We use the novel concept of total bond order density (TBOD), the quantum mechanically derived metric, to characterize the internal cohesion and strength in the simulated glasses. Detailed analysis of the hydrolysis mechanism enables us to provide information on the complex interplay of various participating elements and their interactions at the atomic level. DNA Damage activator Such detailed information provides a new platform of knowledge, which is crucial for understanding the issues related to glass corrosion and durability, and ways and means for their special applications in commercial glass products. Both undissociated molecular water and dissociated water in the form of hydroxyl groups exist in the hydrated models in the presence of alkali ions. For the first time, we observed the opposite mixed alkali effect in the Poisson's ratio for anhydrate and hydrated glasses.3-Diazoindolin-2-imines reacted with nitrones to furnish 2-iminoindolin-3-ones through a Au(I)-catalyzed cascade oxygen transfer/imine exchange process. The prepared 2-iminoindolin-3-ones could be further transformed into 2-alknyl-2,3-dihydroquinazolin-4(1H)-ones through a Ag(I)-catalyzed reaction with terminal alkynes. A MeOH-triggered ring expansion mechanism involving cyclic iminium formation and nucleophilic addition is proposed for this novel alkynylation reaction. This two-step procedure provides a general and convenient approach to 2-alknyl-2,3-dihydroquinazolin-4(1H)-ones, which are privileged structures in medicinal chemistry.In this work, 2,4'-dichlorobiphenyl (1) yielded 4'-chloro-2-hydroxybiphenyl (2) after photolysis in neutral acetonitrile aqueous (ACN-H2O) solutions. Ultrafast spectroscopic measurements and density functional theory (DFT) computations were performed for 2 in ACN and ACN-H2O (v/v, 11). These results were compared with previously published results for 2-hydroxybiphenyl (3). The counterparts 2 and 3 went through a singlet excited state intramolecular proton transfer (ESIPT) in ACN but behaved differently in ACN-H2O with a dehydrochlorination process occurring for 2 and an ESIPT taking place for 3. Computational results indicate that the phenol O-H bond elongates after photoexcitation to induce a concerted asynchronous process with the C-Cl bond increasing first followed by HCl elimination. A biradical intermediate (IM1) is then formed with some spin located at the phenyl 4'-C radical that appears to favor a hydrogen atom transfer (HAT) process and some spin located on phenoxyl that appears to prefer a subsequent •CH2CN radical rebound. The hydrogen bond promotes HCl elimination, while this is disfavored for ESIPT, making 4'-Cl extrusion the predominant process in ACN-H2O solutions. The mechanistic investigations have fundamental and significant implications for the understanding of polychlorinated biphenyl photolysis in an aqueous environment and hence the photodegradation of these kinds of pollutants in the natural environment.All-inorganic perovskite cesium lead iodide/bromide (CsPbI2Br) is considered as a robust absorber for perovskite solar cells (PSCs) because of its excellent thermal stability that guarantees its long-term operation stability. Efficient CsPbI2Br PSCs are available when obtaining low energy loss, which needs efficient charge generation, less charge recombination, and balanced charge extraction. However, numerous traps in perovskites hinder the photon-electron conversion process. Herein, hierarchical manipulation of charge recombination is proposed for CsPbI2Br PSCs featuring low energy loss. Nonselective trap reduction and selective halogen vacancy passivation are performed using 2,2'-(ethylenedioxy)diethylamine and phenylbutylammonium iodide for the bottom and top contacts, respectively. Because of all-around suppressed charge recombination, balanced charge extraction and suppressed hysteresis are realized. The champion PSC achieves an open-circuit voltage of 1.30 eV, a fill factor of 80.2%, and a power conversion efficiency of 16.6% that is 28.6% higher than that of the reference device. Moreover, the thermostability of PSCs is simultaneously enhanced because of the limited defect-assisted degradation.The magnetic hysteresis property during the spin transition of spin-crossover (SCO) materials holds great promise for their applications in spin electronics, information storage, thermochromic, and nanophotonic devices. Existing studies often measured the averaged property of a bulk sample consisting of lots of individuals. When considering the significant heterogeneity among different individuals and the inevitable interparticle interactions, ensemble measurement not only blurred the structure-property relationship but also compromised the intrinsic hysteresis property and cyclability. Herein, we employed a recently developed surface plasmon resonance microscopy (SPRM) method to measure the thermal hysteresis curve of single isolated SCO nanoparticles. The thermal-induced spin transition was found to alter the optical contrast of single SCO nanoparticles, which was optically readout using SPRM in a quantitative, nonintrusive, and high-throughput manner. Single nanoparticle measurements revealed an intrinsic transition temperature that was independent of the temperature scan rate and superior stability after over 11 000 cycles of single SCO nanoparticles. Correlations between the hysteresis and the size and morphology of the same individuals further uncovered the significant nanoparticle-to-nanoparticle heterogeneity with implications for the size-property relationship and rational design of SCO materials with improved performance.To benefit from the diverse functionalities of perovskite oxides in silicon-based complementary metal oxide semiconductor (CMOS) technology, integrating oxides into a silicon platform has become one of the major tasks for oxide research. Using the deposition of LaMnO3/SrTiO3 (STO) superlattices (SLs) as a case study, we demonstrate that (001) single oriented oxide SLs can be integrated on Si using various template techniques, including a single-layer buffer of STO prepared by molecular beam epitaxy (MBE) and pulsed laser deposition, a multilayer buffer of Y-stabilized zirconia/CeO2/LaNiO3/STO, and STO-coated two-dimensional nanosheets of Ca2Nb3O10 (CNO) and reduced graphene oxide. The textured SL grown on STO-coated CNO nanosheets shows the highest crystallinity, owing to the small lattice mismatch between CNO and STO as well as less clamping from a Si substrate. The epitaxial SL grown on STO buffer prepared by MBE suffers the largest thermal strain, giving rise to a strongly suppressed saturation magnetization but an enhanced coercive field, as compared to the reference SL grown on an STO single crystal.