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排序方式: 共有4102条查询结果,搜索用时 15 毫秒
1.
Ben Jadi S. El Guerraf A. Bazzaoui E.A. Wang R. Martins J.I. Bazzaoui M. 《Journal of Solid State Electrochemistry》2019,23(8):2423-2433
Journal of Solid State Electrochemistry - Due to their distinctive chemical, electronic, and environmental properties, polypyrrole is used as a blocking barrier for methanol leakage in direct... 相似文献
2.
Marwa Chaabene Soumaya Agren Abdul‐Rahman Allouche Mohamed Lahcinie Rafik Ben Chabane Mohamed Hassen V. Baouab 《应用有机金属化学》2019,33(11)
The novel compounds (E)‐2‐(((4‐hydroxyphenyl)imino)methyl)phenol, Tetraphenyl (hydroxyl) imidazole and their corresponding Boron difluoride complexes were synthesized and characterized by spectroscopic techniques. Density functional theory calculations at B3LYP‐D3/6–311++G (d, p) level of theory were performed for the geometric parameters. The MEP surface studies were used to understand the behavior of molecules in terms of charge transfer and to determine how these molecules interact. We used the GIAO and the B3LYP‐D3 with a 6–311++ G (d, p) basis set to simulate the (1H‐NMR and 19F‐NMR) and the IR spectra, respectively. The corresponding calculated results are in good agreement with the experimental data. The stability of the molecule arising from hyperconjugation interaction and charge delocalization were analyzed using NBO analysis. FMOs revealed the occurrence of charge transfer within the molecule. The complexation using BF3.Et2O was also found to have remarkable effects on the electrochemical properties of the studied molecules, where (b) and (d) present lower chemical stability, higher reactivity and higher polarizability than (a) and (c), respectively. Moreover, the energy gap of (a) and (c) decreased after complexation using BF3.Et2O, indicating the reliability of the electrochemical evaluation of LUMO and HOMO energy levels. These values are the factors explaining the possible charge transfer interaction within the molecule. The absorption and emission spectra of the model compound were also simulated and compared to experimental observations in the DMF solvent. The results of DFT calculations supported the structural and spectroscopic data and confirmed the structure modification of frontier molecular orbitals for BF2 complexes as well as tunable potentials and energy levels. 相似文献
3.
Analysis Mathematica - We introduce and study the k-Hankel Gabor transform. We investigate the localization operators for this transform. In particular, we study their trace class properties and we... 相似文献
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5.
Ying Yu Hao Xing Zhicong Zhou Junkai Liu Herman H-YSung Ian D.Williams Jonathan E.Halpert Zheng Zhao Ben Zhong Tang 《中国科学:化学(英文版)》2022,65(1):135-144
Molecular interactions are crucial in diverse fields of protein folding,material science,nanotechnology,and life origins.Although mounting experimental research controls luminescent behavior by adjusting molecular interactions in light-emitting materials,it remains elusive to correlate microscopic molecular interactions with macroscopic luminescent behavior directly.Here,we synthesized three red luminogens with subtle structural variation and investigated the influence of molecular interactions on their luminescent behavior in solution and aggregate states.Our results indicate that strongπ-πand D-A interactions in both dilute solution(between luminogen and solvent molecules)and aggregate(between luminogens)states cause the redshift in emission,while weak interactions(e.g.,Van der Waals,C–H…π,and C–H…F interactions)enhance the quantum yield.This work provides a thoughtful investigation into the complicated influence of various molecular interactions on luminescent behavior. 相似文献
6.
Journal of Solid State Electrochemistry - Transparent thin films of pure ZnO, Ca-doped ZnO (CZO), and Ga-doped ZnO (GZO) were deposited on glass by RF magnetron sputtering. The influence of calcium... 相似文献
7.
We consider the problem of estimating a large rank-one tensor u ⊗k ∈ (ℝn)⊗k , k ≥ 3 , in Gaussian noise. Earlier work characterized a critical signal-to-noise ratio λ Bayes = O(1) above which an ideal estimator achieves strictly positive correlation with the unknown vector of interest. Remarkably, no polynomial-time algorithm is known that achieved this goal unless λ ≥ Cn(k − 2)/4 , and even powerful semidefinite programming relaxations appear to fail for 1 ≪ λ ≪ n(k − 2)/4 . In order to elucidate this behavior, we consider the maximum likelihood estimator, which requires maximizing a degree-k homogeneous polynomial over the unit sphere in n dimensions. We compute the expected number of critical points and local maxima of this objective function and show that it is exponential in the dimensions n , and give exact formulas for the exponential growth rate. We show that (for λ larger than a constant) critical points are either very close to the unknown vector u or are confined in a band of width Θ(λ−1/(k − 1)) around the maximum circle that is orthogonal to u . For local maxima, this band shrinks to be of size Θ(λ−1/(k − 2)) . These “uninformative” local maxima are likely to cause the failure of optimization algorithms. © 2019 Wiley Periodicals, Inc. 相似文献
8.
尾迹与势流的相互作用对压气机叶片表面的压力波动强度和出口的轴向速度分布及波动会产生很大影响。针对两级跨声速轴流压气机,采用数值方法研究两排转子叶片周向相对位置不同情况下,叶片表面压力波动抵消区域位置发生的变化。研究结果表明:转子叶片周向位置的变化会对静子叶片尾迹形态产生影响,会导致叶片表面压力波动抵消区域发生变化。伴随转子叶片周向相对位置的变化,存在上游转子叶片尾迹减缓下游静子叶片尾迹衰减的现象,从而改变了叶片排之间的相互干涉强度,并使叶片表面压力波动强度发生变化。 相似文献
9.
Claudia Poloni Marc C. A. Stuart Pieter van der Meulen Wiktor Szymanski Ben L. Feringa 《Chemical science》2015,6(12):7311-7318
The external photocontrol over peptide folding, by the incorporation of molecular photoswitches into their structure, provides a powerful tool to study biological processes. However, it is limited so far to switches that exhibit only a rather limited geometrical change upon photoisomerization and that show thermal instability of the photoisomer. Here we describe the use of an overcrowded alkene photoswitch to control a model β-hairpin peptide. This photoresponsive unit undergoes a large conformational change and has two thermally stable isomers which has major influence on the secondary structure and the aggregation of the peptide, permitting the phototriggered formation of amyloid-like fibrils. 相似文献
10.