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Naphthalene-Pillared Benzene Triimide Cage: An Efficient Receptor for Polyhedral Anions and a General Tool for Probing Theoretically-Existing Anion-π Binding Motifs

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CCS Chemistry 2022年第8期4卷 2806-2815页

作者： De-Hui Tuo yu-fei ao Qi-Qiang Wang De-Xian Wang Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of Molecular Recognition and FunctionInstitute of ChemistryChinese Academy of SciencesBeijing 100190 University of Chinese Academy of Sciences Beijing 100049

A triangular prism cage 2 with benzene triimide(BTI)as the base and 2,7-naphthalene dimethylene as the supporting pillars was designed and synthesized *** two parallel BTI planes constitute a cavity of 7.58Åwhich allo... 详细信息

关键词： benzene triimide molecular cage anion-πinteractions anion binding polyhedral anions cooperativity

π-Pimer,π-Dimer,π-Trimer,and 1Dπ-Stacks in a Series of Benzene Triimide Radical Anions:Substituent-Modulated π Interactions and Physical Properties in Crystalline State

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CCS Chemistry 2023年第6期5卷 1343-1352页

作者： De-Hui Tuo Shuxuan Tang Pengfei Jin Jikun Li Xinping Wang Chuang Zhang yu-fei ao Qi-Qiang Wang De-Xian Wang BeijingNational Laboratory for Molecular Sciences CASKey Laboratory of MolecularRecognition andFunctionInstitute of ChemistryChinese Academy of SciencesBeijing 100190 University of Chinese Academy of Sciences Beijing 100049 State Key Laboratory of Coordination Chemistry School of Chemistry and Chemical EngineeringCollaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210023 Beijing National Laboratory for Molecular Sciences Key Laboratory of PhotochemistryInstitute of ChemistryChinese Academy of SciencesBeijing 100190

We herein present the efficient syntheses,crystal structures,and physical properties of a series of novel benzene triimide(BTI)radical anions,emphasizing the relationship between molecular structure with spin–spin intermolecular interactions and physical properties in the crystalline *** radical crystals were preparedby reducingvarious substitutedBTIs(1)with cobaltocene(CoCp2),followed by sequential crystallization *** isolable radical species,that is,neutral molecule-radical anion pair(2)and monoradical species(3),were obtained from BTIs bearing small substituents(ethyl and propyl),while for those bearing larger substituents(butyl,hexyl,and benzyl)sole monoradicals(3)were *** radical species showed diverse intermolecular stackings in the crystalline state referred to asπ-pimer,π-dimer,alternatingπ-trimer,and one-dimensional(1D)slippedπ-stacks depending on the length and size of the *** spin–spin interactions arising from the substituent-tuned radical packings were demonstrated by electron spin resonance(ESR)*** structure–property relationshipwas studied in terms of magnetism and *** radicalπ-pimers andπ-stacks with effective charge transport exhibited paramagnetic property and conductivity feasibly at room temperature,whileπ-dimers andπ-trimers featuring thermally populated spin-triplet stateswere antiferromagnetic and nonconductive due to their strong radical–radical pairing effect.

关键词： radical pimer radical dimer anion radical benzene triimide π-πstacking

Breakthrough in Li-mediated continuous electrosynthesis of ammonia

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Science China Chemistry 2024年第10期67卷 3191-3192页

作者： fei Zhan Chang yu State Key Laboratory of Chemical Resource Engineering College of Chemical EngineeringBeijing University of Chemical Technology State Key Laboratory of Fine Chemicals Liaoning Key Lab for Energy Materials and Chemical EngineeringSchool of Chemical EngineeringDalian University of Technology

Ammonia（NH3） ranks among the manufactured chemicals,with an annual production surpassing 182 million tons [1],which is an indispensable raw material for fertilizer industry and has been recognized as a promising car...

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Partial Linear Model Averaging Prediction for Longitudinal Data

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Journal of Systems Science & Complexity 2024年第2期37卷 863-885页

作者： LI Na fei yu ZHANG Xinyu Faculty of Science Kunming University of Science and TechnologyKunming 650500China School of Statistics and Mathematics Yunnan University of Finance and EconomicsKunming 650221China Academy of Mathematics and Systems Science Chinese Academy of SciencesBeijing 100190China

Prediction plays an important role in data *** averaging method generally provides better prediction than using any of its *** though model averaging has been extensively investigated under independent errors,few authors have considered model averaging for semiparametric models with correlated *** this paper,the authors offer an optimal model averaging method to improve the prediction in partially linear model for longitudinal *** model averaging weights are obtained by minimizing criterion,which is an unbiased estimator of the expected in-sample squared error loss plus a *** properties,including asymptotic optimality and consistency of averaging weights,are established under two scenarios:(i)All candidate models are misspecified;(ii)Correct models are available in the candidate *** studies and an empirical example show that the promise of the proposed procedure over other competitive methods.

关键词： Asymptotic optimality longitudinal data model averaging estimator partially linear model prediction

Macrocycle-Enabled Counteranion Trapping for Improved Catalytic Efficiency

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Macrocycle-Enabled Counteranion Trapping for Improved Cataly...

Parallel Light Fields: A Perspective and A Framework

全国第十九届大环化学暨第十一届超分子化学学术讨论会

作者：宁锐 yu-fei ao De-Xian Wang Qi-Qiang Wang CAS Key Laboratory of Molecular Recognition and Function Institute of Chemistry Chinese Academy of Sciences

＜正＞Phase transfer catalysis by bringing the insoluble alkali metal salts across the phase interface to yield activated anions with increased nucleophilicity have been widely ***, the complementary strategy, applying a macrocyclic anion receptor to trap a counteranion to tune the cation-directed catalysis process, as far as we know remains *** by this strategy,

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IEEE/CAA Journal of Automatica Sinica 2024年第2期11卷 542-544页

作者： fei-yue Wang yu Shen IEEE State Key Laboratory for Management and Control of Complex Systems Institute of AutomationChinese Academy of SciencesBeijing 100190China School of Artificial Intelligence University of Chinese Academy of ScienceBeijing 100049

Dear Editor,Light fields give relatively complete description of scenes from perspective of angles and positions of rays. At present time, most of the computer vision algorithms take 2D images as input which are simplified expression of light fields with depth information discarded. In theory, computer vision tasks may achieve better performance as long as complete light fields are acquired.

关键词： computer Framework simplified

Reliability analysis of carbon fiber rod-reinforced umbilical cable under tension using an improved sampling method

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Petroleum Science 2024年第4期21卷 2769-2778页

作者： yu Zhang Hong-yu Zhang Ran Xia Si-ao Jiang Fang Wang College of Safety and Ocean Engineering China University of Petroleum China Academy of Aerospace Aerodynamics China Aerospace Science and Technology Group College of Engineering Science and Technology Shanghai Ocean University

The umbilical cable is a vital component of subsea production systems that provide power, chemical agents, control signals et al., and its requirement for reliability is exceedingly high. However, as the umbilical cable is a composite structure comprising multiple functional units, the reliability analysis of such cables involves numerous parameters that can impact calculation efficiency. In this paper, the reliability analysis of a new kind of umbilical cable with carbon fiber rod under tension is analyzed. The global dynamic analytical model is first established to determine the maximum tension load, then the local analytical model of umbilical cable including each unit are constructed by finite element method(FEM). Based on the mechanical analytical model, the reliability of umbilical cable under tension load is studied using response surface method(RSM) and Monte Carlo method. During the calculation process, a new tangent plane sampling method to calculate the response surface function(RSF) is proposed in this paper, which could make sampling points faster come close to the RSF curve, and it is proved that the calculation efficiency increases about 33% comparing with traditional method.

关键词： Umbilical cable Carbon fiber rod Failure analysis Response surface method Reliability

An adaptive machine learning-based optimization method in the aerodynamic analysis of a finite wing under various cruise conditions

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Theoretical & Applied Mechanics Letters 2024年第1期14卷 27-34页

作者： Zilan Zhang yu ao Shaofan Li Grace X.Gu Department of Mechanical Engineering University of CaliforniaBerkeley 94720USA Department of Engineering Peking UniversityBeijing 100871China Department of Civil and Environmental Engineering University of CaliforniaBerkeley 94720USA

Conventional wing aerodynamic optimization processes can be time-consuming and imprecise due to the complexity of versatile flight *** of existing literature has considered two-dimensional infinite airfoil optimization,while three-dimensional finite wing optimizations are subject to limited study because of high computational *** we create an adaptive optimization methodology built upon digitized wing shape deformation and deep learning algorithms,which enable the rapid formulation of finite wing designs for specific aerodynamic performance demands under different cruise *** methodology unfolds in three stages:radial basis function interpolated wing generation,collection of inputs from computational fluid dynamics simulations,and deep neural network that constructs the surrogate model for the optimal wing *** has been demonstrated that the proposed methodology can significantly reduce the computational cost of numerical *** also has the potential to optimize various aerial vehicles undergoing different mission environments,loading conditions,and safety requirements.

关键词： Aerodynamic optimization Computational fluid dynamics Radial basis function Finite wing Deep learning neural network

Reduction of unactivated alkyl chlorides enabled by light-induced single electron transfer

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Science China Chemistry 2024年第2期67卷 471-481页

作者： Lei Dai Zhao-fei Zhang Xiang-yu Chen School of Chemical Sciences University of the Chinese Academy of SciencesBeijing100049China Institute of Chemistry Chinese Academy of SciencesBeijing100190China Binzhou Institute of Technology Weiqiao-UCAS Science and Technology ParkBinzhou256606China

Alkyl chlorides are abundant and easily accessible starting ***,due to the high reduction potentials associated with unactivated alkyl chlorides,achieving their single electron reduction remains a persistent *** challenge has spurred the exploration of efficient activation methods to overcome this *** recent years,photocatalysis has emerged as a mild and potent tool for the single electron reduction of unactivated alkyl chlorides,opening up new possibilities in this *** the rapid advancements in this area,a comprehensive review that provides a conceptual understanding of this emerging field,with a specific focus on reaction design and catalytic mechanisms,would be timely and highly ***,we present an overview of various synthetic techniques for photoinduced single electron reduction of unactivated alkyl ***,we also discuss the limitations of the present methods and future directions that lie ahead in this field.

关键词： photocatalysis unactivated alkyl chlorides single electron transfer radical reactions