Marcussenbengtsson6846

Because of the toxicity of lead, searching for a lead-free halide perovskite semiconducting material with comparable optical and electronic properties is of great interest. Rare-earth-based halide perovskite represents a promising class of materials for this purpose. In this work, we demonstrate the solution-phase synthesis of single-crystalline CsEuCl3 nanocrystals with a uniform size distribution centered around 15 nm. The CsEuCl3 nanocrystals have photoluminescence emission centered at 435 nm, with a full width at half-maximum of 19 nm. Furthermore, CsEuCl3 nanocrystals can be embedded in a polymer matrix that provides enhanced stability under continuous laser irradiation. Lead-free rare-earth cesium europium halide perovskite nanocrystals represent a promising candidate to replace lead halide perovskites.The vibrational partition function is calculated using the classical method of integration over the whole phase space. The calculations were done for the ground electronic state of a carbon monoxide molecule. The main focus is on temperature in the range 5000-20 000 K, which is common in hypersonic flows of gases and plasmas. The method presented here, because of the exclusion of the noninteracting part of canonical partition function according to the ideas of T.L. Hill, is applicable at temperatures of tens of thousands of Kelvins, where the standard expression for the vibrational partition function fails. At lower temperatures (here 1000-6000 K), the correct quantum results can be obtained with the help of Wigner-Kirkwood expansion. The influence of vibrations on the rotational partition function by bond-length elongation is examined, and the results are compared with the exact ro-vibrational partition function.Developing a rapid sensing platform with effective pesticide degradation capabilities integrated into a single structure and realistic application is an imminent challenge to ensure sustainable agriculture and food safety. Here, we described establishment of a bifunctional nanoscale porphyrinic metal-organic framework (MOF) probe serving as a sensor for detection of trace nitenpyram and as a photocatalyst to facilitate the pesticide degradation. Based on the signal turned "on-off", the strong fluorescence of the probe was quenched by the target, leading to the sensing range from 0.05 to 10.0 μg mL-1 and a detection limit of 0.03 μg mL-1. Given the versatile design by which the porphyrin photosensitizers were isolated subtly in the MOF to avoid self-quenching, the probe was endowed with sustainable and efficient pesticide photodegradation activity with a degradation rate of ∼95% for nitenpyram. Our work represents powerful all-in-one MOF-derived materials jointly for sensing and degrading pesticide residues in agricultural soils and other pesticide-contaminated environments.Enzymatic function and activity of proteases is closely controlled by the pH value. The protonation states of titratable residues in the active site react to changes in the pH value, according to their pKa, and thereby determine the functionality of the enzyme. check details Knowledge of the titration behavior of these residues is crucial for the development of drugs targeting the active site residues. However, experimental pKa data is scarce, since the systems' size and complexity make determination of these pKa values inherently difficult. In this study we use single pH constant pH MD simulations as fast and robust tool to estimate the active site pKa values of a set of aspartic, cysteine and serine proteases. We capture characteristic pKa shifts of the active site residues which dictate the experimentally determined activity profiles of the respective protease family. We find clear differences of active site pKa values within the respective families, which closely match the experimentally determined pH preferences of the respective proteases. These shifts are caused by a distinct network of electrostatic interactions characteristic for each protease family. While we find convincing agreement with experimental data for serine and aspartic proteases, we observe clear deficiencies in the description of the titration behavior of cysteines within the constant pH MD framework and highlight opportunities for improvement. Consequently, with this work, we provide a concise set of active site pKa values of aspartic and serine proteases, which could serve as reference for future theoretical as well as experimental studies.An efficient and straightforward method has been developed for the synthesis of β-benzyl-substituted five-membered heterocyclic carbaldehydes via transient directing group-enabled direct γ-C(sp3)-H arylation of 3-methylheteroarene-2-carbaldehydes. A wide range of 3-methylheteroarene carbaldehydes undergoes coupling with a variety of aryl iodides including less reactive iodo pyridine derivatives to provide a library of highly selective functionalized products in good to excellent yields. Some of these products have been successfully utilized in synthesizing useful synthetic intermediates.The cobalt-catalyzed hydrovinylation reaction and the Alder-ene reaction generate acyclic 1,4-dienes, which were investigated in the selenium dioxide oxidation to afford further functionalized dienes prone for follow-up reactions. The chemoselective allylic oxidation of ester-functionalized 1,4-dienes occurs at the most electron-rich double bond. The steric demand of the electron-rich, alkyl-substituted double bond determines the reaction pathway, whether the double bond transposition toward the conjugated 1,3-diene or the allylic oxidation is faster. As reaction products, 2,4-diene-6-ols or divinyl ketones were obtained.In this study, the effects of white light-emitting diode (LED) and UV-C radiation (with the same intensity) on stilbene biosynthesis and phytochemicals accumulation of peanut sprouts were investigated. Results showed that white light radiation promoted the growth of peanut sprouts while UV-C radiation had the opposite effect. Contents of total phenolics, total flavonoids, and phytochemicals significantly increased in peanut sprouts treated by white light or UV-C radiation. Besides, light radiation significantly induced stilbene accumulation by upregulating the expression of genes and enzymes in stilbene biosynthesis-related pathway, and UV-C was more effective to promote stilbene accumulation. Compared with piceid and piceatannol, resveratrol showed the highest accumulation in peanut sprouts treated by light radiation. In summary, white light or UV-C radiation could be used as a method to promote stilbene biosynthesis and phytochemicals accumulation in peanut sprouts and UV-C was more effective.