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Theoretical Study on Pd-Catalyzed Aromatic C-H Bond Activation

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Theoretical Study on Pd-Catalyzed Aromatic C-H Bond Activati...

Theoretical Investigations on the ThNi-/0 Clusters

中国化学会·第十五届全国有机合成化学学术研讨会

作者： Xiao-Fei Zhang ruo-nan xu Xin Huang Wen-Jie Chen 王彬 College of Chemistry Fuzhou University College of Chemical Engineering and Material Quanzhou Normal University 福州大学

Palladium catalysts can achieve cyclometallation of a molecule containing the C-H *** cleavage of C-H bond of the aryl bromide which would form the aromatic C-C bond with the Pd catalysts were reported by Bassoude et *** current work focuses on the reaction mechanisms of Pd-catalyzed C-H and C-H activation of aryl iodide using the density functional theory(DFT) *** results show that under the weak basic condition(KCO) the C-H activation seems relatively easier, while under the strong basic condition(CsCO) the C-H activation seems more *** influence of different ligands in the reactions is discussed as *** reaction undergoes oxidative addition, C-H activation(CMD process) and reductive elimination in *** Pd(0)→Pd(Ⅱ)→Pd(0) catalytic cycle was established for the reaction, and the rate-determining step is C-H activation process.

关键词： Density Functional Theory Pd-Catalyzed C-H Bond Activation

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Theoretical Investigations on the ThNi-/0 Clusters

Systematic Discovery and Pathway Analyses of Metabolic Disturbance in COVID-19

中国化学会第八届全国物理无机化学学术会议

作者： Xiao-Fei Zhang ruo-nan xu Wen-Jie Chen Yong-Fan Zhang Xin Huang Bin Wang Department of Chemistry University of Fuzhou Department of Materials Chemistry School of Chemical Engineering and Materials ScienceQuanzhou Normal University

Recently,the intermetallic compounds which contain the rare earth or actinide element has been widely used in the field of catalyst *** a natural radioactive element,the abundance of thorium is about 3 to 4times that of *** intensive research on thorium is very meaningful to further understand the properties of actinide *** current work focuses on the structural and electronic properties of gas-phase binary metal clusters *** calculations were performed using the hybrid B3LYP functional at the DFT level and the coupled cluster theory [CCSD(T)].Generalized Koopmans’theorem is applied to predict the vertical detachment energies (VDEs) and simulate the anionic photoelectron spectrum (PES).The results show that the ThNi cluster prefers the closed shell electronic configuration and its anionic species prefers the open *** shown in Figure 1A,both ThNi and ThNipossess the linear (C) structures with the∑and∑electronic state,*** simulated photoelectron spectrum of ThNiwas displayed in Figure *** first vertical detachment energy (VDE) is calculated to be 0.60 *** orbital analyses were also performed to elucidate the chemical bonding in the ThNi clusters.

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Infectious Diseases & Immunity 2021年第2期1卷 74-85页

作者： Bo-Wen Li Xing Fan Wen-Jing Cao He Tian Si-Yu Wang Ji-Yuan Zhang Sin Man Lam Jin-Wen Song Chao Zhang Shao-Hua Zhang Zhe xu ruo-nan xu Jun-Liang Fu Lei Huang Tian-Jun Jiang Ming Shi Fu-Sheng Wang Guang-Hou Shui LipidALL Technologies Company Limited ChangzhouJiangsu 213022China Department of Infectious Diseases Fifth Medical Center of Chinese PLA General HospitalNational Clinical Research Center for Infectious DiseasesBeijing 100039China State Key Laboratory of Molecular Developmental Biology Institute of Genetics and Developmental BiologyChinese Academy of SciencesBeijing 100101China Bengbu Medical University BengbuAnhui 233000China

Background:The ongoing global coronavirus disease 2019(COVID-19)pandemic is posing a serious public health threat to nations *** the pathogenesis of the disease and host immune responses will facilitate the discovery of therapeutic targets and better management of infected *** technology can provide an unbiased tool to explore metabolic ***:Twenty-six healthy controls and 50 COVID-19 patients with mild,moderate,and severe symptoms in the Fifth Medical Center of PLA General Hospital from January 22 to February 16,2020 were recruited into the *** blood samples were collected and subject to metabolomics analysis by liquid chromatography–mass *** abundance was measured by peak area and was log-transformed before statistical *** principal component analysis,different expression analysis,and metabolic pathway analysis were performed using R ***-regulated metabolites and their associations with clinical indices were identified by the weighted correlation network analysis and Spearman correlation *** potential metabolite biomarkers were analyzed using a random forest ***:We uncovered over 100 metabolites that were associated with COVID-19 disease and many of them correlated with disease *** of highly correlated metabolites were identified and their correlations with clinical indices were *** analyses linked the differential metabolites with biochemical reactions,metabolic pathways,and biomedical MeSH terms,offering contextual insights into disease pathogenesis and host ***,a panel of metabolites was discovered to be able to discriminate COVID-19 patients from healthy controls,and also another list for mild against more severe *** findings showed that in COVID-19 patients,citrate cycle,sphingosine 1-phosphate in sphingolipid metabolism,and steroid hormone biosynthesis were downregulated,while purine metabolism

关键词： COVID-19 Functional metabolites Host immune response Metabolomics Pathway analysis

Molecular mechanism and research progress of traditional Chinese medicine in the treatment of prostate cancer

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Traditional Medicine Research 2025年第1期10卷 62-72页

作者： Hai-Luo Wang ruo-Ran Zhang Hao Wang Peng xu Jing-Kai Wang Bo Chen Hao xu Deng Pan Yu-Yang Ma Kun Pang Department of Urology Xuzhou Central HospitalXuzhou Clinical School of Xuzhou Medical CollegeXuzhou 221009China Graduate School Jiangsu UniversityZhenjiang 212013China Graduate School Bengbu Medical UniversityBengbu 233040China Department of Urology The Peixian People’s HospitalXuzhou 221699China.

Prostate cancer(PCa)is one of the most common malignant tumors in the male genitourinary system,ranking second in incidence *** Chinese medicine(TCM),as an important component of complementary and alternative medicine,shows unique advantages in cancer *** herbal medicine is usually composed of multiple ingredients and involves multiple signaling pathways,which showed function of inducing apoptosis of cancer cells,arresting the cell cycle,inhibiting invasion and metastasis,reducing drug resistance,and regulating immune *** therapy is also an important treatment of ***,Physical therapy such as acupuncture or Tai Chi and Qigong are gaining increased recognition in the management of PCa,particularly in addressing issues like urinary incontinence and bone metastasis-related *** article reviews the TCM treatment and therapy of PCa,in order to provide new research avenues and treatment options for the treatment of PCa with TCM and improve the quality of life of patients.

关键词： traditional Chinese medicine prostate cancer Chinese herbal medicine physical therapy

Deciphering Water Oxidation Catalysts: The Dominant Role of Surface Chemistry over Reconstruction Degree in Activity Promotion

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nanO-MICRO LETTERS 2025年第1期17卷 1-15页

作者： An, Li Li, Jianyi Sun, Yuanmiao Zhu, Jiamin Seow, Justin Zhu Yeow Zhang, Hong Zhang, nan Xi, Pinxian xu, Zhichuan J. Yan, Chun-Hua Lanzhou Univ Frontiers Sci Ctr Rare Isotopes Key Lab Nonferrous Met Chem & Resources Utilizat G State Key Lab Appl Organ ChemColl Chem & Chem Eng Lanzhou 730000 Peoples R China nanyang Technol Univ Sch Mat Sci & Engn Singapore 639798 Singapore Chinese Acad Sci Fac Mat Sci & Energy Engn Shenzhen Inst Adv Technol Inst Technol Carbon Neutral Shenzhen 518055 Peoples R China Yunnan Univ Natl Ctr Int Res Photoelect & Energy Mat Electron Microscopy Ctr Sch Mat & EnergyKey Lab Electromagnet Mat & Devic Kunming 650091 Peoples R China Baotou Res Inst Rare Earths State Key Lab Baiyunobo Rare Earth Resource Res & Baotou 014030 Peoples R China Peking Univ Beijing Natl Lab Mol Sci State Key Lab Rare Earth Mat Chem & Applicat PKU HKU Joint Lab Rare Earth Mat & Bioinorgan Chem Beijing 100871 Peoples R China

Demonstrate that the key factor to determine the activity of reconstructed surfaces is the surface chemistry, instead of reconstruction degree using the popular perovskite LaNi1-xFexO3 oxides as model *** content can influence both the surface reconstruction degree, the activation degree, and the activity of reconstructed *** oxygen evolution reaction activity of reconstructed catalysts is primarily governed by the chemistry of the reconstructed surface species. Water splitting hinges crucially on the availability of electrocatalysts for the oxygen evolution reaction. The surface reconstruction has been widely observed in perovskite catalysts, and the reconstruction degree has been often correlated with the activity enhancement. Here, a systematic study on the roles of Fe substitution in activation of perovskite LaNiO3 is reported. The substituting Fe content influences both current change tendency and surface reconstruction degree. LaNi0.9Fe0.1O3 is found exhibiting a volcano-peak intrinsic activity in both pristine and reconstructed among all substituted perovskites in the LaNi1-xFexO3 (x = 0.00, 0.10, 0.25, 0.50, 0.75, 1.00) series. The reconstructed LaNi0.9Fe0.1O3 shows a higher intrinsic activity than most reported NiFe-based catalysts. Besides, density functional theory calculations reveal that Fe substitution can lower the O 2p level, which thus stabilize lattice oxygen in LaNi0.9Fe0.1O3 and ensure its long-term stability. Furthermore, it is vital interesting that activity of the reconstructed catalysts relied more on the surface chemistry rather than the reconstruction degree. The effect of Fe on the degree of surface reconstruction of the perovskite is decoupled from that on its activity enhancement after surface reconstruction. This finding showcases the importance to customize the surface chemistry of reconstructed catalysts for water oxidation.

关键词： Oxygen evolution reaction Perovskite oxides Doping Activation and reconstruction

Effect of Zener-Hollomon Parameter on Microstructure and Mechanical Properties of Copper Subjected to Friction Stir Welding

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Acta Metallurgica Sinica(English Letters) 2020年第2期33卷 319-326页

作者： nan xu ruo-nan Feng Wen-Feng Guo Qi-Ning Song Ye-Feng Bao College of Mechanical and Electrical Engineering Hohai UniversityChangzhou 213022China

In this work,the influence of the Zener-Hollomon(Z)parameter on the microstructure and mechanical properties of copper subjected to friction stir welding(FSW)was *** N2 cooling was conducted to control the cooling rate after the *** obtained results demonstrate that the Z parameter was dependent on the tool rotation rate during the FSW,i.e.,a higher tool rotating rate resulted in a lower Z *** grain size in the stir zone decreased with the increase in the Z *** relationship between the yield strength and the Z parameter is established asσ0.2=σ0+*** relationship exhibited two different plots under the conditions of air cooling and liquid N2 *** at a similar Z parameter,a significant yield strength difference occurred because massive dislocations,which were caused by the prevention of the post-annealing effect,were maintained in the stir *** study suggests that the influence of the post-annealing effect should not be neglected when analyzing the relationship between the Z parameter,micro structure,and mechanical properties.

关键词： Copper Friction stir welding Microstructure Mechanical properties

Aquaporin-4-IgG-seropositive neuromyelitis optica spectrum disorders:progress of experimental models based on disease pathogenesis

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Neural Regeneration Research 2025年第2期20卷 354-365页

作者： Li xu Huiming xu Changyong Tang Department of Neurology The Third Affiliated Hospital of Sun Yat-sen UniversityGuangzhouGuangdong ProvinceChina

Neuromyelitis optica spectrum disorders are neuroinflammatory demyelinating disorders that lead to permanent visual loss and motor *** date,no effective treatment exists as the exact causative mechanism remains ***,experimental models of neuromyelitis optica spectrum disorders are essential for exploring its pathogenesis and in screening for therapeutic *** most patients with neuromyelitis optica spectrum disorders are seropositive for IgG autoantibodies against aquaporin-4,which is highly expressed on the membrane of astrocyte endfeet,most current experimental models are based on aquaporin-4-IgG that initially targets *** experimental models have successfully simulated many pathological features of neuromyelitis optica spectrum disorders,such as aquaporin-4 loss,astrocytopathy,granulocyte and macrophage infiltration,complement activation,demyelination,and neuronal loss;however,they do not fully capture the pathological process of human neuromyelitis optica spectrum *** this review,we summarize the currently known pathogenic mechanisms and the development of associated experimental models in vitro,ex vivo,and in vivo for neuromyelitis optica spectrum disorders,suggest potential pathogenic mechanisms for further investigation,and provide guidance on experimental model *** addition,this review summarizes the latest information on pathologies and therapies for neuromyelitis optica spectrum disorders based on experimental models of aquaporin-4-IgG-seropositive neuromyelitis optica spectrum disorders,offering further therapeutic targets and a theoretical basis for clinical trials.

关键词： aquaporin-4 experimental model neuromyelitis optica spectrum disorder pathogenesis

Reducing the measurement errors in nonadiabatic holonomic quantum computers

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Science China(Physics,Mechanics & Astronomy) 2025年第1期Mechanics & Astronomy) .卷 64-70页

作者： Guo-Fu xu Department of Physics Shandong University

Nonadiabatic holonomic quantum computers serve as the physical platform for nonadiabatic holonomic quantum *** quantum computation has entered the noisy intermediate-scale era, building accurate intermediate-scale nonadiabatic holonomic quantum computers is clearly necessary. Given that measurements are the sole means of extracting information, they play an indispensable role in nonadiabatic holonomic quantum computers. Accordingly, developing methods to reduce measurement errors in nonadiabatic holonomic quantum computers is of great importance. However, while much attention has been given to the research on nonadiabatic holonomic gates, the research on reducing measurement errors in nonadiabatic holonomic quantum computers is severely lacking. In this study, we propose a measurement error reduction method tailored for intermediate-scale nonadiabatic holonomic quantum computers. The reason we say this is because our method can not only reduce the measurement errors in the computer but also be useful in mitigating errors originating from nonadiabatic holonomic gates. Given these features,our method significantly advances the construction of accurate intermediate-scale nonadiabatic holonomic quantum computers.

关键词： quantum holonomy quantum computation measurement errors

Efficacy and safety of adalimumab in comparison to infliximab for Crohn's disease:A systematic review and meta-analysis

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World Journal of Clinical Cases 2022年第18期10卷 6091-6104页

作者： Hua-Hua Yang Yi Huang xu-Chun Zhou ruo-nan Wang Department of Gastroenterology The First Affiliated Hospital of Chongqing Medical UniversityChongqing 400016China Department of Endocrinology Liyuan HospitalTongji Medical CollegeHuazhong University of Science and TechnologyWuhan 430077Hubei ProvinceChina

BACKGROUND Adalimumab(ADA)and infliximab(IFX)are the cornerstones of the treatment of Crohn’s disease(CD).It remains controversial whether there is a difference in the effectiveness and safety between IFX and ADA for *** To perform a meta-analysis to compare the effectiveness and safety of ADA and IFX in *** Pub Med,Embase,Cochrane Library,and Web of Science databases were *** studies were considered for *** primary outcomes were induction of response and remission,maintenance of response and remission,and secondary loss of *** events were secondary *** Fourteen cohort studies were *** was no apparent difference between the two agents in the induction response[odds ratio(OR):1.27,95%confidence interval(CI):0.93-1.74,P=0.14]and remission(OR:1.11,95%CI:0.78–1.57,P=0.57),maintenance response(OR:1.08,95%CI:0.76–1.53,P=0.67)and remission(OR:1.26,95%CI:0.87–1.82,P=0.22),and secondary loss of response(OR:1.01,95%CI:0.65–1.55,P=0.97).Subgroup analysis revealed ADA and IFX had similar rates of response,remission,and loss of response either in anti-tumor necrosis factor-αna?ve or non-na?ve ***,there was a similar result regardless of whether CD patients were treated with optimized therapy,including dose intensification,shortening interval,and combination ***,ADA had a fewer overall adverse events than IFX(OR:0.62,95%CI:0.42–0.91,P=0.02).CONCLUSION ADA and IFX have similar clinical benefits for anti-tumor necrosis factor-αna?ve or non-na?ve CD *** adverse events rate is higher in patients in the IFX group.

关键词： Crohn disease Adalimumab Infliximab Clinical efficacy Adverse effects Meta-analysis