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Investigation on the computation of atomic multipole moments with the modified cumulative potential-derived semiempiricalmethod

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Chinese Journal of Chemistry 1997年第6期15卷 481-491页

作者： Xu, LJ Zhu, CB yan, jm Chinese Acad Sci Inst Chem Beijing 100080 Peoples R China

The suitability of calculating atomic multipole moments from AM1 wave functions by cumulative potential-derived method has been investigated. It is shown that this method has a faster convergence of the fitting process and gives a better description of the charge distribution than the original PD method. Atomic charges obtained in this way are of comparable quality with 6-31G* data and the calculated dipole moments are closer to the experimental data than the values computed directly from the AM1 charges. The results demonstrate that the atomic multipole moments higher than monopole moment can be used to supplement the atomic charge to obtain a more accurate description of charge distribution. For the sake of comparison, both the Williams fitting potential surface and the Connolly one are used in the calculation.

关键词： atomic charge atomic multipole moment cumulative fitting AM1

INVESTIGATION　ON　THE　INTERACTION　OF　THE　HALOGEN　ATOMS　WITH　THE　C_（60）　CAGE　IN　THE　HALOGEN－ENCLOSED　COMPLEXES　（HALOGEN＠C_（60））

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Chinese Chemical Letters 1995年第10期6卷 867-870页

作者： Zhu, CB yan, jm Acad Sinica Inst Chem Beijing 100080 Peoples R China

The interaction between C60 cage and the centerhalogen atoms in endoheoral complexes(HalogenC60)(Halogen=Hal=F,ClBr1),including electro-static interaction,dispersive interection and repulsive interaction,have been calculated by molecular molecular mechanics method combined with the results obtained by quantum-chemical EHMO/ASED method The computational results show that the total interaction is attraction which reduces the endohedral comples system except for,and the electro-static interaction plays a decisive role in the three forms of interactions,reaching up more than 90%. For the endohedral complex the resultant non-bonded interaction is *** is a similar variation trend for the total energy variation of system and the total interaction energy of which the order is (F@C_(60))<(cl@C(60))<(I@C(60)).

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Synthesis of dimeric estradiol enzyme model containing imidazolyl and study on its catalytic efficiency in hydrolysis of carboxylates and phosphates

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Chinese Journal of Chemistry 1997年第5期15卷 438-442页

作者： yan, jm Xie, RG Zhao, HM Wu, DX Xia, PF Sichuan Univ Dept Chem Chengdu 610064 Sichuan Peoples R China Sichuan Normal Coll Dept Chem Chengdu 610041 Sichuan Peoples R China

Dimeric estradiol enzyme model (2) was synthesized by etherification of 2,4-bis(N-imidazolylmethyl)-17β-estradiol (1) with 1,3-dibromopropane in the presence of anhydrous K2CO3. Hydrolysis of carboxylates and phosphates catalyzed by the model showed Michaelis-Menten kinetic behavior. Hydrophobic interaction between the model and ester accelerates the hydrolysis markedly, rate enhancement of up to 65 and 285 fold, relative to imidazole, is observed.

关键词： Dimeric estrogen enzyme model compound catalytic hydrolysis carboxylate phos- phate

“Capture-activation-recapture” mechanism-guided design of double-atom catalysts for electrocatalytic nitrogen reduction

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Journal of Energy Chemistry 2024年第9期96卷 437-447页

作者： Cheng He Shiqi yan Wenxue Zhang State Key Laboratory for Mechanical Behavior of Materials School of Materials Science and EngineeringXi’an Jiaotong UniversityXi’an 710049ShaanxiChina School of Materials Science and Engineering Chang’an UniversityXi’an 710064ShaanxiChina

Compared with the traditional industrial nitrogen fixation, electrocatalytic methods, especially those utilizing double-atom catalysts containing nonmetals, can give good consideration to the economy and environmental protection. However, the existing “acceptance-donation” mechanism is only applicable to bimetallic catalysts and nonmetallic double-atom catalysts containing boron atoms. Herein, a novel “capture-activation-recapture” mechanism for metal-nonmetal double-atom catalyst is proposed to solve the problem by adjusting the coordination environments of nonmetallic atoms and utilizing the activation effect of metal atoms on nitrogen. Based on this mechanism, the nitrogen reduction reaction (NRR) activity of 48 structures is calculated by density functional theory calculation, and four candidates are selected as outstanding electrocatalytic nitrogen reduction catalysts: Si-Fe@NG (U_(L) = –0.14 V), Si-Co@NG (U_(L)= –0.15 V), Si-Mo@BP1 (U_(L) = 0 V), and Si-Re@BP1 (U_(L) = –0.02 V). The analyses of electronic properties further confirm “capture-activation-recapture” mechanism and suggest that the difference in valence electron distribution between metal and Si atoms triggers the activation of N≡N bonds. In addition, a machine learning approach is utilized to generate an expression and an intrinsic descriptor that considers the coordination environment to predict the limiting potential. This study offers profound insight into the synergistic mechanism of TM and Si for NRR and guidance in the design of novel double-atom nitrogen fixation catalysts.

关键词： "Capture-activation-recapture"mechanism Double-atom catalyst Nitrogen reduction reaction Density functional theory

Joint alignment and steering to manage interference

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Digital Communications and Networks 2024年第2期10卷 429-438页

作者： Zhao Li Xiujuan Liang Yinghou Liu Jia Liu Zheng yan School of Cyber Engineering Xidian UniversityXi'an710126China Technol.on Commun.Net.Lab. The 54th Research Inst.of China Elec.Technol.Group Corp.Shijiazhuang050081China School of Computer Science and Technology Xidian UniversityXi'an710126China The Department of Communications and Networking(Comnet) Aalto University02150EspooFinland

In wireless communication networks,mobile users in overlapping areas may experience severe interference,therefore,designing effective Interference Management(IM)methods is crucial to improving network ***,when managing multiple disturbances from the same source,it may not be feasible to use existing IM methods such as Interference Alignment(IA)and Interference Steering(IS)*** is because with IA,the aligned interference becomes indistinguishable at its desired Receiver(Rx)under the cost constraint of Degrees-of-Freedom(DoF),while with IS,more transmit power will be consumed in the direct and repeated application of IS to each *** remedy these deficiencies,Interference Alignment Steering(IAS)is proposed by incorporating IA and IS and exploiting their advantages in *** IAS,the interfering Transmitter(Tx)first aligns one interference incurred by the transmission of one data stream to a one-dimensional subspace orthogonal to the desired transmission at the interfered Rx,and then the remaining interferences are treated as a whole and steered to the same subspace as the aligned ***,two improved versions of IAS,i.e.,IAS with Full Adjustment at the Interfering Tx(IAS-FAIT)and Interference Steering and Alignment(ISA),are *** former considers the influence of IA on the interfering user-pair's *** orthogonality between the desired signals at the interfered Rx can be maintained by adjusting the spatial characteristics of all interferences and the aligned interference components,thus ensuring the Spectral Efficiency(SE)of the interfering communication *** ISA,the power cost for IS at the interfered Tx is minimized,hence improving SE performance of the interfered *** the proposed methods are realized at the interfering and interfered Txs cooperatively,the expenses of IM are shared by both *** in-depth simulation results show that joint use of IA and

关键词： Interference Interference management Interference alignment Interference steering Spectral efficiency

Influence of powder oxidation on powder properties and formability in H13 hot-work steels processed by electron beam melting

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Journal of Iron and Steel Research International 2024年第4期31卷 924-932页

作者： Wei Liu yan Wang Li-xiong Han Ying-kang Wei Hui-ping Tang Shi-feng Liu School of Metallurgical Engineering Xi'an University of Architecture and TechnologyXi'an 710055ShaanxiChina School of Engineering Zhejiang University City CollegeHangzhou 310015ZhejiangChina

The oxygen content of metal powder is decisive for the recyclability of *** research on the effect of oxygen content on powder properties and material formability has practical significance for economical production with additive manufacturing while preventing the waste of ***,we deliberately oxidized the powder by baking at high temperature to increase the oxygen content in the powder and gave the calculation method of the oxygen content in the powder oxidation *** majority of oxygen element was found in the oxide particles in the powder and the oxide flm on the powder surface,which did affect the flowability of the *** is worth noting that the increase in the oxygen content does not change the phase of H13 steel,but it can promote the molten pool flow and obtain a smoother *** increase in the oxygen content in the powder is not the decisive factor for the formability and defects of the printed *** is the combined effect of the powder deformation,the increase in the oxygen content,and the impurity pollution after repeated use,which leads to the limitation of repeated utilization of the powder.

关键词： Additive manufacturing Electron beam melting H13 steel powder-Powder oxidation

Tau truncation in the pathogenesis of Alzheimer's disease:a narrative review

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Neural Regeneration Research 2024年第6期19卷 1221-1232页

作者： Dandan Chu Xingyue yang Jing Wang yan Zhou Jin-Hua Gu Jin Miao Feng Wu Fei Liu Key Laboratory of Neuroregeneration of Jiangsu and Ministry of Education NMPA Key Laboratory for Research and Evaluation of Tissue Engineering Technology ProductsCoinnovation Center of NeuroregenerationNantong UniversityNantongJiangsu ProvinceChina Department of Pharmacology School of PharmacyNantong UniversityNantongJiangsu ProvinceChina Department of Biochemistry and Molecular Biology School of MedicineNantong UniversityNantongJiangsu ProvinceChina Department of Clinical Pharmacy Affiliated Maternity and Child Health Care Hospital of Nantong UniversityNantong UniversityNantongJiangsu ProvinceChina Laboratory of Animal Center Nantong UniversityNantongJiangsu ProvinceChina Department of Neurochemistry Inge Grundke-Iqbal Research FloorNew York State Institute for Basic Research in Developmental DisabilitiesStaten IslandNYUSA

Alzheimer's disease is characterized by two major neuropathological hallmarks—the extracellularβ-amyloid plaques and intracellular neurofibrillary tangles consisting of aggregated and hyperphosphorylated Tau *** studies suggest that dysregulation of the microtubuleassociated protein Tau,especially specific proteolysis,could be a driving force for Alzheimer's disease *** physiologically promotes the assembly and stabilization of microtubules,whereas specific truncated fragments are sufficient to induce abnormal hyperphosphorylation and aggregate into toxic oligomers,resulting in them gaining prion-like *** addition,Tau truncations cause extensive impairments to neural and glial cell functions and animal cognition and behavior in a fragment-dependent *** review summarizes over 60 proteolytic cleavage sites and their corresponding truncated fragments,investigates the role of specific truncations in physiological and pathological states of Alzheimer's disease,and summarizes the latest applications of strategies targeting Tau fragments in the diagnosis and treatment of Alzheimer's disease.

关键词： Alzheimer's disease cleavage site diagnosis marker neurofibrillary tangles phosphorylation Tau Tau aggregation therapy truncation

Defective MnO2 functional separator coating as effective polysulfide mediators for lithium–sulfur batteries

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Tungsten 2024年第3期6卷 536-543页

作者： yan-Qi Feng Qiong-Qiong Lu Hui Liu School of Materials & Environment Engineering Chengdu Technological University School of Materials Science and Engineering Shaanxi Key Laboratory of Green Preparation and Functionalization for Inorganic Materials Shaanxi University of Science and Technology Institute of Materials Henan Key Laboratory of Advanced Conductor Materials Henan Academy of Sciences Institute of Materials Chemistry Leibniz Institute for Solid State and Materials Research (IFW) Dresden e.V.

Advanced energy storage systems are in urgent need nowadays due to the rising demand in mobile devices and electric vehicles [1]. Lithium–sulfur（Li–S） batteries are intensively studied due to the high theoretical specific capacity(1675 m Ah·g-1) and energy density(2600 Wh·kg-1), as well as natural abundant and environmentally friendly of sulfur.

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Effect of heat treatment on microstructural evolution,mechanical properties and tribological properties of H13 steel prepared using selective laser melting

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Journal of Iron and Steel Research International 2024年第5期31卷 1246-1259页

作者： Li-xiong Han yan Wang Shi-feng Liu Zhao-hui Zhang Wei Liu Xin yang Dang-shen Ma Jian Zhou Ying-kang Wei College of Metallurgical Engineering Xi’an University of Architecture and TechnologyXi’an710055ShaanxiChina Zhejiang University City College Hangzhou310015ZhejiangChina China Iron and Steel Research Institute Group Co. Ltd.Beijing100081China

H13 tool steel was successfully prepared by selective laser melting(SLM)*** effects of heat treatment on the microstructure,mechanical properties,and tribological properties of SLMed H13 steel were *** heat treatment process involved a solution treatment and a double aging treatment of the deposited H13 tool steel prepared by *** aim is to optimize the microstructure and mechanical properties of SLMed H13 *** to the rapid heating and cooling effects of SLM,carbide precipitation in the deposited H13 steel was not uniform and residual stresses were *** purpose of the solution treatment is to dissolve the solution at a high temperature to eliminate the residual stresses and defects introduced by the SLM-forming *** solution treatment and first aging treatment produced the precipitation of small carbides at the grain boundaries and inside the crystals,which increased the hardness of SLMed H13 *** hardness increased from 538±4.0 HV of the as-deposited sample to 548±5.8 HV of samples after the first aging ***,the ultimate tensile strength and the elongation at break decreased from 1882 MPa and 11.5%in the as-deposited sample to 1697 MPa and 7.9%in those after the first aging treatment,***,the friction coefficient and wear rate in the as-deposited sample decreased from 0.5160 and 2.36×10^(–6)mm^(−3)N^(−1)m^(−1)to 0.4244 and 1.04×10^(–6)mm^(−3)N^(−1)m^(−1),***,the distribution of carbides inside the crystals was not *** second aging treatment adjusted the morphology of carbide precipitation and made it more uniform,but the precipitation of carbides grew and settled at the bottom of the grain *** hardness decreased to 533±6.7 HV compared with that with the first aging treatment,but the ultimate tensile strength and plasticity reached a balance(1807 MPa,14.05%).Accordingly,the friction coefficient and wear rate also showed a stable and decreasin

关键词： Selective laser melting H13 steel Solution aging Double aging Friction and wear Retained austenite