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Structural Chemistry - In the current study, the energetics of fractionally (and indeed arbitrary non-integer) charged species is explicitly discussed for the enhanced understanding of aromaticity... 相似文献
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Kiran Ramesh Kenneth Granlund Michael V. Ol Ashok Gopalarathnam Jack R. Edwards 《Theoretical and Computational Fluid Dynamics》2018,32(2):109-136
A leading-edge suction parameter (LESP) that is derived from potential flow theory as a measure of suction at the airfoil leading edge is used to study initiation of leading-edge vortex (LEV) formation in this article. The LESP hypothesis is presented, which states that LEV formation in unsteady flows for specified airfoil shape and Reynolds number occurs at a critical constant value of LESP, regardless of motion kinematics. This hypothesis is tested and validated against a large set of data from CFD and experimental studies of flows with LEV formation. The hypothesis is seen to hold except in cases with slow-rate kinematics which evince significant trailing-edge separation (which refers here to separation leading to reversed flow on the aft portion of the upper surface), thereby establishing the envelope of validity. The implication is that the critical LESP value for an airfoil–Reynolds number combination may be calibrated using CFD or experiment for just one motion and then employed to predict LEV initiation for any other (fast-rate) motion. It is also shown that the LESP concept may be used in an inverse mode to generate motion kinematics that would either prevent LEV formation or trigger the same as per aerodynamic requirements. 相似文献
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Tong Su Yafei Wang Yi Liu William G. Branton Eugene Asahchop Christopher Power Bei Jiang Linglong Kong Niansheng Tang 《Entropy (Basel, Switzerland)》2020,22(11)
Distance weighted discrimination (DWD) is an appealing classification method that is capable of overcoming data piling problems in high-dimensional settings. Especially when various sparsity structures are assumed in these settings, variable selection in multicategory classification poses great challenges. In this paper, we propose a multicategory generalized DWD (MgDWD) method that maintains intrinsic variable group structures during selection using a sparse group lasso penalty. Theoretically, we derive minimizer uniqueness for the penalized MgDWD loss function and consistency properties for the proposed classifier. We further develop an efficient algorithm based on the proximal operator to solve the optimization problem. The performance of MgDWD is evaluated using finite sample simulations and miRNA data from an HIV study. 相似文献
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Panpan Li Quanbin Liang Eugene Yau-Hin Hong Chin-Yiu Chan Yat-Hin Cheng Ming-Yi Leung Mei-Yee Chan Kam-Hung Low Hongbin Wu Vivian Wing-Wah Yam 《Chemical science》2020,11(42):11601
A class of acceptor–donor–acceptor chromophoric small-molecule non-fullerene acceptors, 1–4, with difluoroboron(iii) β-diketonate (BF2bdk) as the electron-accepting moiety has been developed. Through the variation of the central donor unit and the modification on the peripheral substituents of the terminal BF2bdk acceptor unit, their photophysical and electrochemical properties have been systematically studied. Taking advantage of their low-lying lowest unoccupied molecular orbital energy levels (from −3.65 to −3.72 eV) and relatively high electron mobility (7.49 × 10−4 cm2 V−1 s−1), these BF2bdk-based compounds have been employed as non-fullerene acceptors in organic solar cells with maximum power conversion efficiencies of up to 4.31%. Moreover, bistable resistive memory characteristics with charge-trapping mechanisms have been demonstrated in these BF2bdk-based compounds. This work not only demonstrates for the first time the use of a boron(iii) β-diketonate unit in constructing non-fullerene acceptors, but also provides more insights into designing organic materials with multi-functional properties.Boron(iii) β-diketonates have been demonstrated to serve as multi-functional materials in NFA-based OPVs and organic resistive memories. 相似文献
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Prof. Margaret A. Brimble Dr. Pat J. Edwards Dr. Paul W. R. Harris Dr. Gillian E. Norris Dr. Mark L. Patchett Tom H. Wright Dr. Sung‐Hyun Yang Dr. Sarah E. Carley 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(9):3556-3561
The first total synthesis of glycocin F, a uniquely diglycosylated antimicrobial peptide bearing a rare S‐linked N‐acetylglucosamine (GlcNAc) moiety in addition to an O‐linked GlcNAc, has been accomplished using a native chemical ligation strategy. The synthetic and naturally occurring peptides were compared by HPLC, mass spectrometry, NMR and CD spectroscopy, and their stability towards chymotrypsin digestion and antimicrobial activity were measured. This is the first comprehensive structural and functional comparison of a naturally occurring glycocin with an active synthetic analogue. 相似文献
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