Mclambdreier5503

Water, the most important molecule on the Earth, possesses many essential and unique physical properties that are far from completely understood, partly due to serious difficulties in identifying the precise microscopic structures of water. Hence, identifying the structures of water nanoclusters is a fundamental and challenging issue for studies on the relationship between the macroscopic physical properties of water and its microscopic structures. For large-scale simulations (at the level of nm and ns) of water nanoclusters, a calculation method with simultaneous accuracy at the level of quantum chemistry and efficiency at the level of an empirical potential method is in great demand. Herein, a machine-learning (ML) water model was utilized to explore the microscopic structural features at different length scales for water nanoclusters with a size up to several nm. The ML water model can be employed to efficiently predict the structures of water nanoclusters with a similar accuracy to that of density functio sizes and processes with relatively long durations.Fingerprints form when fingers touch a solid surfaceand are considered the best way for individual identification. However, the current latent fingerprint (LFP) developing methods cannot meet the demand for high sensitivity and being convenient and healthy. Herein, bifunctional Fe3O4@SiO2-CsPbBr3 powders have been designed and fabricated and exhibit good magnetic and strong fluorescent properties. The magnetism of Fe3O4 can avoid dust flying, while the fluorescence of CsPbBr3 ensures the high definition of LFPs. Clear fingerprints have been detected on various solid substrates using the Fe3O4@SiO2-CsPbBr3 powders instead of eikonogen. Detailed characterization studies suggest that the ammonium cationic groups on the surface of nanoparticles (NPs) have strong adhesive interactions with the residues of fingerprints because of the electrostatic attraction between them. Therefore, the convenient operation and excellent resolution offer great opportunity in the practical application of fingerprint detection and other areas.The commercialization of lithium-sulfur batteries is seriously affected by the shuttle behavior and slow conversion kinetics of polysulfides. Herein, a new porous organic polymer (POP) is synthesized and grown on reduced graphene oxide (rGO) in situ to improve battery performance, which serves as an efficient polysulfide adsorber and catalytic promoter for polysulfide conversion. The polar POP shows strong chemisorption to polysulfides, which is confirmed by a series of calculations and experimental results. As a popular conductive substrate, rGO offers an electron transport channel for sulfur and polysulfide conversion. Due to the synergistic functions of composite materials, the batteries with POP@rGO modified separators retain a high specific capacity of 697.3 mA h g-1 and a minimum capacity fading rate of 0.04% per cycle at 1C over 500 cycles. Besides, even at a high sulfur loading of 5 mg cm-2, a high area capacity of 4.27 mA h cm-2 can also be achieved, which shows that it has great potential in promoting the commercialization of lithium-sulfur batteries.Correction for 'Controlling wet adhesion with elasticity' by Camille Duprat et al., Soft Matter, 2020, 16, 6463-6467, DOI 10.1039/D0SM00618A.Chirality is a fundamental and ubiquitous feature of living organisms in nature. Magnetic materials, in particular magnetic nanoparticles (MNPs), show some interesting properties such as large specific surface area, easy surface modification, magnetic responsivity and separation ability. Integrating MNPs with chirality in a single material will undoubtedly create a large number of advanced multi-functional materials. Despite the great advancements made in this area, there have been no review articles to summarize the relevant studies. The present work reviews the major progress recently made in constructing chiral magnetic hybrid materials (CMHMs) using macromolecules, which are classified based on the primary chiral macromolecular organic components, namely, biological polymers and synthetic polymers, and the applications of the resulting chiral hybrids in chiral research fields, including asymmetric catalysis, enzymatic resolution, chromatographic separation, enantioselective crystallization and enantioselective adsorption, are also summarized. The challenges and prospects of related research fields are proposed in the last section.For cancer treatment, the traditional monotherapy has the problems of low drug utilization rate, poor efficacy and easy recurrence of the cancer. Herein, nanoparticles (NPs) based on a novel semiconducting molecule (ITTC) are developed with excellent photostability, high photothermal conversion efficiency and good 1O2 generation ability. The chemotherapy of the hypoxia-activated prodrug tirapazamine (TPZ) was improved accordingly after oxygen consumption by the photodynamic therapy of ITTC NPs. Additionally, the metabolic process of ITTC NPs in vivo could be monitored in real time for fluorescence imaging guided phototherapy, which presented great passive targeting ability to the tumor site. Remarkably, both in vitro and in vivo experiments demonstrated that the combination of ITTC NPs and TPZ presented excellent synergistic tumor ablation through photothermal therapy, photodynamic therapy and hypoxia-activated chemotherapy with great potential for clinical applications in the future.The first atomically and structurally precise platinum/silver superatoms protected by Se-donor ligands were synthesized in high yield by adopting ligand replacements on [PtAg20S2P(OnPr)212] (3) with 12 equiv. of di-alkyl diselenophosph(in)ates. Structures of [PtAg20Se2P(OR)212] (R = nPr (1a), iPr (1b)) and [PtAg20Se2P(CH2CH2Ph)212] (2) were accurately determined by single-crystal X-ray diffraction to reveal an eight-electron [Pt@Ag12]4+ icosahedral core embedded within a cube of eight silver(i) atoms and wrapped into a shell of 12 diselenophosph(in)ates. While the lowest energy absorption band of the Se derivatives is red-shifted to longer wavelengths in comparison with the S analogue, it is blue-shifted in the emission spectra. click here Density functional theory (DFT) and TD-DFT calculations rationalize the electronic structures as those of eight-electron superatoms, with their HOMO and LUMO being the 1P and 1D levels, respectively. The two UV-visible lowest bands are associated with 1P → 1D metal to metal charge transfer (MMCT) transitions.