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关键词： (1 1 0) facet   Oxygen vacancies   Photocatalysis   Singlet oxygen   Toluene degradation  

摘要： Photocatalytic technology has shown great potential in the field of degrading low-concentration volatile organic compounds due to its environmental friendliness and high efficiency. Crystal planes regulation and defect engineering are regarded as effective approaches to address the issues of fast carrier recombination and easy deactivation of BiOCl. Herein, we prepared a gray-BiOCl photocatalyst with the synergistic effect of oxygen vacancies (OVs) and the (1 1 0) side plane via the heat treatment method. Gray-BiOCl exhibited excellent activity and stability, maintaining a toluene degradation rate of 90% after 240 min of illumination, whereas BiOCl showed deactivation with a degradation rate of less than 50%. The (1 1 0)-OV in gray-BiOCl could spontaneously adsorb H₂O and O₂, promoting the generation of free radicals and the effective separation of charge carriers. Moreover, the presence of oxygen vacancies caused gray-BiOCl to exhibit trap states, which can directly participate in energy transfer processes to facilitate the production of singlet oxygen (¹O₂), and the synergy between singlet oxygen and hydroxyl radicals enabled gray-BiOCl to form multi-channel pathways for toluene degradation. This study was helpful for understanding the reaction mechanism in BiOCl and provided new ideas for designing efficient and stable photocatalysts.

关键词： Bipolar affective disorder   Depression   Eating disorder   Glucagon-like peptide-1 receptor agonists   Suicide   anxiety  

摘要： Glucagon-like peptide-1 receptor agonists (GLP-1RAs), recognized for hypoglycemic and weight reduction efficacy, have been debated regarding potential association with mental disorders. This study sought to elucidate causal relationship between GLP-1RAs and mental disorders.

关键词： Chemical bonding   Cobalt cyanide clusters   Electronic structures   Photoelectron velocity map imaging  

摘要： The geometric structure and electronic properties of Co(CN)^– have been studied for the first time using the negative photoelectron velocity imaging combined with theoretical calculations. The energy spectrum clearly reveals the photodetachment process of Co(CN)^– (C_∞v, ²Δ). The electron affinity (EA) was determined to be 1.65 (2) eV. The vibrational frequency of CoCN was measured to be 460 (45) cm^–1 from experimentally resolved spectroscopy, which is attributed to the stretching vibration of Co-CN bond. To identify the experimental photoelectron spectra more accurately, we conducted theoretical calculations and Franck-Condon (FC) simulations, which reproduce the experimental results quite well. In addition, the possible isomers of Co(CN)_n^–1/0 (n = 1∼3) were calculated, aiding in the identification of the geometric structure and electronic states of all the related species. CoCN in the ³Φ electron ground state is determined to have a linear cyanide structure. The characteristics of the interaction between Co and cyanide (CN)_n was clearly revealed through chemical bond analysis. This study provides a valuable reference for the design of more complex transition metal ligands and surface catalysis.

关键词： 1,2,3-Triazole   Antibacterial activity   Molecular docking   Molecular dynamics simulation  

摘要： Antibacterial resistance has emerged as a global concern, limiting the effectiveness of β-lactam antibiotics and other antimicrobials in treating infections such as skin and soft tissue infections, pneumonia, bloodstream infections, and surgical site infections. This urgent threat highlights the need for new drugs that can overcome resistance, either as standalone agents or in combination with current antibiotics. Here, we synthesised 1,2,3-triazole derivatives using a terminal alkyne and aryl/benzyl azide via a cycloaddition reaction with an Fe₃O₄ catalyst. The synthesised molecules were screened against Gram-positive (Bacillus subtilis NCIM 2063 and Staphylococcus aureus NCIM 2079) and Gram-negative (Escherichia coli NCIM 2065 and Proteus vulgaris NCIM 2813) bacteria and were compared with standard drugs. Among the screened compounds (SKH-01 to SKH-20), SKH-17 exhibited superior antibacterial activity compared with the other synthesised analogues. It is further analysed by in silico methods for binding affinities toward resistance determinants of methicillin-resistant Staphylococcus aureus (MRSA) using molecular docking, molecular dynamics, MMPBSA, PCA, DCCM, and FEL, and exhibits high affinities. These affinities can be further tested for potential clinical applications.

关键词： Cayley graphs generated by k-trees   h-extra connectivity   h-extra cut  

摘要： For a graph $G$ and a positive integer $h$, a vertex subset $F\subseteq V\left(G\right)$ is called an $h$-extra cut of $G$ if the graph $G-F$ is disconnected, with the condition that each component of $G-F$ has at least $h+1$ vertices, where $G-F$ is the graph obtained by removing $F$ from $G$. If $G$ has at least one $h$-extra cut, the $h$-extra connectivity of $G$, denoted as