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Accurate GW_(0) band gaps and their phonon-induced renormalization in solids

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Chinese Physics B 2021年第11期30卷 82-93页

作者： Tong shen Xiao-Wei Zhang Min-Ye Zhang hong Jiang xin-Zheng Li Interdisciplinary Institute of Light-Element Quantum Materials Research Center for Light-Element Advanced Materialsand Collaborative Innovation Center of Quantum MatterPeking UniversityBeijing 100871China State Key Laboratory for Artificial Microstructure and Mesoscopic Physics Frontier Science Center for Nano-optoelectronics and School of PhysicsPeking UniversityBeijing 100871China International Center for Quantum Materials Collaborative Innovation Center of Quantum Matterand School of PhysicsPeking UniversityBeijing 100871China Beijing National Laboratory for Molecular Sciences College of Chemistry and Molecular EngineeringPeking UniversityBeijing 100871China

Recent years,huge progress of first-principles methods has been witnessed in calculating the quasiparticle band gaps,with many-body perturbation theory in the GW approximation being the standard choice,where G refers to Green’s function and W denotes the dynamically screened Coulomb ***,the completeness of the basis set has been extensively discussed,but in practice far from carefully *** the static description of the nuclei,the electron–phonon interactions(EPIs)are ubiquitous,which cause zero-point renormalization(ZPR)of the band ***,to obtain high quality band gaps,one needs both accurate quasiparticle energies and accurate treatments of *** this article,we review methods on *** completeness of the basis set is analyzed in the framework of linearized augmented plane waves,by adding high-energy local orbitals(HLOs).The electron–phonon matrix elements and self-energy are discussed,followed by the temperature dependence of the band gaps in both perturbative and non-perturbative *** of such an analysis on bulk wurtzite BeO and monolayer honeycomb BeO are *** HLOs widens their GW_(0) band gaps by∼0.4 eV while ZPR narrows them by similar *** influences cancel each other,which explains the fortuitous agreement between experiment and theory when the basis set is incomplete and the EPIs are *** phonon-induced renormalization,a term often neglected in calculations of the band gaps,is also emphasized by its large magnitude.

关键词： quasiparticle band gaps electron-phonon interactions basis-set completeness Beryllium oxide

Construction of mesoporous ceria-supported gold catalysts with rich oxygen vacancies for efficient CO oxidation

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Journal of Rare Earths 2022年第3期40卷 434-442,I0003页

作者： xin shen Wang Li Shunmin Ding Xiaohua Ma Shaohua Wu Weiming Xiao Rong Zeng Sanguo hong Chao Chen Key Laboratory of Jiangxi Province for Environment and Energy Catalysis College of ChemistryNanchang UniversityNanchang 330031China Jiangxi Province Key Laboratory of Polymer Micro/Nano Manufacturing and Devices School of ChemistryBiology and Materials ScienceEast China University of TechnologyNanchang 330013China

Bearing unique redox nature and high oxygen storage capacity,ceria(CeO_(2))has always been a promising CO oxidation catalyst support for gold(Au)catalysts and the ***,a series of Au-CeO_(2)-P(P stands for pH value)samples was prepared by a co-precipitation method with the assistance of an alkaline environment and amino groups functionalized ordered mesoporous polymer(OMP-NH_(2)).Afterward,all samples described above were characterized that the Au-CeO_(2)-P catalysts are made of Au-Ce-O solid solution and Au nanoparticles(NPs)supported on CeO_(2).It turns out that OMP-NH_(2) is not just a simple sacrificial template for mesoporous structure,but also plays an important role as an amino source,explaining the presence of rich oxygen *** to the concentration of oxygen vacancies in Au-Ce-O solid solution is the key factor for the oxygen mobility of CO oxidation,the catalytic results also demonstrate that the catalytic activity of Au-CeO_(2)-P catalysts is related to the concentration of their oxygen ***,Au-CeO_(2)-9.6 with a highest concentration of oxygen vacancies(as high as 13.98%)in Au-CeO_(2)-P catalysts exhibits the best catalytic activity(complete conversion at 10℃).

关键词： Ceria Oxygen vacancies Au-Ce-O solid Solution Amino groups functionalized ordered mesoporous polymer CO oxidation Rare earths

A Novel Processing Route for Ni-doped Alumina Composites

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Chinese Journal of Aeronautics 2006年第B12期19卷 55-61页

作者： JING Mao-xiang shen Xiang-qian ZHOU Jian-xin LI Dong-hong LI Wang-xing School of Materials Science and Engineering Jiangsu University Zhenjiang 212013China Zhengzhou Research Institute of Chalco Henan Zhengzhou 450041 China

Alumina-based composites containing 0-15wt% Ni metallic phase were produced by hot press-sintering Ni-coated alumina powders. The Ni-coated alumina powders were prepared by the aqueous heterogeneous precipitation of alumina micro-powders and nickel sulfate salt followed by reduction process. The microstructural features and dispersion of Ni phase in Ni-coated alumina powders and the subsequent alumina-Ni cermets were investigated using scanning electron microscope （SEM）, X-ray diffractometer （XRD）, and transmission electron microscope （TEM）. The relative density of the hot press-sintered composites was measured with the Archimedes＇ method while the fracture strength and the fracture toughness were defined with the three-point bending method and the micro-indentation fracture method. In the formation of alumina-Ni cermets from sintered Ni-coated alumina powders, Ni phase to some extent limits the densification rate and stifles the coarsening and growing process of alumina grains. The Ni phase is found to be located at the interfaces and the triple-joint junctions of alumina grains which results into alteration of the fracture mode of alumina and its increased fracture strength and fracture toughness if compared with monolithic alumina.

关键词： alumina-based composite Ni-coated alumina powder heterogeneous precipitation Ni dispersion

Flocculation properties of cohesive fine-grained sediment in the Three Gorges Reservoir under variable turbulent shear

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Journal of Mountain Science 2022年第8期19卷 2286-2296页

作者： LIU Jie shen Ying WANG xin National Inland Waterway Regulation Engineering Research Center Chongqing Jiaotong UniversityChongqing 400074China Tianjin Research Institute for Water Transport Engineering Tianjin 300000China National Key Laboratory of Hydraulic Engineering Simulation and Safety Tianjin UniversityTianjin 300072China

Sediment flocculation is a key process for the deposition of fine-grained sediments in the Three Gorges Reservoir(TGR)of *** flocculation influences the evolution of the river regime,but also hampers the smooth navigation in the long ***,the flocculation process and its controlling factors are poorly *** experimentally determined the flocculation properties of cohesive sediment of samples from the TGR(predominantly a mixture of clay and silt)over a range of turbulent shear rates and sediment *** experiments were conducted in an almost isotropic turbulence field,which was simulated by an array of horizontal oscillating grids in a water *** flocculation was recorded by a camera and investigated by image *** new data indicate that flocculation is generally a response in equilibrium median floc size(d_(f,50))to the increase of the shear rate *** peak value is attained at G=16.5 s^(-1),where d_(f,50) is 81.3μm(for the suspended sediment concentration(ssc)=0.4 g/L)and 107μm(for ssc=0.7 g/L),*** low shear rates(G<16.5 s^(-1)),the equilibrium floc sizes d_(f,50) increase with rising shear rate G and isinversely related to the Kolmogorov micro length scale η.We attribute this variability to an insufficient deposition time of the sediment flocs in the water *** velocities,calculated from our experimental data of the floc sizes,are almost consistent with in-situ measured settling velocities,and are ten times larger than the terminal settling velocity of primary particles as calculated from Stokes'law.

关键词： Cohesive sediment flocculation Floc properties Settling velocity Turbulent shear rate Three Gorges Reservoir(TGR)

Recent Advances in Domino Synthesis of Fused Polycyclic N-Heterocycles Based on Intramolecular Alkyne Hydroamination under Copper Catalysis

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Chinese Journal of Chemistry 2023年第24期41卷 3751-3771页

作者： Zefeng Jin Guodong shen xin Lv Key Laboratory of the Ministry of Education for Advanced Catalysis Materials College of Chemistry and Materials ScienceZhejiang Normal UniversityJinhuaZhejiang321004 China School of Chemistry and Chemical Engineering Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell TechnologyLiaocheng UniversityLiaochengShandong252059 China

Fused polycyclic N-heterocycles are very important scaffolds in biomedicinal chemistry and materials *** alkyne hydroamination is a powerful method for the construction of *** the last two decades,copper-catalyzed domino reactions based on intramolecular alkyne hydroamination has emerged as a robust strategy for assembling various fused polycyclic *** progress has been achieved in this *** short review covers the advances made in copper-catalyzed domino synthesis of fused polycyclic N-heterocycles based on the strategy from 2008 to 2023,and will hopefully serve as an inspiration towards the exploration of new copper-catalyzed versions of the *** domino transformations are introduced and discussed from five aspects according to the different key processes involved in these reactions.

关键词： Domino reactions Polycyclic N-heterocycles Fused-ring systems Intramolecular hydroamination Alkynes Copper Cyclization Synthetic methods

Sclerosing stromal tumor of the ovary with masculinization,Meig’s syndrome and CA125 elevation in an adolescent girl:A case report

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World Journal of Clinical Cases 2020年第24期8卷 6364-6372页

作者： Qian Chen Yi-hong Chen Hui-Yun Tang Yang-Mei shen xin Tan Obstetrics and Gynecology Department West China Second University HospitalSichuan UniversityChengdu 610041Sichuan ProvinceChina Key Laboratory of Birth Defects and Related Diseases of Women and Children Sichuan UniversityMinistry of EducationChengdu 610041Sichuan ProvinceChina Department of Pathology West China Second University HospitalSichuan UniversityChengdu 610041Sichuan ProvinceChina

BACKGROUND Sclerosing stromal tumor (SST) is an extremely rare sex cord stromal tumor of theovary. It was first reported and named in 1973. These tumors typically presentwith pelvic/abdominal pain and tenderness, a mass, and/or abnormal menses,but rarely present with masculinity in children and adolescents. Only 2 cases ofthese tumors have been reported in premenarchal girls, who demonstratedhormonal activity, with a history of the development of a virilizing female due tohyperandrogenism. Here, we report a case of a giant SST with obviousmasculinity combined with Meig’s syndrome and CA125 *** SUMMARY A 17-year-old female presented with a 7-year history of the development ofmasculinity and a 2-year history of amenorrhea. She had hirsutism, acne, obviouslaryngeal prominence, and voice deepening. Physical examination showed a malesuprapubic hair pattern and a 4.0 cm × 1.5 cm enlarged clitoris. Laboratory testsshowed that the testosterone level was > 15.00 ng/mL (normal range: 0.14-0.76ng/mL), and androstenedione level was > 10.00 ng/mL (normal range: 0.3-3.3ng/mL). A computed tomography scan of the abdomen and pelvis was carriedout and showed a large, solid and cystic, partly calcified pelvic mass in the rightovary measuring 27.1 cm × 20.0 cm × 11.0 cm, 15 cm above the umbilicus (to thelevel of the upper part of L1). Intraoperative findings at laparotomy revealed alarge tumor arising from the right ovary. Approximately, 500 mL of pale-yellow clear liquid was found in the pelvic cavity. A right salpingo-oophorectomy wasperformed. Microscopic examination and immunohistochemical staining of thesurgical specimen showed an SST of the *** This report is remarkable as our patient was not only diagnosed with an SST ofthe ovary, which is extremely rare in this age group, but was the largest and mostobvious reported patient with this tumor who presented with ***, gynecologists should be aware of this potential complication inadolescent

关键词： Ovarian tumor Sclerosing stromal tumor Androgens Adolescent Virilization Case report Sex cord-stromal tumor

Multicenter evaluation of a simple and sensitive nucleic acid self-testing for SARS-CoV-2

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Virologica Sinica 2023年第4期38卷 620-626页

作者： xin-xin shen Feng-Yu Li Meng Qin Guo-Hao Zhang Meng-Yi Zhang hong Liu Xiu-Li Sun Zhen-Jiang xin Xue-Jun Ma NHC Key Laboratory of Medical Virology and Viral Diseases National Institute for Viral Disease Control and PreventionChinese Center for Disease Control and PreventionBeijing102206China Hebei Medical University Shijiazhuang050031China Fengtai District Center for Disease Control and Prevention of Beijing Beijing100071China Beijing Baicare Biotechnology Co. Ltd.Beijing102206China Shandong University of Technology School of Life Sciences and MedicineZibo255000China

A rapid and accurate COVID-19 diagnosis is a prerequisite for blocking the source of infection as soon as possible and taking the appropriate medical ***,we developed GeneClick,a device for nucleic acid self-testing of SARS-CoV-2,consisting of three modules:a sampling kit,a microfluidic chip-based disposable cartridge,and an amplification *** addition,we evaluated the clinical performance of GeneClick using 2162 nasal swabs collected at three medical institutions,using three commercial RT-qPCR kits and an antigen self-test as *** to RT-qPCR,the sensitivity and specificity of the GeneClick assay were 97.93%and 99.72%,respectively,with a kappa value of 0.979(P<0.01).Of the 2162 samples,2076 were also tested for SARS-CoV-2 *** the 314 positive samples identified by GeneClick assay,63 samples were undetected by antigen ***,the GeneClick nucleic acid self-test demonstrated higher accuracy than the antigen-based *** on the additional features,including simple operation,affordable price,portable device,and reliability of smartphone APP-driven sampling and result reporting,GeneClick offers a powerful tool for field-based SARS-CoV-2 detection in primary healthcare institutions or at-home use.

关键词： Nucleic acid self-testing SARS-CoV-2 RT-qPCR Antigen-test

A PCA-Based Approach for Structural Dynamics Model Updating with Interval Uncertainty

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Acta Mechanica Solida Sinica 2019年第1期32卷 105-119页

作者： Xueqian Chen Zhanpeng shen xin'en Liu Institute of Systems Engineering China Academy of Engineering Physics(CAEP)Mianyang 621999China Shock and Vibration of Engineering Materials and Structures Key Laboratory of Sichuan Province Mianyang 621999China

Uncertainty widely exists in engineering structures,making it necessary to update the finite element(FE)modeling with *** updating approach for the FE model of structural dynamics with interval uncertain parameters is proposed in this ***,the correlations between the updating parameters and the output qualities of interest are uncorrelated by the principal component analysis(PCA),and the massive samples of major principal components are obtained using the Monte Carlo ***,the massive samples of updating parameters and output qualities are obtained by reversing transformation in the PCA,and the new samples of updating parameters are re-chosen by combining the massive samples with the experimental intervals of the qualities of ***,the 95%CI of the updating parameters is estimated by the nonparametrie kernel density estimation approach,which are regarded as the intervals of updating ***,the proposed approach is validated in simple rectangular plates and the transport mirror *** updating results evidently demonstrate the feasibility and reliability of the proposed approach.

关键词： PCA-based approach Interval uncertainty Model updating Kernel density estimation

Protein tyrosine phosphatase non-receptor Ⅱ:A possible biomarker of poor prognosis and mediator of immune evasion in hepatocellular carcinoma

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World Journal of Gastrointestinal Oncology 2024年第9期16卷 3913-3931页

作者： Hui-Yuan Li Yi-Ming Jing Xue shen Ming-Yue Tang hong-hong shen xin-Wei Li Zi-Shu Wang Fang Su Department of Medical Oncology The First Affiliated Hospital of Bengbu Medical UniversityBengbu 233000Anhui ProvinceChina Department of Neurology The First Affiliated Hospital of Bengbu Medical UniversityBengbu 233000Anhui ProvinceChina

BACKGROUND The incidence of primary liver cancer is increasing year by *** 2022 alone,more than 900000 people were diagnosed with liver cancer worldwide,with hepatocellular carcinoma(HCC)accounting for 75%-85%of *** is the most common primary liver *** has the highest incidence and mortality rate of HCC in the world,and it is one of the malignant tumors that seriously threaten the health of Chinese *** onset of liver cancer is occult,the early cases lack typical clinical symptoms,and most of the patients are already in the middle and late stage when ***,it is very important to find new markers for the early detection and diagnosis of liver cancer,improve the therapeutic effect,and improve the prognosis of *** tyrosine phosphatase non-receptor 2(PTPN2)has been shown to be associated with colorectal cancer,triple-negative breast cancer,non-small cell lung cancer,and prostate cancer,but its biological role and function in tumors remain to be further *** To combine the results of relevant data obtained from The Cancer Genome Atlas(TCGA)to provide the first in-depth analysis of the biological role of PTPN2 in *** The expression of PTPN2 in HCC was first analyzed based on the TCGA database,and the findings were then verified by immunohistochemical staining,quantitative real-time polymerase chain reaction(qRT-PCR),and *** value of PTPN2 in predicting the survival of patients with HCC was assessed by analyzing the relationship between PTPN2 expression in HCC tissues and clinicopathological ***,the potential of PTPN2 affecting immune escape of liver cancer was evaluated by tumor immune dysfunction and exclusion and immunohistochemical *** The results of immunohistochemical staining,qRT-PCR,and immunoblotting in combination with TCGA database analysis showed that PTPN2 was highly expressed and associated with a poor prognosis in HCC *** Encyclopedia of Ge

关键词： Protein tyrosine phosphatase non-receptor 2 Hepatocellular carcinoma Immune evasion Biomarker Immunotherapy Prognosis