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| 1 | CONSORT 2010说明与详述:报告平行对照随机临床试验指南的更新显示文摘大量证据显示随机对照临床试验(randomised controlled trial,RCT)的报告质量不理想。报告不透明,则读者既不能评判试验结果是否真实可靠,也不能从中提取可用于系统综述的信息。最近的方法学分析表明,报告不充分和设计不合理与对治疗效果产生评价偏倚有关。这种系统误差对RCT损害严重,而RCT正是以其能减少或避免偏倚而被视为评价干预措施的金标准。为了提高RCT的报告质量,一个由专家和编辑组成的工作组制定了临床试验报告的统一标准(Consolidated Standards of Reporting Trials,CONSORT)声明。CONSORT声明于1996年首次发表,并于2001年更新。声明由对照检查清单和流程图组成,供作者在报告RCT时使用。许多核心医学期刊和主要国际性编辑组织都已认可CONSORT声明。该声明促进了对RCT的严格评价和解释。2001年,在对CONSORT进行修订时,人们就已经清楚地认识到,解释和说明制定CONSORT声明的原理,有助于研究人员等撰写或评价临床试验报告。一篇CONSORT说明与详述文章于2001年同2001版CONSORT声明一起发表。2007年1月的专家会议之后,对CONSORT声明作了进一步修订并已发表,即'CONSORT2010声明'。这次更新对原版对照检查清单作了文字上的修改,使其更为明晰,并收入了与一些新近才认识到的主题相关的建议,如选择性报告结局产生的偏倚。说明与详述文件旨在加强人们对CONSORT声明的理解、应用和传播,这次也作了大量修订,对每一项新增或更新的清单条目的含义和增改理由进行了解释,提供了优秀的报告实例,还尽可能地提供了相关的经验性研究的参考文献。文中收入了若干流程图实例。'CONSORT2010声明'、其说明与详述文件,以及相关网站(www.consort-statement.org),对于改进随机临床试验报告必将有所裨益。 | David Moher Sally Hopewell Kenneth F Schulz Victor Montori Peter C Gφtzsche P J Devereaux Diana Elbourne Matthias Egger Douglas G Altman 周庆辉 卞兆祥 刘建平 | 2010 | 中西医结合学报2010，8，8： | 318 |
| 2 | CONSORT 2010声明:报告平行对照随机临床试验指南的更新显示文摘CONSORT声明被广泛用于提高随机对照临床试验的报告质量。Kenneth Schulz等对CONSORT声明的最新版本CONSORT2010作了详细说明,该版本基于新获得的方法学证据和经验的积累对报告指南作了更新。为了鼓励更多的人使用'CONSORT2010声明',本文可从bmj.com免费获取,也将在Lancet,Obstetrics and Gynecology,PLoS Medicine,Annals of Internal Medicine,Open Medicine,Journal of Clinical Epidemiology,BMC Medicine和Trials等杂志发表。 | Kenneth F Schulz Douglas G Altman David Moher 周庆辉 卞兆祥 刘建平 | 2010 | 中西医结合学报2010，8，7： | 45 |
| 3 | 针刺临床试验干预措施报告标准的修订:CONSORT声明的扩展显示文摘'针刺临床试验干预措施报告标准'(STandards for Reporting Interventions in Clinical Trials of Acupuncture,STRICTA)于2001年和2002年在5种期刊上发表。该指南以对照检查清单及解释的形式供作者和期刊编辑使用,旨在提高针刺临床试验报告的质量,尤其是对其中干预措施的报告,因而有助于对这些试验的解释和重复。随后对STRICTA的应用及影响的述评都强调了STRICTA的价值,也提出了改进和修订的建议。为使修订过程顺利进行,STRICTA工作组、CONSORT工作组和中国Cochrane中心于2008年开始合作。召集成立的有47名成员的专家组对清单的修改稿提出了电子版反馈意见。在后来于弗莱堡(Freiburg)召开的见面会上,由21名专家组成的工作组进一步修订了STRICTA对照检查清单,并计划如何对其进行发布。新的STRICTA对照检查清单作为CONSORT的正式扩展版,包含6项条目及17条二级条目。这些条目为报告针刺治疗的合理性、针刺的细节、治疗方案、其他干预措施、治疗师的背景以及对照或对照干预提供了指南。而且,作为修订工作的一部分,对每一条目作了详尽解释,并针对每一条目给出了报告良好的实例。此外,STRICTA中的'对照'(controlled)一词被替换成了'临床'(clinical),以示STRICTA适用于更广泛的各类临床评价设计,包括非对照结局研究和病例报道。修订的STRICTA对照检查清单有望与CONSORT声明及其非药物治疗扩展版一起共同提高针刺临床试验的报告质量。 | Hugh MacPherson Douglas G Altman Richard Hammerschlag 李幼平 吴泰相 Adrian White David Moher 刘建平 | 2010 | 中西医结合学报2010，8，9： | 33 |
| 4 | Q&P钢热处理工艺的开发进展(英文)显示文摘Q&P钢的工艺概念已提出了有些年了,它作为一种热处理工艺,生产的组织具有马氏体和富C的亚稳残余奥氏体。工艺包括:控制淬火形成部分的马氏体,然后热处理以使C从过饱和的马氏体中转移到残余奥氏体中。潜在的应用包括具有好的成型性和抗断裂的高强度钢。应用该工艺可生产薄板和厚板,以及用从长锻材生产热处理元件,甚至于铸铁。自2003年一直在实验室研究,早期的工作结果已有发表。近期的研究主要集中于机理方面的细节。国际范围的独立团队在此研究领域也有很多进展。 | John G Speer David K Matlock | 2009 | 世界钢铁2009，9，1： | 21 |
| 5 | 基于高光谱数据和MODIS影像的鄱阳湖悬浮泥沙浓度估算显示文摘本文旨在寻找悬浮泥沙浓度的MODIS遥感影像估算模型,并利用实测的高光谱数据对其敏感波段和反演模型进行测试和验证。以鄱阳湖为研究区域,利用光谱数据进行分析,为利用遥感影像建模提供依据。进一步利用同步进行的鄱阳湖水质采样分析与MODIS影像中等分辨率各个波段反射率及其组合进行相关分析,寻找反演悬浮泥沙浓度的敏感波段。实验表明,MODIS的第一波段反射率对于悬浮泥沙浓度有很好的匹配(R2=0.91;n=25),进而建立了鄱阳湖地区的悬浮泥沙浓度遥感定量估算模型。利用估算模型和鄱阳湖地区历史MODIS影像,得到了鄱阳湖悬浮泥沙浓度分布图。基于对汛期鄱阳湖悬浮泥沙浓度的连续监测,可对长江倒灌入鄱阳湖现象的形态进行观测。 | 刘茜 David G Rossiter | 2008 | 遥感技术与应用2008，23，1： | 20 |
| 6 | Evaluation of VEGF gene polymorphisms and proliferative diabetic retinopathy in Mexican population显示文摘● AIM: To assess if the included vascular endothelial growth factor(VEGF) polymorphisms rs3025035, rs3025021 and rs2010963 are associated to proliferative retinopathy in a Mexican population with type 2 diabetes mellitus(T2DM).● METHODS: A case-control study was conducted in adult individuals with T2 DM associated to proliferative retinopathy or non-proliferative retinopathy from Oct. 2014 to Jun. 2015 from the Retina Department of the Asociation to Prevent Blindness in Mexico. The selected patients were adults with a diagnosis of T2 DM ≥5y. All subjects had a comprehensive ocular examination and the classification of the retinopathy severity was made considering the Early Treatment Diabetic Retinopathy Study(ETDRS) standardization protocols. Genomic DNA was extracted from whole fresh blood. All samples were genotyped by q PCR for selected VEGF polymorphisms. Hardy-Weinberg equilibrium was calculated by comparing Chi-square values between the expected and the observed values for genotype counts.● RESULTS: In total 142 individuals were enrolled, 71 individuals with T2 DM and associated proliferative retinopathy and 71 individuals with non-proliferative retinopathy. One-sided Fisher's exact test was performed for rs3025021[OR(95% CI)=0.44(0.08-2.2); P=0.25] and rs2010963 [OR(95% CI)=0.63(0.25-1.6); P=0.23]. The minor allelic frequencies obtained were 26% for rs3025021, 10% for rs3025035 and 61% for rs2010963. The pairwise linkage disequilibrium between the three SNP was assessed, and was as follows: rs3025021 vs rs3025035: D'=1.0, r^2=0.1043, P≤0.0001; rs3025021 vs rs2010963: D'=0.442, r^2=0.0446, P=0.149; rs3025035 vs rs2010963: D'=0.505, r^2=0.0214, P=0.142.● CONCLUSION: This is the first analysis involving VEGFA polymorphisms and proliferative diabetic retinopathy in a Mexican population. A major finding of the present study is that none of the polymorphisms studied was significantly associated with proliferative retinopathy. Based on these results, we can infer that different populations have different associations for the same polymorphisms. | Roberto Gonzalez-Salinas Maria C Garcia-Gutierrez Gerardo Garcia-Aguirre Virgilio Morales-Canton Raul Velez-Montoya Vidal R Soberon-Ventura Victoria Gonzalez Rodrigo Lechuga Pablo Garcia-Solis David G Garcia-Gutierrez Marco Vinicio Garcia-Solis Manuel Saenz de Viteri Juan C Solis-S | 2017 | International Journal of Ophthalmology(English edition)2017，10，1： | 12 |
| 7 | 应用Models-3/CMAQ研究长三角区域大气污染及输送显示文摘选用美国国家环保局第3代空气质量模式(Models-3,/CMAQ),配合中尺度气象模式(MM5)进行研究,模拟了2001年1、7月份长江三角洲区域冬夏季典型天气条件下大气层二次污染物臭氧及颗粒物的浓度分布及输送状况。采用2001年冬.夏季各10d的小时监测数据对模式验证。结果表明,Models-3/CMAQ对O3、PM10的模拟相关系数分别为0.77和052;一致性指数分别达到081和0.99。模型对于O3略微低估,标准偏差为-31%,而对于PM10则有所高估,标准偏差为46%。对长三角7月份O3浓度及1月份PM10的模拟结果显示,7月份长三角区域16个主要城市O3日均浓度集中在0.043~0.086mg/m^3之间,其中,泰州、扬州.湖州、镇江O3月日均浓度相对较高,均超过0.064mg/m3o模拟时段内O3最高小时浓度达0.276mg/m^3。1月份整个模拟区域PM10月日均浓度为O056mg/m^3,其中,南京市PM10日均浓度最高,达0.080mg/m^3模拟时段内PM10最高小时浓度达0.432mg/m^3研究表明,长三角地区存在明显的污染物输送现象,大气污染已经从局地污染转化为区域污染。 | 李莉 陈长虹 黄海英 黄成 李作攀 Joshua S Fu Carey J Jang David G Streets | 2007 | 上海环境科学2007，26，4： | 11 |
| 8 | Haplotype of prostaglandin synthase 2/cyclooxygenase 2 is involved in the susceptibility to inflammatory bowel disease显示文摘AIM: Prostaglandin G/H synthase 2 (PTGS2 or COX2) is one of the key factors in the cellular response to inflammation.PTGS2 is expressed in the affected intestinal segments of patients with inflammatory bowel diseases (IBD). In IBD patients, non-steroidal anti-inflammatory drugs, which have been shown to reduce both the production and activity of PTGS2, may activate IBD and aggravate the symptoms.We aimed at examining genetic variants of PTGS2 that may be risk factors for IBD.METHODS: We genotyped 291 individuals diagnosed with IBD and 367 controls from the Dutch population for the five most frequent polymorphisms of the PTGS2 gene.Clinical data were collected on all patients. DNA was extracted via normal laboratory methods. Genotyping was carried out using multiplex PCR followed by the Invader Assay and the 5' exonuclease assay (TaqMan). New polymorphism screening was performed by pre-screening with denaturing high-performance liquid chromatography,followed by fluorescent sequencing.RESULTS: Allele 5209G was weakly associated with Crohn's disease (odds ratio [OR] 1.63, 95% confidence interval [CI] 1.03-2.57), and allele 8473T with ulcerative colitis (OR 1.50, 95%CI 1.00-2.27). The haplotype including both alleles showed a strong association with IBD (OR 13.15, 95%CI 3.17-116.15). This haplotype, while rare (-0.3%) in the general population, is found more frequently in patients (3.5%).CONCLUSION: Our data suggest that this haplotype of PTGS2 contributes to the susceptibility of IBD. | David G Cox J Bart A Crusius Petra HM Peeters H Bas Bueno-de-Mesquita A Salvador Pe(n|~)a Federico Canzian | 2005 | World Journal of Gastroenterology2005，11，38： | 10 |
| 9 | 汽车用钢的最新研究进展显示文摘为满足提高燃油效率及汽车'轻量化'等方面持续的需求,学术界及工业领域一直都很重视钢铁及其替代材料的研发,这两类材料之间的竞争始终十分激烈。对汽车用钢在北美的研究现状进行了概述,并重点介绍了几种冷轧和热轧汽车用钢的研究进展及其生产情况。新一代先进高强钢的发展将依然令人关注并充满机遇。 | John G Speer David K Matlock Emmanuel de Moor Grant A Thomas 周澍(译) 李晟(校) | 2013 | 世界钢铁2013，，5： | 10 |
| 10 | Ti-MCM-41催化剂的表面性质及介质极性对苯羟化反应化学选择性的影响显示文摘用不同的铝源改性Ti MCM 41催化剂 ,得到了具有长程有序结构、n(Si) /n(Ti) =2 5的不同Si/Al比的改性Ti MCM 41.通过研究芳烃羟化反应随催化剂表面性质的变化规律发现 ,调变催化剂的表面性质 ,可控制反应物苯及目的产物苯酚与Al Ti MCM 41催化活性中心接近的程度 ,从而可实现对芳烃羟化反应化学选择性的控制 .介质极性对芳烃的化学亲和选择性也有影响 。 | 马辉 何静 David G Evans 段雪 | 2001 | 催化学报2001，22，5： | 8 |
| 11 | Vanishing bile duct syndrome in human immunodeficiency virus infected adults:A report of two cases显示文摘Vanishing bile duct syndrome(VBDS) is a group of rare disorders characterized by ductopenia,the progressive destruction and disappearance of intrahepatic bile ducts leading to cholestasis.Described in association with medications,autoimmune disorders,cancer,transplantation,and infections,the specific mechanisms of disease are not known.To date,only 4 cases of VBDS have been reported in human immunodeficiency virus(HIV) infected patients.We report 2 additional cases of HIV-associated VBDS and review the features common to the HIV-associated cases.Presentation includes hyperbilirubinemia,normal liver imaging,and negative viral and autoimmune hepatitis studies.In HIV-infected subjects,VBDS occurred at a range of CD4+ T-cell counts,in some cases following initiation or change in antiretroviral therapy.Lymphoma was associated with two cases;nevirapine,antibiotics,and viral co-infection were suggested as etiologies in the other cases.In HIV-positive patients with progressive cholestasis,early identification of VBDS and referral for transplantation may improve outcomes. | Ana Paula Oppenheimer Christopher Koh Mary McLaughlin John C Williamson Thomas D Norton Jennifer Laudadio Theo Heller David E Kleiner Kevin P High Caryn G Morse | 2013 | World Journal of Gastroenterology2013，19，1： | 8 |
| 12 | Probiotic metabolites from Bacillus coagulans GanedenBC30^(TM) support maturation of antigen-presenting cells in vitro显示文摘AIM:To study the effects of probiotic metabolites on maturation stage of antigen-presenting immune cells.METHODS:Ganeden Bacillus coagulans 30(GBC30) bacterial cultures in log phase were used to isolate the secreted metabolite(MET) fraction.A second fraction was made to generate a crude cell-wall-enriched fraction,by centrifugation and lysis,followed by washing.A preparation of MET was subjected to size exclusion centrifugation,generating three fractions:< 3 kDa,3-30 kDa,and 30-200 kDa and activities were tested in comparison to crude MET and cell wall in primary cultures of human peripheral blood mononuclear cell(PBMC) as a source of antigen-presenting mononuclear phagocytes.The maturation status of mononuclear phagocytes was evaluated by staining with monoclonal antibodies towards CD14,CD16,CD80 and CD86 and analyzed by flow cytometry.RESULTS:Treatment of PBMC with MET supported maturation of mononuclear phagocytes toward both macrophage and dendritic cell phenotypes.The biological activity unique to the metabolites included a reduction of CD14+ CD16+ pro-inflammatory cells,and this property was associated with the high molecular weight metabolite fraction.Changes were also seen for the dendritic cell maturation markers CD80 and CD86.On CD14dim cells,an increase in both CD80 and CD86 expression was seen,in contrast to a selective increase in CD86 expression on CD14bright cells.The co-expression of CD80 and CD86 indicates effective antigen presentation to T cells and support of T helper cell differentiation.The selective expression of CD86 in the absence of CD80 points to a role in generating T regulatory cells.CONCLUSION:The data show that a primary mechanism of action of GBC30 metabolites involves support of more mature phenotypes of antigen-presenting cells,important for immunological decision-making. | Kathleen F Benson Kimberlee A Redman Steve G Carter David Keller Sean Farmer John R Endres Gitte S Jensen | 2012 | World Journal of Gastroenterology2012，18，16： | 8 |
| 13 | 报告随机对照试验的CONSORT声明修订版:说明与详述(二)显示文摘 | Douglas G. Altman Kenneth F. Schulz David Moher Matthias Egger Frank Davidoff Diana Elbourne Peter C. Gtzsch Thomas Lang 刘雪梅 | 2005 | 中国循证医学杂志2005，5，10： | 8 |
| 14 | Percutaneous endoscopic gastrostomy and gastrooesophageal reflux in neurologically impaired children显示文摘AIM:To investigate the effects of percutaneous endoscopic gastrostomy(PEG) feeding on gastro-oesophageal reflux(GOR) in a group of these children using combined intraluminal pH and multiple intraluminal impedance(pH/MII) . METHODS:Ten neurologically impaired children underwent 12 h combined pH/MII procedures at least 1 d before and at least 12 d after PEG placement. METHODS:Prior to PEG placement(pre-PEG) a total of 183 GOR episodes were detected,156(85.2%) were non-acidic.After PEG placement(post-PEG) a total of 355 episodes were detected,182(51.3%) were nonacidic.The total number of distal acid reflux events statistically significantly increased post-PEG placement(prePEG total 27,post-PEG total 173,P=0.028) and themean distal pH decreased by 1.1 units.The distal reflux index therefore also significantly increased post-PEG [pre-PEG 0.25(0-2) ,post-PEG 2.95(0-40) ].Average proximal pH was lower post-PEG but the within subject difference was not statistically significant(P=0.058) . Median number of non-acid GOR,average reflux height,total acid clearance time and total bolus clearance time were all lower pre-PEG,but not statistically significant. CONCLUSION:PEG placement increases GOR episodes in neurologically impaired children. | Mike Thomson Prithviraj Rao David Rawat Tobias G Wenzl | 2011 | World Journal of Gastroenterology2011，17，2： | 8 |
| 15 | Machine-learned multi-system surrogate models for materials prediction显示文摘Surrogate machine-learning models are transforming computational materials science by predicting properties of materials with the accuracy of ab initio methods at a fraction of the computational cost.We demonstrate surrogate models that simultaneously interpolate energies of different materials on a dataset of 10 binary alloys(AgCu,AlFe,AlMg,AlNi,AlTi,CoNi,CuFe,CuNi,FeV,and NbNi)with 10 different species and all possible fcc,bcc,and hcp structures up to eight atoms in the unit cell,15,950 structures in total.We find that the deviation of prediction errors when increasing the number of simultaneously modeled alloys is<1 meV/atom.Several state-of-the-art materials representations and learning algorithms were found to qualitatively agree on the prediction errors of formation enthalpy with relative errors of<2.5% for all systems. | Chandramouli Nyshadham Matthias Rupp Brayden Bekker Alexander V.Shapeev Tim Mueller Conrad W.Rosenbrock Gábor Csányi David W.Wingate Gus L.W.Hart | 2019 | npj Computational Materials2019，，1： | 8 |
| 16 | Layered intercalated functional materials based on efficient utilization of magnesium resources in China显示文摘Mg-based layered intercalated functional materials of the layered double hydroxide type are a significant class of magnesium compounds.Based on long-term studies of these materials in the State Key Laboratory of Chemical Resource Engineering in Beijing University of Chemical Technology,two principles of 'using the intended application of a material as a guide to its structure design and synthesis process' and 'the design of controlled intercalation processes in the light of future production processing requirements' have been developed.To achieve these objectives,the composition of the host layers and guest interlayer anions was tailored at the microlevel,while the mesostructure and macrostructure were controlled to fabricate different kinds of Mg-based layered intercalated functional materials.These materials have diverse applications in key areas such as catalysis,the environment,and construction,and as polymer additives.Therefore,China's magnesium resources may be utilized more efficiently for the benefit of society. | David G EVANS | 2010 | Science China Chemistry2010，53，7： | 7 |
| 17 | 基于模式匹配及BLT方程的腔体内场线耦合计算方法研究显示文摘金属腔体内的场线耦合是电磁兼容领域的一个重要的问题,基于模式匹配及BLT方程理论,该文提出一种计算带孔阵腔体内场线耦合的方法。将外部激励源对腔体内传输线的耦合分解为孔腔耦合和场线耦合两个过程,腔体内任意点的场强由模式匹配理论及矩量法计算得到,腔体内的场线耦合由Agrawal模型构建BLT方程进行计算。与测试数据对比得出,模式匹配理论可以准确计算腔体内部电磁场。与CST数值仿真数据对比得到,该方法可以准确计算任意入射波激励下线缆终端负载上的电流响应且计算效率高,可用于腔体内场线耦合的研究。 | 任丹 杜平安 陈珂 肖培 Michelson G David | 2017 | 电子与信息学报2017，39，8： | 7 |
| 18 | High-throughput screening of mouse gene knockouts identifies established and novel skeletal phenotypes显示文摘Screening gene function in vivo is a powerful approach to discover novel drug targets. We present high-throughput screening(HTS) data for 3 762 distinct global gene knockout(KO) mouse lines with viable adult homozygous mice generated using either gene-trap or homologous recombination technologies. Bone mass was determined from DEXA scans of male and female mice at 14 weeks of age and by microCT analyses of bones from male mice at 16 weeks of age. Wild-type(WT) cagemates/littermates were examined for each gene KO. Lethality was observed in an additional 850 KO lines. Since primary HTS are susceptible to false positive findings, additional cohorts of mice from KO lines with intriguing HTS bone data were examined. Aging,ovariectomy, histomorphometry and bone strength studies were performed and possible non-skeletal phenotypes were explored. Together, these screens identified multiple genes affecting bone mass: 23 previously reported genes(Calcr, Cebpb, Crtap, Dcstamp, Dkk1, Duoxa2, Enpp1, Fgf23, Kiss1/Kiss1 r, Kl(Klotho),Lrp5, Mstn, Neo1, Npr2, Ostm1, Postn, Sfrp4, Slc30a5, Slc39a13, Sost, Sumf1, Src, Wnt10b), five novel genes extensively characterized(Cldn18, Fam20 c, Lrrk1, Sgpl1, Wnt16), five novel genes with preliminary characterization(Agpat2, Rassf5, Slc10a7, Slc26a7, Slc30a10) and three novel undisclosed genes coding for potential osteoporosis drug targets. | Robert Brommage Jeff Liu Gwenn M Hansen Laura L Kirkpatrick David G Potter Arthur T Ss Brian Zambrowicz David R Powell Peter Vogel | 2014 | Bone Research2014，2，3： | 7 |
| 19 | 报告随机对照试验的CONSORT声明修订版:说明与详述(四)显示文摘Douglas G. Altman1, Kenneth F. Schulz2, David Moher3, Matthias Egger4, Frank Davidoff5, Diana Elbourne6, Peter C. Gtzsch7, Thomas Lang8 for the CONSORT | Douglas G. Altman Kenneth F. Schulz David Moher Matthias Egger Frank Davidoff Diana Elbourne Peter C. Gtzsch Thomas Lang 刘雪梅 | 2005 | 中国循证医学杂志2005，5，12： | 7 |
| 20 | 偶氮苯磺酸衍生物的光致顺反异构化机理显示文摘基于密度泛函理论(DFT)中的B3LYP方法,在6-311++G(d,p)水平上全优化得到了3,3′-偶氮苯磺酸(3,3′-AbS)在S0和T1态顺反异构化机理.在S0态存在两种异构化途径:绕角NNC反转和绕NC键旋转相结合的形式和单纯的绕CNNC二面角旋转形式,两种异构化途径的能垒分别为94.2和124.3kJ·mol-1.有必要指出的是,在反转与旋转结合的途径上存在二次过渡态.在T1态上仅存在旋转途径且其能垒为21.1kJ·mol-1.采用含时密度泛函理论(TD-DFT),在B3LYP/6-311++G(d,p)水平上,沿着基态的两种异构化途径计算得到了T1,S1,T2和S2态的垂直激发的势能剖面,分析了可能的光致异构化途径.当激发光波长为330nm时,反应物分子被激发到S2态,然后弛豫到较低的能态S1发生异构化反应,旋转途径存在两条活化途径:(1)沿着S1/S0的圆锥交叉点衰变到产物;(2)由S1态弛豫到T1态后,在S0-T1-S0的区域发生异构化,再转化到产物.计算结果表明,3,3′-AbS通过反转和旋转的结合形式实现在S0态的异构化,而被激发后倾向于沿着旋转坐标作为其主要的异构化途径. | 朱玥 蒲敏 何静 EVANS David G | 2009 | 物理化学学报2009，25，11： | 7 |
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