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951.
Anke Kuijk Arnout Imhof Margriet H. W. Verkuijlen Thijs H. Besseling Ernst R. H. van Eck Alfons van Blaaderen 《Particle & Particle Systems Characterization》2014,31(6):706-713
In this paper, the characterization and fluorescent labeling of silica rods are reported. These rods are synthesized following a recently reported method. Material properties of the silica rods measured with NMR, elemental analysis, TGA, and porosimetry are compared with those of well‐established Stöber silica spheres. Additionally, silica rods are made suitable for quantitative real‐space studies by confocal microscopy. Several methods of fluorescent labeling to prepare rods with different fluorescent patterning, ranging from uniform fluorescence levels to gradients from one rod‐end to the other, and even patterns of several colors are presented and discussed. 相似文献
952.
Anneli Kruve Riin Rebane Karin Kipper Maarja-Liisa Oldekop Hanno Evard Koit Herodes Pekka Ravio Ivo Leito 《Analytica chimica acta》2015
This is the part II of a tutorial review intending to give an overview of the state of the art of method validation in liquid chromatography mass spectrometry (LC–MS) and discuss specific issues that arise with MS (and MS–MS) detection in LC (as opposed to the “conventional” detectors). The Part II starts with briefly introducing the main quantitation methods and then addresses the performance related to quantification: linearity of signal, sensitivity, precision, trueness, accuracy, stability and measurement uncertainty. The last section is devoted to practical considerations in validation. With every performance characteristic its essence and terminology are addressed, the current status of treating it is reviewed and recommendations are given, how to handle it, specifically in the case of LC–MS methods. 相似文献
953.
Perdew-Burke-Ernzerhof (PBE) and PBE adapted for solids (PBEsol) are exchange-correlation (xc) functionals widely used in density functional theory simulations. Their differences are the exchange, μ, and correlation, β, coefficients, causing PBEsol to lose the Local Spin Density (LSD) response. Here, the μ/β two-dimensional (2D) accuracy landscape is analyzed between PBE and PBEsol xc functional limits for 27 transition metal (TM) bulks, as well as for 81 TM surfaces. Several properties are analyzed, including the shortest interatomic distances, cohesive energies, and bulk moduli for TM bulks, and surface relaxation degree, surface energies, and work functions for TM surfaces. The exploration, comparing the accuracy degree with respect experimental values, reveals that the found xc minimum, called VV, being a PBE variant, represents an improvement of 5% in mean absolute percentage error terms, whereas this improvement reaches ~11% for VVsol, a xc resulting from the restoration of LSD response in PBEsol, and so regarded as its variant. 相似文献
954.
Yong Gao Dani Zhang Dr. Jingjing Li Prof. Hao Gong Dr. Cheng Jiang Dr. Hairong Xue Prof. Xianli Huang Prof. Tao Wang Prof. Jianping He 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(71):e202202410
Electrocatalysis is the most promising strategy to generate clean energy H2, and the development of catalysts with excellent hydrogen evolution reaction (HER) performance at high current density that can resist strong alkaline and acidic electrolyte environment is of great significance for practical industrial application. Therefore, a P doped MoS2@Ni3S2 nanorods array (named P-NiMoS) was successfully synthesized through successive sulfuration and phosphorization. P-NiMoS presents a core/shell structure with a heterojunction between MoS2 (shell) and Ni3S2 (core). Furthermore, the doping of P modulates the electronic structure of the P-NiMoS; the electrons transfer from the t2g orbital of Ni element to the eg empty orbital of Mo element through the Ni−S−Mo bond at the Ni3S2 and MoS2 heterojunction, facilitating the hydrogen evolution reaction. As a result, P-NiMoS exhibits excellent HER activity; the overpotential is 290 mV at high current density of 250 mA cm−2 in alkaline electrolyte, which is close to Pt/C (282 mV@250 mA cm−2), and P-NiMoS can stably evolve hydrogen for 48 h. 相似文献
955.
《Communications in Nonlinear Science & Numerical Simulation》2014,19(10):3611-3616
Stochastic resonance (SR) is a counterintuitive phenomenon, observed in a wide variety of nonlinear systems, for which the addition of noise of opportune magnitude can improve signal detection. Tuning the noise for maximizing the SR effect is important both for artificial and biological systems. In the case of artificial systems, full exploitation of the SR effect opens the possibility of measuring otherwise unmeasurable signals. In biology, identification of possible SR maximization mechanisms is of great interest for explaining the low-energy high-sensitivity perception capabilities often observed in animals. SR maximization approaches presented in literature use knowledge on the input signal (or stimulus, in the case of living beings), and maximize the mutual information between the input and the output signal. The input signal, however, is unknown in many practical settings. To cope with this problem, this paper introduces an approximation of the input–output mutual information based on the spurious correlation among a set of redundant units. A proof of the approximation, as well as numerical examples of its application are given. 相似文献
956.
957.
对2017年版普通高中化学课程标准中化学学科的本质及价值、化学学科核心素养的内涵及结构、化学课程内容体系和“素养为本”化学课堂教学的设计等重大变化进行了解析。 相似文献
958.
Gelsemium elegans is a commonly used herb to treat different kinds of diseases. However, the indole alkaloid present in the plant might cause serious side effects. In this research, the infrared spectroscopic identification approach including Fourier transform infrared spectroscopy (FT-IR), Second derivative infrared spectra (SD-IR) and two-dimensional correlation infrared spectra (2D-IR) was used to develop a simple and rapid method to discriminate the stem, leaf and root of the Gelsemium elegans plant. This is because the stem, leaf and root contained different amount of indole alkaloid that contributed to the toxicity. Through this study, all the three parts were successfully identified and discriminated through the infrared spectroscopic identification method. The identification approach was also validated by comparing the samples of the mixture of both stem and root (SR) to the stem and root, respectively and also by comparing different plants with Gelsemium elegans plant. Besides that, all the samples of different parts of the Gelsemium elegans were analyzed with the Principal Component Analysis (PCA) and Soft Independent Modelling of Class Analogy (SIMCA) pattern recognition technique to test and verify the experimental results. The SIMCA model was validated by comparing 70 standard herbs to the model. From the results, macroscopic IR fingerprint method and the classification analysis successfully discriminate not only between Gelsemium elegans samples and standard herbs but also successfully distinguished the three different parts of Gelsemium elegans plant. 相似文献
959.
Enisa Selimović Andrei V. Komolkin Andrei V. Egorov 《Journal of Coordination Chemistry》2018,71(7):1003-1019
Substitution reactions of [CuCl2(en)] and [CuCl2(terpy)] complexes (where en = 1,2-diaminoethane and terpy = 2,2′:6′,2″-terpyridine) with bio-relevant nucleophiles such as inosine-5′-monophosphate (5′-IMP), guanosine-5′-monophosphate (5′-GMP), L-methionine (L-Met), glutathione (GSH) and DL-aspartic acid (DL-Asp) have been investigated at pH 7.4 in the presence of 0.010 M NaCl. Mechanism of substitution was probed via mole-ratio, kinetic, mass spectroscopic and EPR studies at pH 7.4. In the presence of an excess of chloride, the octahedral complex anion [CuCl4(en)]2? is formed rapidly while equilibrium reaction was observed for [CuCl2(terpy)]. Different order of reactivity of bio-molecules toward Cu(II) complexes was observed. Mass spectrum of [CuCl2(terpy)] in Hepes buffer has shown two new signals at m/z = 477.150 and m/z = 521.00, assigned to [CuCl(terpy)]+-Hepes fragments of coordinated Hepes buffer. These signals also appear in the mass spectra of ligand substitution reactions between [CuCl2(terpy)] and bio-molecules in molar ratio 1:1 and 1:2. According to EPR data, L-Met forms the most stable complex with [CuCl2(en)] among the ligands considered, while [CuCl2(terpy)] complex did not show significant changes in its square-pyramidal geometry in the presence of the buffer or bio-ligands. 相似文献
960.
《International journal of quantum chemistry》2018,118(16)
Internally contracted multireference configuration interaction (icMRCI) calculations of the ground state (X3Σ−), the first excited state (a1Δ) as well as the second excited state (b1Σ+) have been performed for a series of halogenated nitrenes NXs (X = Cl, Br, and I). Accurate spectroscopic constants of these lowest three electronic states of each NX were obtained in this work using MRCI methods with aug‐cc‐pVXZ (X = T, Q, 5) basis sets and complete basis set (CBS) limit. In addition, various corrections, including the Davidson correction, scalar relativistic effect, core‐valence correlation, and spin‐orbit coupling effect, have been studied in calculating spectroscopic constants, especially for heavy‐atom nitrenes. Comparisons have been made with previous computational and experimental results where available. The icMRCI + Q calculations presented in this work provide a comprehensive series of results at a consistent high level of theory for all of the halogenated nitrenes. 相似文献