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F-53B胁迫下污水厌氧处理系统及微生物群落的响应
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作者 郭雨婷 刘亚军 +5 位作者 邓觅 涂勋 吴虎彬 李昆 李荣富 吴永明 《中国环境科学》 EI CAS CSCD 北大核心 2024年第2期721-729,共9页
通过构建厌氧反应体系,评估低浓度(1mg/L)和高浓度(10mg/L)氯化多氟醚磺酸盐(F-53B)胁迫下,厌氧处理系统出水水质、污泥性状和细菌群落的响应特征.结果表明,在F-53B的胁迫下,COD、氮(TN、NH_(4)^(+)-N)和磷(TP、PO_(4)^(3-)-P)在出水中... 通过构建厌氧反应体系,评估低浓度(1mg/L)和高浓度(10mg/L)氯化多氟醚磺酸盐(F-53B)胁迫下,厌氧处理系统出水水质、污泥性状和细菌群落的响应特征.结果表明,在F-53B的胁迫下,COD、氮(TN、NH_(4)^(+)-N)和磷(TP、PO_(4)^(3-)-P)在出水中的含量会升高,而污泥相对生物量(MLVSS/MLSS)则出现下降,且F-53B的浓度越高影响越大.高通量测序分析发现,相较于对照组(0mg/L F-53B),仅高浓度F-53B胁迫下细菌群落的多样性(ACE、Chao1和PD指数)出现了显著下降.同时,研究还发现,随着高浓度F-53B暴露时间的延长,厚壁菌门的相对丰度逐渐增大,而变形菌门、拟杆菌门和硝化螺旋菌门的相对丰度逐渐降低.此外,基于FAPROTAX功能预测分析发现,F-53B胁迫下微生物表现出更低的氮(N)代谢潜力和更高的化能异养和发酵能力.冗余分析(RDA)表明,厚壁菌门主要受F-53B的正向影响,并与TN和NH_(4)^(+)-N呈正相关;而变形菌门受F-53B的负向影响,并与COD、TP和PO_(4)^(3-)-P呈正相关.揭示了新型氟化物—F-53B对污水厌氧处理系统的胁迫机制. 展开更多
关键词 氯化多氟醚磺酸盐(f-53B) 污水厌氧处理 微生物群落 功能预测
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^(19)F磁共振成像引导的化学动力学/饥饿/化疗协同治疗纳米探针构建及应用
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作者 刘晓彤 马景晶 胡高飞 《化学试剂》 CAS 2024年第2期28-38,共11页
利用油胺和赖氨酸铜共修饰的聚琥珀酰亚胺两亲高分子(PSI_(Lys-Cu-Lys/OAm)),实现对全氟冠醚(PFCE,作为氟源)、阿霉素(DOX)的自组装包封,并进一步通过聚赖氨酸(PLL)调节表面静电作用负载葡萄糖氧化酶(GOx),获得DOX/F@PSI_(Lys-Cu-Lys/OA... 利用油胺和赖氨酸铜共修饰的聚琥珀酰亚胺两亲高分子(PSI_(Lys-Cu-Lys/OAm)),实现对全氟冠醚(PFCE,作为氟源)、阿霉素(DOX)的自组装包封,并进一步通过聚赖氨酸(PLL)调节表面静电作用负载葡萄糖氧化酶(GOx),获得DOX/F@PSI_(Lys-Cu-Lys/OAm)@PLL-GOx(DFPPG)多功能纳米探针,成功将^(19)F磁共振成像(MRI)引导的化学动力学(CDT)/饥饿(ST)/化疗(CT)联合治疗整合于一个纳米平台。体外及活体实验结果表明,探针基于类GOx酶活性有效地催化消耗细胞内葡萄糖转化为H_(2)O_(2)和葡萄糖酸,不仅可以“饿死”肿瘤,而且原位自供应H_(2)O_(2)及酸性增强进一步促进了Cu介导的类芬顿反应,增强了CDT。与此同时,探针在肿瘤微酸性环境下响应性释放DOX,解决了化疗药物的生物利用率低问题且降低了探针对正常组织的毒副作用,优异的^(19)FMRI实现了探针(药物)代谢过程的示踪。 展开更多
关键词 多功能纳米探针 ^(19)f磁共振成像 化学动力学/饥饿/化疗联合治疗 肿瘤
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Literary Text Translation from Functional Perspective
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作者 李菁菁 《海外英语》 2012年第19期150-152,共3页
Functional linguistics has become the most influential linguistic theory in the field of translation study since the last de cade of 20th century.However,for the complexity of the context,it is uncommon and insufficie... Functional linguistics has become the most influential linguistic theory in the field of translation study since the last de cade of 20th century.However,for the complexity of the context,it is uncommon and insufficient to explore literary texts.Draw ing a general picture of literary text translation from functional perspectives aims to probe into the functional modes of translation. 展开更多
关键词 LITERARY TEXT TRANSLATION functionAL PERSPECTIVE f
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变系数F展开法求解非线性Schrodinger方程的精确解
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作者 曹娜 徐丽阳 尹晓军 《应用数学》 北大核心 2023年第1期161-169,共9页
本文基于变系数F展开法,并借助Mathematica数学软件,求解了水平科氏力作用下Rossby波振幅满足的非线性Schrodinger方程,得到一系列Jacobi椭圆函数解,以及当模数m→1和m→0时由其退化的双曲函数解和三角函数解,并绘制它们的三维图形.扩... 本文基于变系数F展开法,并借助Mathematica数学软件,求解了水平科氏力作用下Rossby波振幅满足的非线性Schrodinger方程,得到一系列Jacobi椭圆函数解,以及当模数m→1和m→0时由其退化的双曲函数解和三角函数解,并绘制它们的三维图形.扩展了变系数F展开法求解非线性偏微分方程的应用范畴.同时也为非线性Schr?dinger方程得到更多形式的精确解. 展开更多
关键词 变系数f展开法 非线性SCHRODINGER方程 JACOBI椭圆函数解
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Bacillus licheniformis PF9 improves barrier function and alleviates inflammatory responses against enterotoxigenic Escherichia coli F4 infection in the porcine intestinal epithelial cells 被引量:4
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作者 Qiao Li Linyan Li +4 位作者 Yanhong Chen Changning Yu Paula Azevedo Joshua Gong Chengbo Yang 《Journal of Animal Science and Biotechnology》 SCIE CAS CSCD 2022年第5期1413-1427,共15页
Background:Enterotoxigenic Escherichia coli(ETEC)F4 commonly colonizes the small intestine and releases enterotoxins that impair the intestinal barrier function and trigger inflammatory responses.Although Bacillus lic... Background:Enterotoxigenic Escherichia coli(ETEC)F4 commonly colonizes the small intestine and releases enterotoxins that impair the intestinal barrier function and trigger inflammatory responses.Although Bacillus licheniformis(B.licheniformis)has been reported to enhance intestinal health,it remains to be seen whether there is a functional role of B.licheniformis in intestinal inflammatory response in intestinal porcine epithelial cell line(IPEC-J2)when stimulated with ETEC F4.Methods:In the present study,the effects of B.licheniformis PF9 on the release of pro-inflammation cytokines,cell integrity and nuclear factor-κB(NF-κB)activation were evaluated in ETEC F4-induced IPEC-J2 cells.Results:B.licheniformis PF9 treatment was capable of remarkably attenuating the expression levels of inflammation cytokines tumor necrosis factor-α(TNF-α),interleukin(IL)-8,and IL-6 during ETEC F4 infection.Furthermore,the gene expression of Toll-like receptor 4(TLR4)-mediated upstream related genes of NF-κB signaling pathway has been significantly inhibited.These changes were accompanied by significantly decreased phosphorylation of p65 NF-κB during ETEC F4 infection with B.licheniformis PF9 treatment.The immunofluorescence and western blotting analysis revealed that B.licheniformis PF9 increased the expression levels of zona occludens 1(ZO-1)and occludin(OCLN)in ETEC F4-infected IPEC-J2 cells.Meanwhile,the B.licheniformis PF9 could alleviate the injury of epithelial barrier function assessed by the trans-epithelial electrical resistance(TEER)and cell permeability assay.Interestingly,B.licheniformis PF9 protect IPEC-J2 cells against ETEC F4 infection by decreasing the gene expressions of virulence-related factors(including luxS,estA,estB,and elt)in ETEC F4.Conclusions:Collectively,our results suggest that B.licheniformis PF9 might reduce inflammation-related cytokines through blocking the NF-κB signaling pathways.Besides,B.licheniformis PF9 displayed a significant role in the enhancement of IPEC-J2 cell integrity. 展开更多
关键词 Bacillus licheniformis Pf9 Barrier function ETEC f4 Inflammatory response IPEC-J2
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MiR-19a-3p regulates the Forkhead box F2-mediated Wnt/β-catenin signaling pathway and affects the biological functions of colorectal cancer cells 被引量:7
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作者 Fu-Bing Yu Juan Sheng +3 位作者 Jia-Man Yu Jing-Hua Liu Xiang-Xin Qin Bo Mou 《World Journal of Gastroenterology》 SCIE CAS 2020年第6期627-644,共18页
BACKGROUND Colorectal cancer(CRC)is one of the most common malignancies worldwide.AIM To explore the expression of microRNA miR-19a-3p and Forkhead box F2(FOXF2)in patients with CRC and the relevant mechanisms.METHODS... BACKGROUND Colorectal cancer(CRC)is one of the most common malignancies worldwide.AIM To explore the expression of microRNA miR-19a-3p and Forkhead box F2(FOXF2)in patients with CRC and the relevant mechanisms.METHODS Sixty-two CRC patients admitted to the hospital were enrolled into the study group,and sixty healthy people from the same period were assigned to the control group.Elbow venous blood was sampled from the patients and healthy individuals,and blood serum was saved for later analysis.MiR-19a-3p mimics,miR-19a-3p inhibitor,miR-negative control,small interfering-FOXF2,and short hairpin-FOXF2 were transfected into HT29 and HCT116 cells.Then quantitative polymerase chain reaction was performed to quantify the expression of miR-19a-3p and FOXF2 in HT29 and HCT116 cells,and western blot(WB)analysis was conducted to evaluate the levels of FOXF2,glycogen synthase kinase 3 beta(GSK-3β),phosphorylated GSK-3β(p-GSK-3β),β-catenin,p-β-catenin,α-catenin,Ncadherin,E-cadherin,and vimentin.The MTT,Transwell,and wound healing assays were applied to analyze cell proliferation,invasion,and migration,respectively,and the dual luciferase reporter assay was used to determine the correlation of miR-19a-3p with FOXF2.RESULTS The patients showed high serum levels of miR-19a-3p and low levels of FOXF2,and the area under the curves of miR-19a-3p and FOXF2 were larger than 0.8.MiR-19a-3p and FOXF2 were related to sex,tumor size,age,tumor-nodemetastasis staging,lymph node metastasis,and differentiation of CRC patients.Silencing of miR-19a-3p and overexpression of FOXF2 suppressed the epithelialmesenchymal transition,invasion,migration,and proliferation of cells.WB analysis revealed that silencing of miR-19a-3p and FOXF2 overexpression significantly suppressed the expression of p-GSK-3β,β-catenin,N-cadherin,and vimentin;and increased the levels of GSK-3β,p-β-catenin,α-catenin,and Ecadherin.The dual luciferase reporter assay confirmed that there was a targeted correlation of miR-19a-3p with FOXF2.In addition,a rescue experiment revealed that there were no differences in cell proliferation,invasion,and migration in HT29 and HCT116 cells co-transfected with miR-19a-3p-mimics+sh-FOXF2 and miR-19a-3p-inhibitor+si-FOXF2 compared to the miR-negative control group.CONCLUSION Inhibiting miR-19a-3p expression can upregulate the FOXF2-mediated Wnt/β-catenin signaling pathway,thereby affecting the epithelial-mesenchymal transition,proliferation,invasion,and migration of cells.Thus,miR-19a-3p is likely to be a therapeutic target in CRC. 展开更多
关键词 MiR-19a-3p forkhead box f2 Wnt/β-catenin signaling pathway Biological function Colorectal cancer Western blot
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Density functional calculations on the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C_(20)F_(20)(M=Sc-Ni) 被引量:1
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作者 唐春梅 朱卫华 邓开明 《Chinese Physics B》 SCIE EI CAS CSCD 2010年第3期302-305,共4页
This paper uses the generalised gradient approximation based on density functional theory to analyse the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C20F20 (M = Sc... This paper uses the generalised gradient approximation based on density functional theory to analyse the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C20F20 (M = Sc-Ni). The geometric optimization shows that the cage centre is the most stable position for M, forming the structure named as M@C20F20-4. The inclusion energy, zero-point energy, and energy gap calculations tell us that Ni@C20F20-4 should be thermodynamically and kinetically stablest. M@C20F20-4 (M = Sc-Co) possesses high magnetic moments varied from 1 to 6 μB, while Ni@C20F20-4 is nonmagnetic. The Ni-C bond in Ni@C20F20-4 contains both the covalent and ionic characters. 展开更多
关键词 M@C20f20 transition metal magnetic property density functional
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A MAXIMAL FUNCTION CHARACTERIZATION 0F HARDY SPACES ON SPACES OF HOMOGENEOUS TYPE 被引量:5
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作者 Li Wenming Zhongshan University, China 《Analysis in Theory and Applications》 1998年第2期12-27,共16页
A new maximal function is introduced in the dual spaces of test function spaces on spaces of homogeneous type. Using this maximal function, we get new characterization of atomic H^p spaces.
关键词 A MAXIMAL function CHARACTERIZATION 0f HARDY SPACES ON SPACES Of HOMOGENEOUS TYPE APPI 尸气
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Molecule functionalization to facilitate electrocatalytic oxygen reduction on graphdiyne 被引量:1
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作者 Huiying Yao Yasong Zhao +6 位作者 Nailiang Yang Wei Hao Hu Zhao Shuzhou Li Jia Zhu Lin Shen Weihai Fang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2022年第2期141-148,共8页
Chemical doping is verified to be a promising strategy to regulate local electron distribution and further promote the poor intrinsic catalytic activity of graphdiyne.However,the current doping approach still faces pr... Chemical doping is verified to be a promising strategy to regulate local electron distribution and further promote the poor intrinsic catalytic activity of graphdiyne.However,the current doping approach still faces problems such as precise doping for creating active sites and the destruction of graphdiyne skeleton calling for high temperature.Here,we achieved charge redistribution on graphdiyne surface through molecule functionalization.A p-type molecule–F4 TCNQ(2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodime thane)was introduced and the site-defined functionalization was accomplished.Theoretical calculations showed that the charge transfer ability is improved and graphdiyne becomes positively charged.The oxygen reduction electrocatalysis was conducted as a proof of principle,where the electronic states of sp hybridized C active site was tuned toward favorable reaction intermediates’adsorption.Such work from both theoretical prediction and experimental validation,found that molecule functionalization is effective to promote the electrocatalytic oxygen reduction,which creates new possibilities for graphdiyne’s applications in different electrochemical reactions. 展开更多
关键词 Graphdiyne f4TCNQ Density functional calculations Electronic structure Oxygen reduction reaction
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GRADIENT ESTIMATES FOR POSITIVE SMOOTH f-HARMONIC FUNCTIONS 被引量:3
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作者 陈立 陈文艺 《Acta Mathematica Scientia》 SCIE CSCD 2010年第5期1614-1618,共5页
For Riemannian manifolds with a measure, we study the gradient estimates for positive smooth f-harmonic functions when the ∞-Bakry-Emery Ricci tensor and Ricci tensor are bounded from below, generalizing the classica... For Riemannian manifolds with a measure, we study the gradient estimates for positive smooth f-harmonic functions when the ∞-Bakry-Emery Ricci tensor and Ricci tensor are bounded from below, generalizing the classical ones of Yau (i.e., when : is constant). 展开更多
关键词 gradient estimate f-harmonic function Bakry-Emery Ricci tensor
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Non-Canonical Functions of the E2F/DP Pathway with Emphasis in Plants
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作者 Víctor A.Sánchez-Camargo Samantha Romero-Rodríguez Jorge M.Vázquez-Ramos 《Phyton-International Journal of Experimental Botany》 SCIE 2021年第2期307-330,共24页
The E2F/DP pathway is a widely conserved regulatory mechanism in pluricellular organisms.The family of E2F and DP transcription factors was originally described having a role in the transition from the G1 to the S pha... The E2F/DP pathway is a widely conserved regulatory mechanism in pluricellular organisms.The family of E2F and DP transcription factors was originally described having a role in the transition from the G1 to the S phase of the cell cycle.However,the discovery of hundreds of possible gene targets and their involvement in many other biochemical processes,soon showed that they participated in cell development and differentiation,chromatin remodeling,DNA repair and others.The E2F/DP transcription factors can act as either activators or repressors of transcription depending on their association to other regulatory proteins,particularly the retinoblastoma protein,or even depending to their protein structure that can define their role.In plants the E2F/DP pathway also regulates endoreduplication,a process present along the life cycle,from organ elongation to root differentiation and reproduction.These transcription factors also help plant cells to respond to environmental disturbances such as those caused by different types of radiation,or by pathogens.This review focuses on the“so called”non-canonical functions of the E2F/DP family proteins in animal and plant cells,that are in fact essential activities that connect regulatory circuits among multiple metabolic pathways by means of their atypical functions. 展开更多
关键词 E2f DP transcription factors atypical functions plant cells
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Decomposition Formulas of Kampé de Fériets Double Hypergeometric Functions
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作者 Maged G.Bin-Saad Anvar Hasanov Mamasali Turaev 《Analysis in Theory and Applications》 CSCD 2018年第3期275-292,共18页
This paper is sequel to the authors paper [18]. By using the generalized Burchnall-Chaundy operator method, the authors are aiming at deriving certain decomposition formulas for some interesting special cases of Kampe... This paper is sequel to the authors paper [18]. By using the generalized Burchnall-Chaundy operator method, the authors are aiming at deriving certain decomposition formulas for some interesting special cases of Kampe de Feriets series of double hypergeometric series F;. 展开更多
关键词 Generalized hypergeometric function Kampéde fériets functions decomposition formulas inverse pairs of symbolic operators
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Hlder Estimate of Harmonic Functions on a Class of p.c.f. Self-Similar Sets
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作者 Donglei Tang Rui Hu Chunwei Pan 《Analysis in Theory and Applications》 2014年第3期296-305,共10页
In this paper we establish sharp H/51der estimates of harmonic functions on a class of connected post critically finite (p.c.f.) self-similar sets, and show that functions in the domain of Laplacian enjoy the same p... In this paper we establish sharp H/51der estimates of harmonic functions on a class of connected post critically finite (p.c.f.) self-similar sets, and show that functions in the domain of Laplacian enjoy the same property. Some weU-known examples, such as the Sierpinski gasket, the unit interval, the level 3 Sierpinski gasket, the hexagasket, the 3-dimensional Sierpinski gasket, and the Vicsek set are also considered. 展开更多
关键词 p.c.f self-similar sets Hoelder estimates harmonic function.
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The Oscillation Inequality of Harmonic Functions on Post Critically Finite Self-Similar Sets
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作者 Donglei Tang Rui Hu 《Analysis in Theory and Applications》 CSCD 2017年第2期149-156,共8页
In this paper we establish the oscillation inequality of harmonic functions and HOlder estimate of the functions in the domain of the Laplacian on connected post critically finite (p.c.f.) self-similar sets.
关键词 p.c.f. Self-similar sets oscillation inequality H61der estimate harmonic functions.
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三吡啶基咪唑配体钌配合物对F离子传感机理的理论研究
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作者 聂建航 贾永涛 +2 位作者 曲珈慧 张建坡 金丽 《吉林化工学院学报》 CAS 2023年第5期10-14,共5页
采用密度泛函方法对[(tpy)Ru(tHI-X)]^(2+)配合物[(tpy=2,2′:6′,2″-三联吡啶,tHI=三联吡啶-4′-苯基-1H-菲[9,10-d]-咪唑,X=None(1),F^(-)(2)]的结构和光谱特性进行详细的理论研究。使用高斯09软件包中密度泛函方法下的B3LYP和UB3LY... 采用密度泛函方法对[(tpy)Ru(tHI-X)]^(2+)配合物[(tpy=2,2′:6′,2″-三联吡啶,tHI=三联吡啶-4′-苯基-1H-菲[9,10-d]-咪唑,X=None(1),F^(-)(2)]的结构和光谱特性进行详细的理论研究。使用高斯09软件包中密度泛函方法下的B3LYP和UB3LYP泛函分别优化了两个配合物的基态和激发态几何构型,利用含时密度泛函方法结合极化连续介质模型得到了两个分子在二甲基亚砜溶液中的吸收和发射光谱。计算结果表明:配合物1的基态键长和吸收光谱与相应实验值高度吻合。当引入F^(-)后,F^(-)与N_(7)-H键上的H原子发生强得相互作用,形成新的F—H键。在TD-DFT和PCM计算水平下,得到配合物1-2的最低能吸收和发射分别出现在505、628 nm和713、744 nm。1-2的HOMOs主要占据在tHI配体上,而LUMOs为tpy配体的π反键轨道,因此该跃迁被指认为[π(tHI)]→[π*(tpy)]电荷转移跃迁,其~3LLCT跃迁属性是导致该类配合物辐射跃迁的主要因素。 展开更多
关键词 B3LYP泛函 传感机理 f离子 钌配合物
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Age-related connectivity differences between attention deficit and hyperactivity disorder patients and typically developing subjects:a resting-state functional MRI study
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作者 Jisu Hong Bo-yong Park +1 位作者 Hwan-ho Cho Hyunjin Park 《Neural Regeneration Research》 SCIE CAS CSCD 2017年第10期1640-1647,共8页
Attention deficit and hyperactivity disorder(ADHD) is a disorder characterized by behavioral symptoms including hyperactivity/impulsivity among children,adolescents,and adults.These ADHD related symptoms are influen... Attention deficit and hyperactivity disorder(ADHD) is a disorder characterized by behavioral symptoms including hyperactivity/impulsivity among children,adolescents,and adults.These ADHD related symptoms are influenced by the complex interaction of brain networks which were under explored.We explored age-related brain network differences between ADHD patients and typically developing(TD) subjects using resting state f MRI(rs-f MRI) for three age groups of children,adolescents,and adults.We collected rs-f MRI data from 184 individuals(27 ADHD children and 31 TD children;32 ADHD adolescents and 32 TD adolescents;and 31 ADHD adults and 31 TD adults).The Brainnetome Atlas was used to define nodes in the network analysis.We compared three age groups of ADHD and TD subjects to identify the distinct regions that could explain age-related brain network differences based on degree centrality,a well-known measure of nodal centrality.The left middle temporal gyrus showed significant interaction effects between disease status(i.e.,ADHD or TD) and age(i.e.,child,adolescent,or adult)(P 0.001).Additional regions were identified at a relaxed threshold(P 0.05).Many of the identified regions(the left inferior frontal gyrus,the left middle temporal gyrus,and the left insular gyrus) were related to cognitive function.The results of our study suggest that aberrant development in cognitive brain regions might be associated with age-related brain network changes in ADHD patients.These findings contribute to better understand how brain function influences the symptoms of ADHD. 展开更多
关键词 nerve regeneration attention deficit and hyperactivity disorder cognitive function connectivity resting-state f MRI Brainnetome Atlas whole brain analysis disease-aging interaction effect neuroscience neural regeneration
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Transformation Formulas for the First Kind of Lauricella’s Function of Several Variables
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作者 Fadhle B. F. Mohsen Ahmed Ali Atash Hussein Saleh Bellehaj 《Journal of Applied Mathematics and Physics》 2016年第6期1112-1119,共8页
Very recently Atash and Al-Gonah [1] derived two extension formulas for Lauricella’s function of the second kind of several variables and . Now in this research paper we derive two families of transformation formulas... Very recently Atash and Al-Gonah [1] derived two extension formulas for Lauricella’s function of the second kind of several variables and . Now in this research paper we derive two families of transformation formulas for the first kind of Lauricella’s function of several variables and with the help of generalized Dixon’s theorem on the sum of the series obtained earlier by Lavoie et al. [2]. Some new and known results are also deduced as applications of our main formulas. 展开更多
关键词 Transformation formulas Lauricella’s function Dixon’s Theorem Kampé de fériet function
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含氟烯烃的C-F官能化反应研究进展
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作者 张广宇 李伟 +2 位作者 王飞 何双材 倪航 《浙江化工》 CAS 2023年第2期1-8,12,共9页
综述了含氟烯烃类化合物的多种官能化方法,主要包括烷基化与全氟烷基化反应,总结了目前含氟烯烃衍生化反应的研究成果,为今后浸没式液冷工质的分子设计与改良提供新的思路。
关键词 含氟烯烃 C-f官能化 亲核烯基取代反应 衍生化 液冷工质
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Na_(2)MnPO_(4)F/Ti_(3)C_(2)-CQDs对Li/Na储能性能的密度泛函理论研究
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作者 王绍聪 李伟 +1 位作者 周烽海 刘峥 《电池》 CAS 北大核心 2023年第6期624-628,共5页
Na_(2)MnPO_(4)F作为锂/钠混合离子电池的电极材料,具有低成本、无毒、高电压和价态丰富等特点,但电子电导率低、离子扩散速率慢、锰的溶解及Jahn-Teller效应,限制了其应用。基于密度泛函理论下的第一性原理,以Na_(2)MnPO_(4)F/Ti_(3)C_... Na_(2)MnPO_(4)F作为锂/钠混合离子电池的电极材料,具有低成本、无毒、高电压和价态丰富等特点,但电子电导率低、离子扩散速率慢、锰的溶解及Jahn-Teller效应,限制了其应用。基于密度泛函理论下的第一性原理,以Na_(2)MnPO_(4)F/Ti_(3)C_(2)和Na_(2)MnPO_(4)F/Ti_(3)C_(2)-碳量子点(CQDs)复合材料为研究对象,构建Na2MnPO4F、NaLiMnPO_(4)F、Na_(2)MnPO_(4)F/Ti_(3)C_(2)、NaLiMnPO_(4)F/Ti_(3)C_(2)、Na_(2)MnPO4F/Ti_(3)C_(2)-CQDs和NaLiMnPO_(4)F/Ti_(3)C_(2)-CQDs等6种结构模型,计算能带结构、结合能、态密度及电荷局域密度,分析复合前后材料的电子结构和性能变化。Li原子的引入,使Na_(2)MnPO_(4)F与Ti_(3)C_(2)和Ti_(3)C_(2)-CQDs的结合能分别增大1.1397 J/m^(2)和0.7866 J/m^(2),复合Ti_(3)C_(2)和Ti_(3)C_(2)-CQDs能改善Na_(2)MnPO_(4)F的导电性,且Ti_(3)C_(2)-CQDs改善效果更佳。 展开更多
关键词 Na_(2)MnPO_(4)f Ti_(3)C_(2)-碳量子点(CQDs)复合材料 第一性原理 密度泛函理论(DfT)
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NSO-X(X=Cl,F)晶体双折射性质的第一性原理研究
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作者 张翡 杨辉 《四川大学学报(自然科学版)》 CAS CSCD 北大核心 2023年第5期179-183,共5页
为了拓宽双折射晶体的探索范围,更为便捷地探索新型的双折射晶体,本文根据阴离子基团理论,参考了硼酸盐等性能优异的双折射晶体结构,从众多晶体中选择了结构类似、含有平面π共轭电子体系的N_(3)PS_(2)O_(2)Cl_(4)晶体和CN_(5)S_(5)O_(... 为了拓宽双折射晶体的探索范围,更为便捷地探索新型的双折射晶体,本文根据阴离子基团理论,参考了硼酸盐等性能优异的双折射晶体结构,从众多晶体中选择了结构类似、含有平面π共轭电子体系的N_(3)PS_(2)O_(2)Cl_(4)晶体和CN_(5)S_(5)O_(3)F晶体,对其晶体结构进行分析.其中N_(3)PS_(2)O_(2)Cl_(4)晶体主体部分为N_(3)PS_(2)六元环,而S_(4)N_(4)八元环为CN_(5)S_(5)O_(3)F晶体提供了共轭π键.本文采用基于密度泛函理论的第一性原理计算,研究了其能带、态密度及双折射率等性质,结果表明,两种晶体在特定波段的双折射率大于0.1,存在成为优异双折射晶体的可能,其中CN_(5)S_(5)O_(3)F晶体由于优异的各向异性使得其双折射性质更为突出.本文在不进行大量艰难的晶体生长实验的条件下,评估这两晶体是否适合作为双折射晶体,提供了一种根据晶体结构探索新型双折射晶体的便捷方法. 展开更多
关键词 双折射晶体 第一性原理 密度泛函理论 N_(3)PS_(2)O_(2)Cl_(4) CN_(5)S_(5)O_(3)f 共轭π键
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