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Machine learning guided high-throughput search of non-oxide garnets

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npj Computational Materials 2023年第1期9卷 1717-1725页

作者： Jonathan Schmidt hai-chen wang Georg Schmidt Miguel A.L.Marques Institut für Physik Martin-Luther-Universität Halle-WittenbergD-06099 HalleGermany

Garnets have found important applications in modern technologies including magnetorestriction,spintronics,lithium batteries,*** overwhelming majority of experimentally known garnets are oxides,while explorations(experimental or theoretical)for the rest of the chemical space have been limited in scope.A key issue is that the garnet structure has a large primitive unit cell,requiring a substantial amount of computational *** perform a comprehensive search of the complete chemical space for new garnets,we combine recent progress in graph neural networks with high-throughput *** apply the machine learning model to identify the potentially(meta-)stable garnet systems before performing systematic density-functional calculations to validate the *** discover more than 600 ternary garnets with distances to the convex hull below 100 meV⋅atom−*** includes sulfide,nitride,and halide *** analyze their electronic structure and discuss the connection between the value of the electronic band gap and charge balance.

关键词： structure sulfide oxides

Computational screening of materials with extreme gap deformation potentials

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npj Computational Materials 2022年第1期8卷 1482-1491页

作者： Pedro Borlido Jonathan Schmidt hai-chen wang Silvana Botti Miguel A.L.Marques Institut für Festkörpertheorie und-optik Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy FacilityMax-Wien-Platz 107743JenaGermany CFisUC Department of PhysicsUniversity of CoimbraRua Larga3004-516CoimbraPortugal Institut für Physik Martin-Luther-Universität Halle-WittenbergD-06099HalleGermany

In this work,we present a large-scale study of gap deformation potentials based on density-functional theory calculations for over 5000 *** expected,in most cases the band gap decreases for increasing volume with deformation potentials that can reach values of almost−15 *** find,however,also a sizeable number of materials with positive deformation *** members of this group are halide perovskites,known for their applications in *** then focus on understanding the physical reasons for so different values of the deformation potentials by investigating the correlations between this property and a large number of other material and compositional *** also train explainable machine learning models as well as graph convolutional networks to predict deformation potentials and establish simple rules to understand predicted ***,we analyze in more detail a series of materials that have record positive and negative deformation potentials.

关键词： deformation properties. extreme

Lanthanum Prevents Salt Stress-induced Programmed Cell Death in Rice Root Tip Cells by Controlling Early Induction Events

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Journal of Integrative Plant Biology 2007年第7期49卷 1024-1031页

作者： Jian-You Li Ai-Liang Jiang hai-Yan chen Ying wang Wei Zhang Department of Biochemistry and Molecular Biology College of Life Science Nanjing Agricultural University Nanjing 210095 China

In a previous study, a salt stress-induced programmed cell death （PCD） model was established in rice root tip cells. Here, by using Wuyunjing 8th rice seedlings, the effects of lanthanum on salt stress-induced PCD early events were studied. The results indicated that low concentrations （10 μmol/L）, but not high concentrations （100 μmol/L） of LaCl3 could effectively prevent salt stress-induced PCD. Further study demonstrated that in the early stages of salt-induced PCD process, 10 μmol/L of La^3＋ could prevent the increase of cytoplasmic calcium levels, inhibit reactive oxygen species （ROS） production, and enhance the ROS-scavenging enzyme activities such as superoxide dismutases （SOD） and ascorbate peroxidase （APX）. Imidazole （20 mmol/L）, the inhibitor of nicotinamide adenine dinucleotide phosphate-oxidase （NADPH oxidase）, could alleviate the occurrence of PCD obviously, and such alleviation could be enhanced by the addition of La^3＋, indicating the involvement of NADPH oxidase in the salt stress-induced PCD process. Taken together, lanthanum could prevent salt stress-induced PCD occurrence in the rice root tip cells by blocking the calcium influx under stress, which was followed by inhibiting calcium-dependent NADPH oxidase activity to prevent O2^·- production and, enhancing the cytosolic antioxidative enzyme activities to scavenge the reactive oxygen species.

关键词： Ca^2+ Oryza sativa programmed cell death reactive oxygen species salt stress.

First-principles study of structural stability and elastic properties of MgPd_(3) and its hydride

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Journal of Magnesium and Alloys 2014年第2期2卷 165-174页

作者： Dong-hai Wu hai-chen wang Liu-Ting Wei Rong-Kai Pan Bi-Yu Tang School of Chemistry and Chemical Engineering Guangxi UniversityNanning 530004China Department of Physics Xiangtan UniversityHunan Province 411105China

Theoretical study of structural stability and elastic properties ofα-andβ-MgPd_(3)intermetallic compounds as well as their hydrides have been carried out based on density functional *** results indicateα-MgPd_(3)is more stable thanβphase with increased stability in their *** calculated elastic constants ofα-MgPd_(3)are overall larger thanβ*** hydrogenation,the elastic constants are *** the elastic moduli exhibit similar *** anisotropy ofα-MgPd_(3)is larger thanβphase,and the hydrides demonstrate larger *** ductility follows the order ofα-MgPd_(3)H_(0.5)<α-MgPd_(3)<β-MgPd_(3)H<β-MgPd_(3).Compared withβphase,higher Debye temperature ofα-MgPd_(3)implies stronger covalent interaction,and the Debye temperature of hydrides increases *** electronic structures demonstrate that the Pd-Pd interaction is stronger than Pd-Mg,and Pd-H bonds play a significant role in the phase stability and elastic properties of hydrides.

关键词： First-principles Stability Elastic properties Electronic structure MgPd_(3)

Function and biomedical implications of exosomal microRNAs delivered by parenchymal and nonparenchymal cells in hepatocellular carcinoma

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World Journal of Gastroenterology 2023年第39期29卷 5435-5451页

作者： hai-chen wang Wen-Xuan Yin Meng Jiang Jia-Yi Han Xing-wang Kuai Rui Sun Yu-Feng Sun Ju-Ling Ji Department of Pathology Medical School of Nantong UniversityNantong 226001Jiangsu ProvinceChina Key Laboratory of Microenvironment and Translational Cancer Research Science and Technology Bureau of Nantong CityNantong 226001Jiangsu ProvinceChina Department of Pathology The Affiliated Hospital of Nantong UniversityNantong 226001Jiangsu Province

Small extracellular vesicles(exosomes)are important components of the tumor *** are small membrane-bound vesicles derived from almost all cell types and play an important role in intercellular *** transmit biological molecules obtained from parent cells,such as proteins,lipids,and nucleic acids,and are involved in cancer ***(miRNAs),the most abundant contents in exosomes,are selectively packaged into exosomes to carry out their biological *** studies have revealed that exosome-delivered miRNAs play crucial roles in the tumorigenesis,progression,and drug resistance of hepatocellular carcinoma(HCC).In addition,exosomes have great industrial prospects in the diagnosis,treatment,and prognosis of patients with *** review summarized the composition and function of exosomal miRNAs of different cell origins in HCC and highlighted the association between exosomal miRNAs from stromal cells and immune cells in the tumor microenvironment and the progression of ***,we described the potential applicability of exosomal miRNAs derived from mesenchymal stem cells in the treatment of HCC.

关键词： Hepatocellular carcinoma MicroRNA Exosomes Extracellular vesicles Nonparenchymal cells

Co-existence of blaOXA-23 and blaVIM in carbapenem-resistant Acinetobacter baumannii isolates belonging to global complex 2 in a Chinese teaching hospital

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Chinese Medical Journal 2019年第10期132卷 1166-1172页

作者： Zi-Yan Huang Jun Li Jian Shui hai-chen wang Yong-Mei Hu Ming-Xiang Zou Department of Clinical Laboratory Xiangya Hospital Central South University Changsha Hunan 410008 China

Background: Carbapenem-resistant Acinetobacter baumannii (CRAB) have been a challenging concern of health-care associated infections. The aim of the current study was to investigate the molecular epidemiology and clonal dissemination of CRAB isolates in a Chinese teaching hospital. Methods: Non-duplicate clinical A. baumannii isolates were collected from inpatients, and we measured the minimal inhibitory concentrations to determine antimicrobial susceptibility. Polymerase chain reaction (PCR) and sequencing were performed to detect carbapenem-resistance genes and occurrence of transposons among CRAB isolates. Moreover, the genetic diversity among isolates and clonal dissemination were determined by repetitive element PCR-mediated DNA fingerprinting (rep-PCR) and multilocus sequence typing (MLST). Results: A total of 67 CRAB isolates displayed resistance to most of the antibiotics tested in this study, except tigecycline. We detected bldOXA-23,bldOXA-51, bldOXAA-58, and bldVIM genes in 94.0%, 100.0%, 1.5%, and 80.6% of the CRAB isolates, respectively. Nevertheless, 74.6% of the CRAB isolates co-harbored the bldOXA-23 and bldVIM. Only one type of transposons was detected: Tn2008 (79.1%, 53/67). Although 12 distinctive types (A-L) were determined (primarily A type) STI95 was the most prevalent sequence type (ST). ST368, ST210, ST90, ST829, and ST136 were also detected, and all belonged to clonal complex 208 (CC208) and global complex 2 (GC2). Conclusion: The bldOXA-23 and bldVIM genes contributed to the resistance among CRAB isolates collected in our study. Notably, most of the CRAB strains co-harbored bldOXA-23 and vim genes, as well as Tn2008, which could contribute to clonal dissemination. The prevalence of such organisms may underlie hospital acquired infections.

关键词： Acinetobacter baumannii bldOXA-23 and bldVIM genes rep-PCR Transposons

Maintaining moderate levels of hypochlorous acid promotes neural stem cell proliferation and differentiation in the recovery phase of stroke

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Neural Regeneration Research 2025年第3期20卷 845-857页

作者： Lin-Yan Huang Yi-De Zhang Jie chen hai-Di Fan Wan wang Bin wang Ju-Yun Ma Peng-Peng Li hai-Wei Pu Xin-Yian Guo Jian-Gang Shen Su-Hua Qi School of Medical Technology Xuzhou Key Laboratory of Laboratory DiagnosticsXuzhou Medical UniversityXuzhouJiangsu ProvinceChina School of Pharmacy Xuzhou Medical UniversityXuzhouJiangsu ProvinceChina Department of Laboratory Medicine Branch Hospital of Huai’an First People’s HospitalHuai’anJiangsu ProvinceChina Department of Laboratory Medicine the Affiliated Hospital of Xuzhou Medical UniversityXuzhouJiangsu ProvinceChina School of Chinese Medicine The University of Hong KongHong Kong Special Administrative RegionChina

It has been shown clinically that continuous removal of ischemia/reperfusion-induced reactive oxygen species is not conducive to the recovery of late ***,previous studies have shown that excessive increases in hypochlorous acid after stroke can cause severe damage to brain *** previous studies have found that a small amount of hypochlorous acid still exists in the later stage of stroke,but its specific role and mechanism are currently *** simulate stroke in vivo,a middle cerebral artery occlusion rat model was established,with an oxygen-glucose deprivation/reoxygenation model established in vitro to mimic *** found that in the early stage(within 24 hours)of ischemic stroke,neutrophils produced a large amount of hypochlorous acid,while in the recovery phase(10 days after stroke),microglia were activated and produced a small amount of hypochlorous ***,in acute stroke in rats,hypochlorous acid production was prevented using a hypochlorous acid scavenger,taurine,or myeloperoxidase inhibitor,4-aminobenzoic acid *** results showed that high levels of hypochlorous acid(200μM)induced neuronal apoptosis after oxygen/glucose deprivation/***,in the recovery phase of the middle cerebral artery occlusion model,a moderate level of hypochlorous acid promoted the proliferation and differentiation of neural stem cells into neurons and *** suggests that hypochlorous acid plays different roles at different phases of cerebral ischemia/reperfusion *** levels of hypochlorous acid(5 and 100μM)promoted nuclear translocation ofβ-*** transfection of single-site mutation plasmids,we found that hypochlorous acid induced chlorination of theβ-catenin tyrosine 30 residue,which promoted nuclear ***,our study indicates that maintaining low levels of hypochlorous acid plays a key role in the recovery of neurological function.

关键词： cell differentiation cerebral ischemia/reperfusion injury chlorination hypochlorous acid microglia neural stem cell neurogenesis nuclear translocation stroke β-catenin

Potential dependence in electrocatalysis: a theoretical perspective

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Science China Chemistry 2025年第1期 21-25页

作者： Leyu Liu Zhaoming Xia Zeyu wang Yinjuan chen hai Xiao Department of Chemistry Tsinghua University Fundamental Science Center of Rare Earths Ganjiang Innovation Academy Chinese Academy of Sciences Key Laboratory of Advanced Catalytic Materials and Technology Advanced Catalysis and Green Manufacturing Collaborative Innovation Center Changzhou University

Electrocatalysis is a key technology for the new energy era and sustainable development, serving as the interface for interconversion of electrical and chemical energies, which spans a wide spectrum of applications in sustainable energy and environmental engineering. Electrocatalytic reactions including electrochemical CO2reduction reaction （eCO2RR）, hydrogen evolution reaction （HER）, and oxygen evolution/reduction reactions （OER/ORR）, hold essential promise for renewable energy technologies as well as complement the biogeochemical carbon and oxygen cycles.

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An Outbreak of Infections Caused by a Klebsiella pneumoniae ST11 Clone Coproducing Klebsiella pneumoniae Carbapenemase-2 and RmtB in a Chinese Teaching Hospital

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Chinese Medical Journal 2016年第17期129卷 2033-2039页

作者： Jun Li Ming-Xiang Zou hai-chen wang Qing-Ya Dou Yong-Mei Hu Qun Yan Wen-En Liu Department of Clinicat Laboratory Xiangya Hospital Central South University Changsha Hunan 410008 China Department of Infection Control Center Xiangya Hospital Central South University Changsha Hunan 410008 China

Background： Klebsiellapneumoniae carbapenemase （KPC）-producing K. pneumoniae bacteria, which cause serious disease outbreaks worldwide, was rarely detected in Xiangya Hospital, prior to an outbreak that occurred from August 4, 2014, to March 17, 2015. The aim of this study was to analyze the epidemiology and molecular characteristics of the K. pneumoniae strains isolated during the outbreak. Methods： Nonduplicate carbapenem-resistant K. pneumoniae isolates were screened for blanc,＂ and multiple other resistance determinants using polymerase chain reaction. Subsequent studies included pulsed-field gel electrophoresis （PFGE）, multilocus sequence typing, analysis of plasmids, and genetic organization ofblaKPC-2 locus. Results： Seventeen blaKPC-2-positive K. pneumoniae were identified. A wide range of resistant determinants was detected. Most isolates （88.2%） coharbored blaKPC-2 and rmtB in addition to other resistance genes, including biaSHV-1, blaTEM-1, and aac（3）-lla. The blaKPC-2 and rmtB genes were located on the conjugative IncFIB-type plasmid. Genetic organization of blaKPC-2 locus in most strains was consistent with that of the plasmid pKP048. Four types （A l, A2, A3, and B） were detected by PFGE, and Type A1, an ST11, was the predominant PFGE type. A novel K. pneumoniae sequence type （ST1883） related to STI 1 was discovered. Conclusions： These isolates in our study appeared to be clonal and STI 1 K. pneumoniae was the predominant clone attributed to the outbreak. Coharbing of blaKPC-2 and rmtB, which were located on a transferable plasmid, in clinical K. pneumoniae isolates may lead to the emergence of a new pattern of drug resistance.

关键词： Carbapenem: Klebsiella pneumoniae: Klebsiella pneumoniae Carbapenemase Outbreak: RmtB