Notes

[Analysis associated with spectrum-activity romantic relationship among antioxidising parts of Lycii Fructus employing about three different chemometrics methods].
Continued collection of mechanistic evidence will help evaluate the effect of natural and artificial weathering, and biochar modification on the long-term TM immobilization capacity of biochar with respect to feedstock and synthesis conditions in contaminated soils.For particles confined to two dimensions, any curvature of the surface affects the structural, kinetic and thermodynamic properties of the system. If the curvature is non-uniform, an even richer range of behaviours can emerge. Using a combination of bespoke Monte Carlo, molecular dynamics and basin-hopping methods, we show that the stable states of attractive colloids confined to non-uniformly curved surfaces are distinguished not only by the phase of matter but also by their location on the surface. Consequently, the transitions between these states involve cooperative migration of the entire colloidal assembly. We demonstrate these phenomena on toroidal and sinusoidal surfaces for model colloids with different ranges of interactions as described by the Morse potential. In all cases, the behaviour can be rationalised in terms of three universal considerations cluster perimeter, stress, and the packing of next-nearest neighbours.Unraveling the correlations between the geometry, the relative energy and the electronic structure of metal oxide nanostructures is crucial for a better control of their size, shape and properties. In this work, we investigated these correlations for stoichiometric thorium dioxide clusters ranging from ThO2 to Th8O16 using a chemically-driven geometry search algorithm in combination with state-of-the-art first principles calculations. This strategy allows us to homogeneously screen the potential energy surface of actinide oxide clusters for the first time. It is found that the presence of peroxo and superoxo groups tends to increase the total energy of the system by at least 3.5 eV and 7 eV, respectively. find more For the larger clusters, the presence of terminal oxygen atoms increases the energy by about 0.5 eV. Regarding the electronic structure, it is found that the HOMO-LUMO gap is larger in systems containing only bridging oxygen atoms (∼2-3.5 eV) than for systems containing oxo groups (∼1-3 eV), peroxo groups (∼0-2 eV), and superoxo groups (∼0-1 eV). Furthermore, while the LUMO is always dominated by thorium orbitals, the composition of the HOMO changes in the presence or the absence of oxo, peroxo and/or superoxo groups in the presence of peroxo groups, it is dominated by thorium orbitals, in all other cases, it is dominated by oxygen orbitals, and is rather localized in the presence of terminal oxo or superoxo groups. These correlations are of great interest for synthesizing clusters with tailored properties, especially for applications in the field of nuclear energy and heterogeneous catalysis.We report an efficient and atom-economical method of C-3 functionalization of quinoxalin-2(1H)-ones with 4-hydroxycoumarins, 4-hydroxy-6-methyl-2-pyrone, and 2-hydroxy-1,4-naphthoquinone via the free radical cross-coupling pathway under metal-free conditions. tert-Butylhydroperoxide (TBHP) smoothly promotes the reaction furnishing the cross-dehydrogenative coupling (CDC) products in very good to excellent yields. The protocol neither uses any toxic reagents nor metal catalysts to carry out the reaction, and all the products have been obtained without column chromatography purification. Different radical trapping experiments with 2,2,6,6-tetramethylpiperidine-1-oxyl, butylated hydroxytoluene, and diphenyl ethylene confirm the involvement of radicals.C-H activation of light alkanes is one of the most important reactions for a plethora of applications but requires catalysts to operate at feasible conditions. MXenes, a new group of two-dimensional materials, have shown great promise as heterogeneous catalysts for several applications. However, the catalytic activity of MXenes depends on the type and distribution of termination groups. Theoretically, it is desired to search for a relation between the catalytic activity and the termination configuration by employing a simple descriptor in order to avoid tedious activation energy calculations. Here, we show that MXenes are promising for splitting C-H bonds of light alkanes. Furthermore, we present how a quantitative descriptor - the hydrogen affinity - can be used to characterize the termination configuration of Ti2CTz (T = O, OH) MXenes, as well as the catalytic activity towards dehydrogenation reactions, using propane as model system. First-principles calculations reveal that the hydrogen affinity can be considered as an intrinsic property of O and OH terminated Ti2C MXenes, in which the mean hydrogen affinity for the terminated Ti2C MXenes is linearly correlated to the statistical average of their OH fraction. In addition, the C-H activation energies exhibit a strong scaling relationship to the hydrogen affinity. This quantity can therefore yield quick predictions of catalytic activity of terminated Ti2C MXenes towards C-H activations, and even predict their chemical selectivity toward scissoring different C-H bonds. We believe that the hydrogen affinity will accelerate the discovery of further applications of the broad family of MXenes in heterogeneous catalysis.Reactive oxidative species (ROS) are the primary mediator of angiogenesis by upregulating the expression of vascular endothelial growth factor (VEGF) in the development of wet age-related macular degeneration (AMD). However, the current treatment of AMD currently relies on monthly intravitreal injection of anti-angiogenic therapeutics to inhibit new choroidal angiogenesis. However, repeated injections have been associated with side-effects, are costly, and may lower patient compliance. Moreover, the intraocular oxidative stress-dependent angiogenesis is not alleviated by current treatments, which limits the overall efficacy of the treatment strategy. Recently, nanoparticle-based devices present potential in sustained delivery of angiogenesis inhibitors and excellent capability of scavenging reactive oxygen species (ROS). Nevertheless, limited efforts have been dedicated to the treatment of oxidative stress-related diseases via a combined anti-angiogenesis and anti-oxidization pathway. For this purpose, we developed anti-angiogenetic protein-loaded polydopamine (PDA) nanoparticles for the enhanced treatment of AMD.
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