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Electron–phonon physics from first principles using the EPW code

npj Computational Materials 2023年第1期9卷 707-732页

作者： Hyungjun Lee Samuel Poncé Kyle Bushick Samad Hajinazar Jon Lafuente-Bartolome Joshua Leveillee Chao Lian Jae-Mo Lihm Francesco Macheda Hitoshi Mori Hari Paudyal weng hong sio Sabyasachi Tiwari Marios Zacharias Xiao Zhang Nicola Bonini Emmanouil Kioupakis Elena R.Margine Feliciano Giustino Oden Institute for Computational Engineering and Sciences The University of Texas at AustinAustinTX 78712USA Department of Physics The University of Texas at AustinAustinTX 78712USA European Theoretical Spectroscopy Facility Institute of Condensed Matter and NanosciencesUniversitécatholique de LouvainBE-1348 Louvain-la-NeuveBelgium Department of Materials Science and Engineering University of MichiganAnn ArborMI 48109USA Department of Physics Applied Physics and AstronomyBinghamton University-SUNYBinghamtonNY 13902USA Department of Physics and Astronomy Seoul National UniversitySeoul 08826Korea Department of Physics King’s College LondonStrandLondon WC2R 2LSUK Istituto Italiano di Tecnologia Graphene LabsVia Morego 30I-16163 GenovaItaly Institute of Applied Physics and Materials Engineering University of MacaoMacaoSAR 999078P.R.China University of Rennes INSA RennesCNRSInstitut FOTON-UMR 6082F-35000 RennesFrance Department of Chemistry University at BuffaloBuffaloNY 14260USA

EPW is an open-source software for ab initio calculations of electron–phonon interactions and related materials *** code combines density functional perturbation theory and maximally localized Wannier functions to efficiently compute electron–phonon coupling matrix elements,and to perform predictive calculations of temperature-dependent properties and phonon-assisted quantum processes in bulk solids and low-dimensional ***,we report on significant developments in the code since 2016,namely:a transport module for the calculation of charge carrier mobility under electric and magnetic fields using the Boltzmann transport equation;a superconductivity module for calculations of phonon-mediated superconductors using the anisotropic multi-band Eliashberg theory;an optics module for calculations of phonon-assisted indirect transitions;a module for the calculation of small and large polarons without supercells;and a module for calculating band structure renormalization and temperature-dependent optical spectra using the special displacement *** each capability,we outline the methodology and implementation and provide example calculations.

关键词： phonon Electron solids

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Macrophage senescence in health and diseases

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Acta Pharmaceutica Sinica B 2024年第4期14卷 1508-1524页

作者： Longling Wang Wenxiang hong hong Zhu Qiaojun He Bo Yang Jiajia Wang Qinjie weng Center for Drug Safety Evaluation and Research Zhejiang Province Key Laboratory of Anti-Cancer Drug ResearchCollege of Pharmaceutical SciencesZhejiang UniversityHangzhou 310058China Nanhu Brain-Computer Interface Institute Hangzhou 311100China Taizhou Institute of Zhejiang University Taizhou 318000China The Second Affiliated Hospital Zhejiang University School of MedicineHangzhou 310009China

Macrophage senescence,manifested by the special form of durable cell cycle arrest and chronic low-grade inflammation like senescence-associated secretory phenotype,has long been consid-ered *** senescence of macrophages may lead to maladaptation,immune dysfunction,and finally the development of age-related diseases,infections,autoimmune diseases,and ***,it is a ubiquitous,multi-factorial,and dynamic complex phenomenon that also plays roles in remodeled processes,including wound repair and *** this review,we summarize some general molecular changes and several specific biomarkers during macrophage senescence,which may bring new sight to recognize senescent macrophages in different ***,we take an in-depth look at the functional changes in senescent macrophages,including metabolism,autophagy,polarization,phagocytosis,antigen presentation,and infiltration or ***,some degenerations and diseases associated with senescent macrophages as well as the mechanisms or relevant genetic regulations of senescent macrophages are integrated,not only emphasizing the possibility of regulating macrophage senescence to benefit age-associated diseases but also has an implication on the finding of potential tar-gets ordrugs clinically.

关键词： Macrophages Senescence Molecular changes Functional alterations Aging tissues Age-associated diseases Drug treatment Genetic regulation

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Advancements in personalized stem cell models for aging-related neurodegenerative disorders

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Neural Regeneration Research 2024年第11期19卷 2333-2334页

作者： Mingxi weng Ralf Jauch School of Biomedical Sciences Li Ka Shing Faculty of MedicineThe University of Hong KongHong Kong Special Administrative RegionChina Center for Translational Stem Cell Biology Hong Kong Special Administrative RegionChina

Neurodegenerative diseases(NDDs)are a class of disorders characterized by the gradual loss or malfunction of specific cell populations in the nervous system,which can be triggered by genetic or environmental *** a result,patients often experience a decline in mobility,sensation,memory,and cognition,which can ultimately lead to a fatal *** global incidence of NDDs,including Alzheimer’s disease,Parkinson’s disease,Huntington’s disease,amyotrophic lateral sclerosis(ALS),and multiple sclerosis,is increasing.

关键词： degenerative Huntington sensation

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Unleashing the Power of Bio-based Thermotropic Liquid Crystal Modifiers:Toughening and Reinforcing Petroleum-based Epoxy Resin without Compromising Other Properties

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Chinese Journal of Polymer Science 2024年第8期42卷 1093-1102页

作者： Qing-Yun Lu hong-Wei Gu Jia-Hui Li Qian-Qian Fan Bei-Tao Liu Yan Kou Xi-Gao Jian Zhi-Huan weng State Key Laboratory of Fine Chemicals Frontiers Science Center for Smart MaterialsLiaoning Technology Innovation Center of High Performance Resin MaterialsDepartment of Polymer Science&EngineeringDalian University of TechnologyDalian 116024China Thermochemistry Laboratory Liaoning Province Key Laboratory of Thermochemistry for Energy and MaterialsDalian National Laboratory for Clean EnergyDalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023China

Toughening the petroleum-based epoxy resin blends with bio-based modifiers without compromising their modulus,mechanical strength,and other properties is still a big challenge in view of the *** this study,a bio-based liquid crystal epoxy resin(THMT-E P)with an s-triazine ring structure was utilized to modify a petroleum-based bisphenol A epoxy resin(E51)with 4,4'-diaminodiphenylsulfone(DDS)as a curing agent,and the blended systems were evaluated for their thermal stability,mechanical properties,and flame *** results showed that the impact strength of the blended system initially increased and then decreased with the increase in THMT-EP content,and it reached the a maximum value of 26.5 kJ/m^(2)when the THMT-EP content was 5%,which was 31.2%higher than that of E51/***,the flexural strength,modulus,and glass transition tem perature of the blended system were all simultaneously improved with the addition of *** the same time,the addition of THMT-EP enhanced the flame retardancy of the system by increasing the char yield at 700℃and decreasing the peak heat release rate and total heat release *** work paves the way for a more sustainable improvement in the comprehensive performance of epoxy resin.

关键词： Epoxy resin Toughening Bio-based Thermotropic liquid crystal

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Jiaohong pills attenuate neuroinflammation and amyloid-βprotein-induced cognitive deficits by modulating the mitogen-activated protein kinase/nuclear factor kappa-B pathway

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Animal Models and Experimental Medicine 2024年第3期7卷 222-233页

作者： hong Zhang Weiyan Cai Lijinchuan Dong Qing Yang Qi Li Qingsen Ran Li Liu Yajie Wang Yujie Li Xiaogang weng Xiaoxin Zhu Ying Chen Institute of Chinese Materia Medica China Academy of Chinese Medical SciencesBeijingChina

Background:Jiaohong pills(JHP)consist of Pericarpium Zanthoxyli(PZ)and Radix Rehmanniae,two herbs that have been extensively investigated over many years due to their potential protective effects against cognitive decline and memory ***,the precise mechanisms underlying the beneficial effects remain ***,research studies were conducted to investigate and validate the therapeutic effects of JHP on Alzheimer's ***:BV-2 cell inflammation was induced by *** mice were administered amyloid-β(Aβ).Behavioral experiments were used to evaluate learning and memory *** levels of nitric oxide(NO),tumor necrosis factor-alpha(TNF-α),interleukin-1β(IL-1β),and interleukin-10(IL-10)were detected using enzymelinked immunosorbent assay(ELISA).The protein expressions of inducible nitric oxide synthase(iNOS)and the phosphorylation level of mitogen-activated protein kinase(MAPK)and nuclear factor kappa-B(NF-κB)were detected using Western *** staining was used to detect neuronal ***:The results demonstrated that an alcoholic extract of PZ significantly decreased the levels of NO,IL-1β,TNF-α,and iNOS;increased the expression level of IL-10;and significantly decreased the phosphorylation levels of MAPK and NF-κ*** inhibitory effects were further confirmed in the AD mouse ***,JHP improved learning and memory function in AD mice,reduced neuronal damage,and enriched the Nissl bodies in the ***,IL-1βand TNF-αin the cortex were significantly downregulated after JHP administration,whereas IL-10showed increased ***:It was found that JHP reduced neuroinflammatory response in AD mice by targeting the MAPK/NF-κB signaling pathway.

关键词： amyloid-β(Aβ)protein BV2 neuroinflammation Pericarpium Zanthoxyli Radix Rehmanniae

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Aspartoacylase suppresses prostate cancer progression by blocking LYN activation

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Military Medical Research 2024年第2期11卷 180-205页

作者： hong weng Kang-Ping Xiong Wang Wang Kai-Yu Qian Shuai Yuan Gang Wang Fang Yu Jun Luo Meng‑Xin Lu Zhong‑Hua Yang Tao Liu Xing Huang Hang Zheng Xing-Huan Wang Department of Urology Zhongnan Hospital of Wuhan UniversityWuhan 430071China Center for Evidence‑Based and Translational Medicine Zhongnan Hospital of Wuhan UniversityWuhan 430071China Department of Biological Repositories Zhongnan Hospital of Wuhan UniversityWuhan 430071China Hubei Key Laboratory of Tumor Biological Behaviors Wuhan 430071China Department of Pathology Zhongnan Hospital of Wuhan UniversityWuhan 430071China Center for Pathology and Molecular Diagnostics Wuhan UniversityWuhan 430071China Wuhan Research Center for Infectious Diseases and Cancer Chinese Academy of Medical SciencesWuhan 430071China

Background:Globally,despite prostate cancer(PCa)representing second most prevalent malignancy in male,the precise molecular mechanisms implicated in its pathogenesis remain ***,elucidating the key molecular regulators that govern disease progression could substantially contribute to the establishment of novel therapeutic strategies,ultimately advancing the management of ***:A total of 49 PCa tissues and 43 adjacent normal tissues were collected from January 2017 to December 2021 at Zhongnan Hospital of Wuhan *** advanced transcriptomic methodologies were employed to identify differentially expressed mRNAs in *** expression of aspartoacylase(ASPA)in PCa was thoroughly evaluated using quantitative real-time PCR and Western blotting *** elucidate the inhibitory role of ASPA in PCa cell proliferation and metastasis,a comprehensive set of in vitro and in vivo assays were conducted,including orthotopic and tumor-bearing mouse models(n=8 for each group).A combination of experimental approaches,such as Western blotting,luciferase assays,immunoprecipitation assays,mass spectrometry,glutathione S-transferase pulldown experiments,and rescue studies,were employed to investigate the underlying molecular mechanisms of ASPA's action in *** Student‘s t-test was employed to assess the statistical significance between two distinct groups,while one-way analysis of variance was utilized for comparisons involving more than two groups.A two-sided Psion of ASPA was found to be significantly down-regulated in PCa tissue samples,and its decreased expression was independently associated with patients’prognosis(HR=0.60,95%CI 0.40–0.92,P=0.018).Our experiments demonstrated that modulation of ASPA activity,either through gain-or loss-of-function,led to the suppression or enhancement of PCa cell proliferation,mig

关键词： Prostate cancer Aspartoacylase LYN JNK AP-1 C-Jun Phosphorylation

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KH550-sio_(2)/polyimide insulating paper preparation and characterisation

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High Voltage 2024年第2期9卷 466-473页

作者： Minghe Chi Xue Sun Xiaorui Zhang Jiahao Shi Ling weng Yang Yu School of Electrical and Electronic Engineering Harbin University of Science and TechnologyHarbinChina Key Laboratory of Engineering Dielectrics and Its Application Ministry of EducationHarbin University of Science and TechnologyHarbinChina School of Materials Science and Engineering Harbin University of Science and TechnologyHarbinChina

Oil-paper insulation material is an essential component for oil-filled transformers,and polyimide(PI)insulation paper is a novel material in the field of *** improvement of insulation class for insulation paper has gained significant attention in recent *** this study,sio_(2)nanoparticles were modified with a silane coupling agent(KH550),and the KH550-sio_(2)was added to the fibre membrane through in situ *** chemical composition and microcosmic characteristics of the PI porous fibre membrane were characterised using FT-IR and SEM FT-IR and ***-quently,the dielectric constant of the composite paper was reduced to 2.3 upon adding 3 wt%of KH550-sio_(2),and the dielectric strength reached its maximum value of 85 kV/*** results demonstrate that the insulation performance of the KH550-sio_(2)/PI composite was significantly improved due to the incorporation of nano-sio_(2).This establishes an efficient approach for achieving excellent electrical and thermal properties in practical applications using the KH550-sio_(2)/PI fibre membrane.

关键词： composite insulation fibre

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Genetic mechanism of body size variation in groupers:Insights from phylotranscriptomics

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Zoological Research 2024年第2期45卷 314-328页

作者： Wei-Wei Zhang Zhuo-Ying weng Xi Wang Yang Yang Duo Li Le Wang Xiao-Chun Liu Zi-Ning Meng State Key Laboratory of Biocontrol Institute of Aquatic Economic Animals and Guangdong Province Key Laboratory of Aquatic Economic AnimalsSchool of Life SciencesSun Yat-sen UniversityGuangzhouGuangdong 510275China Southern Laboratory of Ocean Science and Engineering(Zhuhai) ZhuhaiGuangdong 519000China Area of Ecology and Biodiversity School of Biological SciencesUniversity of Hong KongHong Kong SAR 999077China Molecular Population Genetics Group Temasek Life Sciences LaboratorySingapore City 117604Singapore

Animal body size variation is of particular interest in evolutionary biology,but the genetic basis remains largely *** studies have shown the presence of two parallel evolutionary genetic clusters within the fish genus Epinephelus with evident divergence in body size,providing an excellent opportunity to investigate the genetic basis of body size variation in ***,we performed phylotranscriptomic analysis and reconstructed the phylogeny of 13 epinephelids originating from the South China *** genetic clades with an estimated divergence time of approximately 15.4 million years ago were correlated with large and small body size,respectively.A total of 180 rapidly evolving genes and two positively selected genes were identified between the two *** enrichment analyses of these candidate genes revealed distinct enrichment categories between the two *** pathways and genes may play important roles in body size variation in groupers through complex regulatory *** on our results,we speculate that the ancestors of the two divergent groups of groupers may have adapted to different environments through habitat selection,leading to genetic variations in metabolic patterns,organ development,and lifespan,resulting in body size divergence between the two locally adapted *** findings provide important insights into the genetic mechanisms underlying body size variation in groupers and species differentiation.

关键词： Phylotranscriptomics Grouper Body size Rapidly evolving genes(REGs) Positively selected genes(PSGs)

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基于改进ORB的视觉里程计算法

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控制与决策 2024年第3期39卷 819-826页

作者：翁剑鸿雷群楼陶杰鲁仁全广东工业大学自动化学院广州510006

ORB-SLAM 2因高斯金字塔离散、量化尺度的因素,易造成尺度量化误差.针对这一缺陷,提出孪生过滤器算法.通过在对数极坐标系下进行描述子构造,减少其量化误差,并在同层金字塔中构造笛卡尔坐标系下孪生描述子,利用该描述子距离实现过滤,从... 详细信息

ORB-SLAM 2因高斯金字塔离散、量化尺度的因素,易造成尺度量化误差.针对这一缺陷,提出孪生过滤器算法.通过在对数极坐标系下进行描述子构造,减少其量化误差,并在同层金字塔中构造笛卡尔坐标系下孪生描述子,利用该描述子距离实现过滤,从而提高特征点的尺度不变性,增强其匹配准确率.同时,针对ORB-SLAM 2的四叉树算法过度追求离散度而忽略特征点质量问题这一情况,提出深度有限四叉树算法.利用特征点提取阈值以及特征点所在金字塔层进行自适应深度阈值设置,减小弱特征点区域的划分次数,从而减少弱特征点提取数目.实验表明,所提出算法能够有效提高特征点离散度、正确匹配特征点数目和匹配精度,具有更高的轨迹精度.

关键词：视觉里程计四叉树算法孪生过滤器离散度 ORB-SLAM 2

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Literature classification and its applications in condensed matter physics and materials science by natural language processing

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Chinese Physics B 2024年第5期33卷 117-123页

作者：吴思远朱天念涂思佳肖睿娟袁洁吴泉生李泓翁红明 Institute of Physics Chinese Academy of SciencesBeijing 100190China School of Physical Sciences University of Chinese Academy of SciencesBeijing 100190China College of Materials Science and Optoelectronic Technology University of Chinese Academy of SciencesBeijing 100049China Condensed Matter Physics Data Center of Chinese Academy of Sciences Beijing 100190China

The exponential growth of literature is constraining researchers’access to comprehensive information in related *** natural language processing(NLP)may offer an effective solution to literature classification,it remains hindered by the lack of labelled *** this article,we introduce a novel method for generating literature classification models through semi-supervised learning,which can generate labelled dataset iteratively with limited human *** apply this method to train NLP models for classifying literatures related to several research directions,i.e.,battery,superconductor,topological material,and artificial intelligence(AI)in materials *** trained NLP‘battery’model applied on a larger dataset different from the training and testing dataset can achieve F1 score of 0.738,which indicates the accuracy and reliability of this ***,our approach demonstrates that even with insufficient data,the not-well-trained model in the first few cycles can identify the relationships among different research fields and facilitate the discovery and understanding of interdisciplinary directions.

关键词： natural language processing text mining materials science

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