen bonding. Fluorescence analysis shows that Dy-MOF and Eu-MOF have excellent fluorescence properties at room temperature, and Dy-MOF has excellent fluorescence sensing properties, which can efficiently and high-sensitively detect a variety of pollutants in water: aniline (ANI), nitrobenzene (NB), tetracycline (TC), pyrimethanil (PTH), and tryptophan (Trp). The fluorescence quenching mechanism of Dy-MOF in detecting pollutants was also investigated.

A coordination polymer {[Cd(H₂dpa)(bpy)]·3H₂O}_n (Cd-CP) was designed and hydrothermal synthesized based on 4-(2, 4-dicarboxyphenoxy) phthalic acid (H₄dpa), 2, 2′-bipyridine (bpy) and Cd(NO₃)₂·4H₂O. The structure was characterized by single-crystal X-ray diffraction, powder X-ray diffraction, elemental analysis, and infrared spectroscopy. Cd-CP belongs to the monoclinic crystal system with the P2₁/c space group and performs in a 1D double-chain structure. The adjacent double chains further form a 3D supramolecular network structure through hydrogen bonding. Thermogravimetric analysis shows that Cd-CP has good thermal stability. Fluorescence analysis showed that Cd-CP had good choosing selectively and was sensitive to metal ions (Fe³⁺ and Zn²⁺), 2, 4, 6-trinitrophenylhydrazine (TRI), and pyrimethanil (Pth). Interestingly, when Cd-CP was used for fluorescence detection of metal ions, it was found to have a fluorescence quenching effect on Fe³⁺ but had an obvious enhancement effect on Zn²⁺. Therefore, we designed an "on-off-on" logic gate. In addition, the mechanism of fluorescence sensing has been deeply explored.

A cadmium-based coordination polymer [Cd₄(L)₄(1,4-bib)₄]·2DMA (CP1) was synthesized under solvothermal conditions, where H₂L=2 hydroxyterephthalic acid, 1, 4 bib=1, 4 bis(imidazol1 ylmethyl) benzene, and DMA=N,N-dimethylacetamide. The structure was characterized by thermogravimetric analysis, elemental analysis, infrared spectroscopy, and single-crystal X-ray diffraction. The single crystal structure shows that CP1 belongs to the orthorhombic system, the space group Pna2₁, Cd(Ⅱ) forms a 2D plane structure through L^2-, and the 2D plane structure forms a 3D network with pcu topology through 1,4-bib. CP1 shows good fluorescence sensing performance and thermal stability and realizes efficient and sensitive detection of 2,4,6-trinitrophenol (TNP), Fe³⁺, and fluridine (FLU). The detection limits were 0.051 μmol·L^-1 (TNP), 0.65 μmol·L^-1 (Fe³⁺), and 0.14 μmol·L^-1 (FLU), respectively. In addition, the mechanism of fluorescence detection of pollutant detection was explored and a portable test paper was successfully prepared. A portable test paper could not only selectively detect FLU, but also showed different fluorescence colors in different concentrations of FLU.