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Substituent Effects on the Photocatalytic Properties of a Symmetric Covalent Organic Framework

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Chinese Journal of Chemical Physics 2022年第4期35卷 647-654,I0062-I0085,I0150页

作者： Ting-Ting Liu xin-ping wu Xue-Qing Gong Key Laboratory for Advanced Materials and Joint International Research Laboratory for Precision Chemistry and Molecular Engineering Feringa Nobel Prize Scientist Joint Research CenterCentre for Computational Chemistry and Research Institute of Industrial CatalysisSchool of Chemistry and Molecular EngineeringEast China University of Science and TechnologyShanghai 200237China

Symmetric covalent organic framework(COF)photocatalysts generally suffer from inefficient charge separation and short-lived photoexcited *** performing density functional theory(DFT)and time-dependent density functional theory(TDDFT)calculations,we find that partial substitution with one or two substituents(N or NH_(2))in the linkage of the representative symmetric COF(N_(0)-COF)gives rise to the separation of charge carriers in the resulting COFs(i.e.,N_(1)-COF,N_(2)-COF,(NH_(2))1-N_(0)-COF,and(NH_(2))2-N_(0)-COF).Moreover,we also find that the energy levels of the highest occupied crystal orbital(HOCO)and the lowest unoccupied crystal orbital(LUCO)of the N_(0)-COF can shift away from or toward the vacuum level,depending on the electron-withdrawing or electron-donating characters of the ***,we propose that partial substitution with carefully chosen electron-withdrawing or electron-donating substituents in the linkages of symmetric COFs can lead to efficient charge separation as well as appropriate HOCO and LUCO positions of the generated COFs for specific photocatalytic *** proposed rule can be utilized to further boost the photocatalytic performance of many symmetric COFs.

关键词： Covalent organic framework Photocatalysis Electronic structure Charge separation Density functional theory calculation

集成先进出行者信息系统影响的混合配流模型(英文)

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华南理工大学学报（自然科学版） 2001年第1期29卷 26-30页

作者：辛武平徐建闽华南理工大学自动化系广东广州510640

提出了一种混合交通配流模型 ,通过市场渗透引入ATIS对出行者路径选择模式的影响 .该混合模型主要针对ATIS携有者和非ATIS携有者两种类型出行者在给定市场渗透条件下的不同路径选择行为 .本文提出了给定市场渗透条件下的一个凸规划问题 ... 详细信息

提出了一种混合交通配流模型 ,通过市场渗透引入ATIS对出行者路径选择模式的影响 .该混合模型主要针对ATIS携有者和非ATIS携有者两种类型出行者在给定市场渗透条件下的不同路径选择行为 .本文提出了给定市场渗透条件下的一个凸规划问题 ,指出ATIS携有者的出行收益由平均出行时间和平均感知出行时间之差决定 ,解的存在性和唯一性证明同时给出 .

关键词：先进出行者信息系统混合交通配流模型市场渗透凸规划平均出行时间出行收益

Estimation of Chloride Diffusivity in Hydrated Tricalcium Silicate Using a Hydration-Diffusion Integrated Method

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Journal of wuhan University of Technology(Materials Science) 2025年第1期40卷 49-64页

作者： WANG xin SHEN Dejian TAO Sijie LIU Ruixin wu Shengxing College of Civil and Transportation Engineering Hohai UniversityNanjing 210098China

This study aims to develop a chloride diffusion simulation method that considers the hydration microstructure and pore solution properties during the hydration of tricalcium silicate(C3S).The method combines the hydration simulation,thermodynamic calculation,and finite element analysis to examine the effects of pore solution,including effect of electrochemical potential,effect of chemical activity,and effect of mechanical interactions between ions,on the chloride effective diffusion coefficient of hydrated C3S *** results indicate that the effect of electrochemical potential on chloride diffusion becomes stronger with increasing hydration age due to the increase in the content of hydrated calcium silicate;as the hydration age increases,the effect of chemical activity on chloride diffusion weakens when the number of diffusible elements decreases;the effect of mechanical interactions between ions on chloride diffusion decreases with the increase of hydration age.

关键词： tricalcium silicate simulation method chloride diffusion coefficient pore solution

Industrial solid wastes to environmental protection materials for removal of gaseous pollutants:A review

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Green Energy & Environment 2025年第1期10卷 34-83页

作者： Jiacheng Bao xin Sun ping Ning Kai Li Jie Yang Fei Wang Lei Shi Maohong Fan Faculty of Environmental Science and Engineering Kunming University of Science and TechnologyKunming650500China College of Engineering and Physical Sciences and School of Energy ResourcesUniversity of WyomingLaramieWY82071USA College of Engineering Georgia Institute of TechnologyAtlantaGA30332USA

The application of industrial solid wastes as environmentally functional materials for air pollutants control has gained much attention in recent years due to its potential to reduce air pollution in a cost-effective *** this review,we investigate the development of industrialwaste-based functional materials for various gas pollutant removal and consider the relevant reaction mechanism according to different types of industrial solid *** see a recent effort towards achieving high-performance environmental functional materials via chemical or physical modification,in which the active components,pore size,and phase structure can be *** review will discuss the potential of using industrial solid wastes,these modified materials,or synthesized materials from raw waste precursors for the removal of air pollutants,including SO_(2),NO_(x),Hg^(0),H_(2)S,VOCs,and CO_(2).The challenges still need to be addressed to realize this potential and the prospects for future research *** suggestions for future directions include determining the optimal composition of these materials,calculating the real reaction rate and turnover frequency,developing effective treatment methods,and establishing chemical component databases of raw industrial solid waste for catalysts/adsorbent preparation.

关键词： Industrial solid waste Reaction mechanism Modification method Air pollutants

Deep learning identification of novel autophagic protein-protein interactions and experimental validation of Beclin 2-Ubiquilin 1 axis in triple-negative breast cancer

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Oncology Research 2025年第1期33卷 67-81页

作者： XIANG LI WENKE JIN LIFENG wu HUAN WANG xin XIE WEI HUANG BO LIU State Key Laboratory of Southwestern Chinese Medicine Resources School of Pharmacy and College of Medical TechnologyChengdu University of Traditional Chinese MedicineChengdu611137China Department of Biotherapy Cancer Center and State Key Laboratory of BiotherapyWest China HospitalSichuan UniversityChengdu610041China

Background:Triple-negative breast cancer(TNBC),characterized by its lack of traditional hormone receptors and HER2,presents a significant challenge in oncology due to its poor response to conventional *** is an important process for maintaining cellular homeostasis,and there are currently autophagy biomarkers that play an effective role in the clinical treatment of *** contrast to targeting protein activity,intervention with proteinprotein interaction(PPI)can avoid unrelated crosstalk and regulate the autophagy process with minimal interference ***:Here,we employed Naive Bayes,Decision Tree,and k-Nearest Neighbors to elucidate the complex PPI network associated with autophagy in TNBC,aiming to uncover novel therapeutic ***,the candidate proteins interacting with Beclin 2 were initially screened in MDA-MB-231 cells using Beclin 2 as bait protein by immunoprecipitation-mass spectrometry assay,and the interaction relationship was verified by molecular docking and CO-IP experiments after *** formation,cellular immunofluorescence,cell scratch and 3-(4,5-Dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide(MTT)tests were used to predict the clinical therapeutic effects of manipulating candidate ***:By developing three PPI classification models and analyzing over 13,000 datasets,we identified 3733 previously unknown autophagy-related *** network analysis revealed the central role of Beclin 2 in autophagy regulation,uncovering its interactions with 39 newly identified ***,the CO-IP studies identified the substantial interaction between Beclin 2 and Ubiquilin 1,which was anticipated by our model and discovered in immunoprecipitation-mass spectrometry assay ***,in vitro investigations showed that overexpressing Beclin 2 increased Ubiquilin 1,promoted autophagy-dependent cell death,and inhibited proliferation and metastasis in MDA-MB-231 ***:This study not

关键词： Triple-negative breast cancer(TNBC) Autophagy Protein-protein interactions(PPI) Artificial intelligence(AI) Beclin 2 Ubiquilin 1

Grounded-source short offset transient electromagnetic method:Theory and applications in deep mineral exploration

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Science China Earth Sciences 2025年

作者： Guoqiang XUE xin wu Weiying CHEN Nannan ZHOU Key Laboratory of Mineral Resources Institute of Geology and Geophysics Chinese Academy of Sciences College of Earth and Planetary Sciences University of Chinese Academy of Sciences

Abstract The Transient Electromagnetic (TEM) method is a critical geophysical technique for subsurface exploration of metal ore bodies, primarily utilizing either loop or grounded transmitters. The Long Offset Transient Electromagnetic(LOTEM) method employs a grounded-source transmitter, relying on a far-source observation mode and plane wave approximation for detection. However, LOTEM’s far-source configuration weakens signal strength, and the plane wave approximation reduces precision, limiting effective detection depth to approximately 1000 m with a comprehensive error of about 15%. Recently, we have developed the grounded-source Short Offset Transient Electromagnetic (SOTEM) method,achieving greater detection depth and accuracy within the 500–2000 m depth range, a crucial interval for mineral resource exploration. This study explores the theoretical framework, instrumentation, data processing, and field applications of SOTEM. Based on a point charge element model, SOTEM accurately computes surface wave effects in EM field calculations,optimized for near-source observation. High-power, high-resolution, wide-bandwidth exploration equipment and an advanced three-dimensional hybrid inversion technique were also developed to enhance the method’s effectiveness. Application of SOTEM to the deep exploration of the Zhou’an Ni-Cu-PGE deposit in Henan Province yielded high-resolution imaging of conductivity structures to about 2.5 km depth. These results, consistent with existing drill data, delineated mineralized ore bodies from surrounding formations, identified zones of mineralization potential, and suggested extensive resource prospects in the region.

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“One stone, two birds”: Salt template enabling porosity engineering and single metal atom coordinating toward high-performance zinc-ion capacitors

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Journal of Energy Chemistry 2025年第1期100卷 637-645页

作者： Chunliu Zhu Huanyu Liang ping Li Chenglong Qiu Jingyi wu Jingwei Chen Weiqian Tian Yue Zhu Zhi Li Huanlei Wang School of Materials Science and Engineering Ocean University of China Department of Chemical and Materials Engineering University of Alberta

Zinc-ion hybrid capacitors （ZIHCs） have received increasing attention as energy storage devices owing to their low cost,high safety,and environmental ***,their progress has been hampered by low energy and power density,as well as unsatisfactory long-cycle stability,mainly due to the lack of suitable electrode *** this context,we have developed manganese single atoms implanted in nitrogen-doped porous carbon nanosheets （MnSAs/NCNs） using a metal salt template method as cathodes for *** metal salt serves a dual purpose in the synthesis process:It facilitates the uniform dispersion of Mn atoms within the carbon matrix and acts as an activating agent to create the porous *** applied in ZIHCs,the MnSAs/NCNs electrode demonstrates exceptional performance,including a high capacity of 203 m Ah g-1,an energy density of 138 Wh kg-1at 68 W kg-1,and excellent cycle stability with 91%retention over 10,000 *** calculations indicate that the introduced Mn atoms modulate the local charge distribution of carbon materials,thereby improving the electrochemical *** work demonstrates the significant potential of carbon materials with metal atoms in zinc-ion hybrid capacitors,not only in enhancing electrochemical performance but also in providing new insights and methods for developing high-performance energy storage devices.

关键词： Zinc ion hybrid capacitors Cathodes Carbon materials Heteroatoms Single atoms

Resting-state brain network remodeling after different nerve reconstruction surgeries:a functional magnetic resonance imaging study in brachial plexus injury rats

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Neural Regeneration Research 2025年第5期20卷 1495-1504页

作者： Yunting Xiang Xiangxin xing Xuyun Hua Yuwen Zhang xin Xue Jiajia wu Mouxiong Zheng He Wang Jianguang Xu School of Rehabilitation Science Shanghai University of Traditional Chinese MedicineShanghaiChina Engineering Research Center of Traditional Chinese Medicine Intelligent Rehabilitation Ministry of EducationShanghaiChina Department of Rehabilitation Medicine Yueyang Hospital of Integrated Traditional Chinese and Western MedicineShanghai University of Traditional Chinese MedicineShanghaiChina Department of Traumatology and Orthopedics Yueyang Hospital of Integrated Traditional Chinese and Western MedicineShanghai University of Traditional Chinese MedicineShanghaiChina Institute of Science and Technology for Brain-Inspired Intelligence Fudan UniversityShanghaiChina Key Laboratory of Computational Neuroscience and Brain-Inspired Intelligence(Fudan University) Ministry of EducationShanghaiChina Human Phenome Institute Fudan UniversityShanghaiChina

Distinct brain remodeling has been found after different nerve reconstruction strategies,including motor representation of the affected ***,differences among reconstruction strategies at the brain network level have not been *** study aimed to explore intranetwork changes related to altered peripheral neural pathways after different nerve reconstruction surgeries,including nerve repair,endto-end nerve transfer,and end-to-side nerve ***–Dawley rats underwent complete left brachial plexus transection and were divided into four equal groups of eight:no nerve repair,grafted nerve repair,phrenic nerve end-to-end transfer,and end-to-side transfer with a graft sutured to the anterior upper ***-state brain functional magnetic resonance imaging was obtained 7 months after *** independent component analysis algorithm was utilized to identify group-level network components of interest and extract resting-state functional connectivity values of each voxel within the *** in intra-network resting-state functional connectivity were compared among the *** muscle reinnervation was assessed by behavioral observation(elbow flexion)and *** results showed that alterations in the sensorimotor and interoception networks were mostly related to changes in the peripheral neural *** repair was related to enhanced connectivity within the sensorimotor network,while end-to-side nerve transfer might be more beneficial for restoring control over the affected limb by the original motor *** thalamic-cortical pathway was enhanced within the interoception network after nerve repair and end-to-end nerve *** areas related to cognition and emotion were enhanced after end-to-side nerve *** study revealed important brain networks related to different nerve *** networks may be potential targets for enhancing motor recovery.

关键词： brain functional networks end-to-end nerve transfer end-to-side nerve transfer independent component analysis nerve repair peripheral plexus injury resting-state functional connectivity

Highly mass activity electrocatalysts with ultralow Pt loading on carbon black for hydrogen evolution reaction

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International Journal of Minerals,Metallurgy and Materials 2025年第1期32卷 182-190页

作者： Shaorou Ke Yajing Zhao xin Min Yanghong Li Ruiyu Mi Yangai Liu Xiaowen wu Minghao Fang Zhaohui Huang Engineering Research Center of Ministry of Education for Geological Carbon Storage and Low Carbon Utilization of Resources Beijing Key Laboratory of Materials Utilization of Nonmetallic Minerals and Solid WastersNational Laboratory of Mineral MaterialsSchool of Materials Science and TechnologyChina University of Geosciences(Beijing)Beijing 100083China

Pt-based nanocatalysts offer excellent prospects for various ***,the low loading of Pt with excellent performance for efficient and stable nanocatalysts still presents a considerable *** this study,nanocatalysts with ultralow Pt content,excellent performance,and carbon black as support were prepared through in-situ ***~2-nm particles uniformly and stably dispersed on carbon black because of the strong s-p-d orbital hybridizations between carbon black and Pt,which suppressed the agglomeration of Pt *** unique structure is beneficial for the hydrogen evolution *** catalysts exhibited remarkable catalytic activity for hydrogen evolution reaction,exhibiting a potential of 100 mV at 100 mA·cm^(-2),which is comparable to those of commercial Pt/C *** activity(1.61 A/mg)was four times that of a commercial Pt/C catalyst(0.37 A/mg).The ultralow Pt loading(6.84wt%)paves the way for the development of next-generation electrocatalysts.

关键词： hydrogen evolution reaction ultralow platinum in-situ synthesis ultrasound