Notes

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The potentials are fitted to a large training set containing DFT values of cluster energies and atomic forces, and the DFT results are used as benchmark data to assess the performance of Gupta and Coulomb-corrected-Gupta EP models. Quite surprisingly, the charge-transfer correction is found to represent only 6% of the nanoalloy binding energies, yet this quantitatively small correction has a sizable beneficial effect on the predicted relative energies of homotops. Zn-Mg bulk alloys are used as the sacrificial material in corrosion-protective coatings, and the long-term goal of our research is to disclose whether those corrosion-protected capabilities are enhanced at the nanoscale.A practical visible-light-induced aerobic oxidative dehydrogenative coupling reaction of glycine derivatives with olefins has been developed to efficiently synthesize quinoline-2-carboxylates. This metal-free process proceeds smoothly under mild conditions and exhibits good tolerance of functional groups. Given the low cost of the catalyst and feedstock materials, the mild reaction conditions and the absence of hazardous byproducts, this protocol should find broad applications in the synthesis of quinoline-2-carboxylate derivatives.We present an atomistic theoretical analysis of the electronic and excitonic properties of ultrathin, monolayer thick wurtzite (In,Ga)N embedded in GaN. Our microscopic investigation reveals that (i) alloy fluctuations within the monolayer lead to carrier localization effects that dominate the electronic and optical properties of these ultrathin systems and that (ii) excitonic binding energies in these structures exceed the thermal energy at room temperature, enabling excitonic effects to persist even at elevated temperatures. Our theoretical findings are consistent with, and provide an explanation for, literature experimental observations of (i) broad photoluminescence linewidth and (ii) excitonic effects contributing to the radiative recombination process at elevated temperatures. When accounting for small structural inhomogeneities, such as local thickness fluctuations of one monolayer, "indirect" excitons may be found, with electrons and holes independently localized in different spatial positions. This result also provides further arguments for experimentally observed effects such as (i) non-exponential decay curves in time dependent photoluminescence spectra and (ii) the "S"-shape temperature dependence of the photoluminescence peak energies. Overall, our results provide fundamental understanding, on an atomistic level, of the electronic and optical properties of ultrathin, quasi 2D (In,Ga)N monolayers embedded in GaN, and offer guidance for the tailoring of their properties for potential future device applications.Synthesis and bonding aspects of mononuclear bis-amidinate indium(iii) monohalides L2InX (1-3), where L = PhC(NtBu)2; X is F (1), Br (2) or I (3) and β-diketiminate (NacNac) stabilized In(ii) dimer (MesNacNac)2In2Br2 (4) with In-In bond are reported along with the single-crystal X-ray structures of 2-4.The overexposure of the skin to ultraviolet (UV) radiation may lead to oxidative stress, resulting in severe damage. The prevention of skin injuries through the topical application of natural compounds rich in antioxidants, such as propolis extracts, has shown promising results. In Brazil, the "red propolis" extract has stood out due to its complex constitution, based mainly on polyprenylated benzophenones (BZP). However, although the use of red propolis extracts has been shown to be encouraging, their addition in topical formulations is limited by the low solubility of BZP. For this reason, this study aimed to develop topical nanoemulgels containing Brazilian red propolis (BRP) extract to increase the potential of topical application, and the evaluation of skin protection against UVA/UVB radiation damage by means of protein carbonylation, protein thiol content and TBARS assays. The nanoemulgels were obtained by adding gelling polymer to nanoemulsions that were previously prepared by spontaneous emulsificatiorenylated BZP. selleck Altogether, the outcomes of this study suggest that nanoemulgels have suitable characteristics for topical application, and may be an alternative for the prevention of oxidative skin damage caused by UVA/UVB radiation.The application of yeast extract (YE) in foods has widely evolved in recent decades. Generally, YE is added to foods because of its characteristic meaty and savory flavor notes. The composition of YE has made it an important ingredient for the production of meat-like flavors. This study focuses on the simulation of beef-like odorants from yeast extract through the Maillard reaction. Additionally, an optimization process was conducted via the central composite design (CCD) to optimize the Maillard reaction conditions. Glutathione-enriched yeast extract (GSH-YE) was utilized as the precursor with the partial addition of cysteine and ribose to form beef-like aroma compounds. The key odorants generated through the Maillard reaction were characterized via HS-SPME-GCMS and the contents of the Maillard precursors were analyzed via HPLC. The optimized conditions produced numerous pyrazines, furans, thiazoles, and sulfur- and nitrogen-containing compounds responsible for mimicking beef-like aromas. 2,5-Dimethyl-furan, 2,5-dimethyl-pyrazine, thiazole, 2-methyl-3-furanthiol, dimethyl trisulfide, 3,5-diethyl-2-methyl-pyrazine, 3,3'-dithiobis[2-methyl-furan] and 2-methyl-3-(methylthio) furan were the predominant odorants generated through the Maillard reaction. Moreover, the individual effect of initial pH and thermal temperature showed dramatic changes in the overall volatile profile. The content of cysteine and other amino acids decreased rapidly at higher thermal temperatures. The amount of larger peptides (1500-5000 Da) decreased at a thermal temperature of 160 °C, while the contents of smaller peptides ( less then 500) increased. Thus, the sensory and instrumental data validate the potential application of GSH-YE in generating beef-like odorants, and furthermore, these outcomes can aid future pragmatic studies for further insight into beef flavor chemistry.
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