High-resolution transmission electron microscopy results reveal that oriented-attachment- and defect-dependent mechanisms rule the size and shape evolution of the monodispersed PbTe quantum dots (QDs). The former is characterized by the growth of quasi-cubic PbTe QDs, which depends on both the geometric constraints imposed by the 200 facets and the defect-free lattice, while the latter one is a defect-dependent mechanism which gives way to the formation of decahedral PbTe QDs (∼6 nm). Experimentally, formaldehyde is an important parameter for the mechanochemical synthesis of monodispersed PbTe QDs, which has not been studied until now. In a theoretical context, Fukui functions reveal that Pb surface atoms are the most reactive sites toward nucleophilic attacks, and the Lowdin charge analysis shows that formaldehyde molecules tend to donate their electron pairs to Pb atoms. Besides, formaldehyde-molecule-on-PbTe adsorption energies (-4.46 to -21.16 kcal mol-1) agree with ligand-surface polar electrostatic interactions. Based on dispersion-corrected density functional theory calculations, PbTe QDs exhibited decahedral and faceted shapes. According to modified Wulff constructions, the decahedral shape is a result of (111) facets (Δγ = -2.79 meV Å-2), whereas the faceted and rounded shapes are due to the interaction of (100), (110), and (111) facets.The direct C-H activation without directing groups can realize the para-selectivity, which is a powerful and concise approach for functionalization of arenes. Utilizing the strategy, a C5-olefination of methyleneindolinones has been successfully developed by palladium-catalyzed direct C-H activation, which provides an expeditious access to 5-vinylindolin-2-ones with high regioselectivity. The protocol is distinguished by a mild reaction system avoiding ligand and high temperature. The kinetic isotope experiments indicate that the C-H bond cleavage is the rate-limiting step.Graphite has dominated the market of anode materials for lithium-ion batteries in applications such as consumer electronic devices and electric vehicles. As commercial graphite anodes are approaching their theoretical capacity, significant efforts have been dedicated towards higher capacity by blending capacity-enhancing additives (e.g., Si) with graphite particles. In spite of the improved gravimetric capacity, the areal capacity of such composite anodes might decrease due to excess void spaces and an incompatible material size distribution. Herein, a rational design of compact graphite/Si/SiO2 ternary composites has been proposed to address the abovementioned issues. Si/SiO2 clusters with an optimal particle size are homogeneously dispersed in the interstitial spaces between graphite particles to promote the packing density, leading to a higher areal capacity than that of pure graphite with equivalent mass loading or electrode thickness. By taking the full intrinsic advantages of graphite, Si, and SiO2, the composite electrodes exhibit 553.6 mAh g-1 after 700 cycles with a capacity retention of 95.2%. Furthermore, the graphite/Si/SiO2 electrodes demonstrate a high coulombic efficiency with an average of 99.68% from 2nd to 200th cycles and areal capacities above 1.75 mAh cm-2 during 200 cycles with an areal mass loading as high as 4.04 mg cm-2. A packing model has been proposed and verified by experimental investigation as a design principle of densely compacted anodes. The effective strategy of introducing Si/SiO2 clusters into the void spaces between graphite particles provides an alternative solution for implementation of graphite-Si composite anodes in next-generation Li-ion cells.An intelligent surgical knife (iKnife) coupled with rapid evaporative ionization mass spectrometry (REIMS) was employed for the lipidomic profiling of fresh and frozen-thawed beef muscle. The data were obtained by REIMS and then processed using multivariate statistical analysis methods including principal component analysis-linear discriminant analysis (PCA-LDA) and orthogonal partial least-squares discriminant analysis (OPLS-DA). The discrimination of fresh and frozen-thawed meat has been achieved, and the real-time identification accuracy was 92-100%. https://www.selleckchem.com/products/thiostrepton.html Changes in the composition and content of fatty acids and phospholipids were statistically analyzed by OPLS-DA, and the ions of m/z 279.2317, m/z 681.4830, and m/z 697.4882 were selected as differential compounds/metabolites. The developed method was also successfully applied in the discrimination of fresh and frozen-thawed meat samples. These results showed that REIMS as a high-throughput, rapid, and real-time mass spectrometry detection technology can be used for the identification of fresh and frozen-thawed meat samples.NAD(P)Hquinone oxidoreductase 1 (NQO1) has been shown to be a potential therapeutic target for various human diseases, such as cancer and neurodegenerative disorders. Recent advances in computational methods, especially network-based methods, have made it possible to identify novel compounds for a target with high efficiency and low cost. In this study, we designed a workflow combining network-based methods and identification of privileged substructures to discover new compounds targeting NQO1 from a natural product library. According to the prediction results, we purchased 56 compounds for experimental validation. Without the assistance of privileged substructures, 31 compounds (31/56 = 55.4%) showed IC50 less then 100 μM, and 11 compounds (11/56 = 19.6%) showed IC50 less then 10 μM. With the assistance of privileged substructures, the two success rates were increased to 61.8 and 26.5%, respectively. Seven natural products further showed inhibitory activity on NQO1 at the cellular level, which may serve as lead compounds for further development. Moreover, network analysis revealed that osthole may exert anticancer effects against multiple cancer types by inhibiting not only carbonic anhydrases IX and XII but also NQO1. Our workflow and computational methods can be easily applied in other targets and become useful tools in drug discovery and development.We previously reported the preparation and characterization of a Ni(II) complex capable of electrocatalytic hydrogen generation. The complex [Ni(LNH2)2Cl]Cl (1) includes a 6-((diphenylphosphino)methyl)pyridin-2-amine ligand (LNH2), which has an amino group as a base that acts as a proton transfer site by virtue of its location near the metal center. In order to study the effect of counteranions in hydrogen generation, two additional NiII(LNH2) complexes with weakly coordinating/noncoordinating counteranions, [Ni(LNH2)2](OTs)2 (OTs- = p-toluenesulfonate) (2) and [Ni(LNH2)2](BF4)2 (3), were synthesized. Their X-ray crystal structures reveal that the Ni(II) ion is coordinated with two bidentate LNH2 ligands in both complexes. Complex 2 contains both trans and cis isomers in the unit cell. The former is in an axially elongated square-pyramidal geometry (τ5 = 0.17), and the latter is in a nearly square planar geometry (τ4 = 0.11) with two weakly interacting OTs- anions at the axial sites. Complex 3 has only the cis isomer in the solid state, which is in a nearly square planar geometry (τ4 = 0.