简介：采用直接动力学的方法，对多通道反应体系Br＋CH3S（O）CH3进行了理论研究．在BH＆H-LYP／6-311G（2d，2p）水平下获得了优化几何构型、频率及最小能量路径（MEP），能量信息的进一步确认在MC-QCISD（单点）水平下完成．利用正则变分过渡态理论，结合小曲率隧道效应校正（CVT／SCT）方法计算了该反应的两个可行的反应通道在200K～2000K温度范围内的速率常数．在整个反应区间内，生成HBr的反应通道与生成CHa的反应通道存在着竞争，前者是主反应通道，后者是次反应通道．变分效应和小曲率隧道效应对反应速率常数的计算影响都很小．理论计算得到的两个反应通道的反应速率常数与实验值符合得很好．

简介：路易斯底能从CF3SiMe3和包含羰基的混合物催化-trifluoromethyl酒精的形成。-trifluoromethyl白酒能也被用来处于基本条件支持合成，这被发现。

简介：X-rayimagingistheconventionalmethodfordiagnosingtheorthopedicconditionofapatient.ComputerizedTomography(CT)scanningisanotherdiagnosticmethodthatprovidespatient’s3Danatomicalinformation.However,bothmethodshavelimitationswhendiagnosingthewholeleg;X-rayimagingdoesnotprovide3Dinformation,andnormalCTscanningcannotbeperformedwithastandingposture.Obtaining3Ddataregardingthewholeleginastandingpostureisclinicallyimportantbecauseitenables3Danalysisintheweightbearingcondition.Basedontheseclinicalneeds,ahardware-basedbi-planeX-rayimagingsystemhasbeendeveloped;itusestwoorthogonalX-rayimages.However,suchmethodshavenotbeenmadeavailableingeneralclinicsbecauseofthehightcost.Therefore,weproposedawidelyadaptivemethodfor2DX-rayimageand3DCTscandata.Bythismethod,itispossibletothreedimensionallyanalyzethewholeleginstandingposture.TheoptimalpositionthatgeneratesthemostsimilarimageisthecapturedX-rayimage.Thealgorithmverifiesthesimilarityusingtheperformanceoftheproposedmethodbysimulation-basedexperiments.Then,weanalyzedtheinternal-externalrotationangleofthefemurusingrealpatientdata.Approximately10.55degreesofinternalrotationswerefoundrelativetothedefinedanterior-posteriordirection.Inthispaper,wepresentausefulregistrationmethodusingtheconventionalX-rayimageand3DCTscandatatoanalyzethewholelegintheweight-bearingcondition.

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简介：Synthesisofinorganicnanostructureswithspecificsizeandwelldefinedmorphologieshasattractedconsiderableattentionduetotheirsuperiorelectrical,optical,magnetic,andchemical

简介：ＵＳＩＮＧＦＩＮＩＴＥＧＥＯＭＥＴＲＩＥＳＴＯＣＯＮＳＴＲＵＣＴ３－ＰＢＩＢ（２）ＤＥＳＩＧＮＳＡＮＤ３－ＤＥＳＩＧＮＳ￥ＹＡＮＧＢＥＮＦＵ（ＤｅｐａｒｔｍｅｎｔｏｆＭａｔｈｅｍａｔｉｃｓ，ＣｈｅｎｇｄｕＴｅａｃｈｅｒｓＣｏｌｌｅｇｅ，Ｃｈｅｎｇｄｕ...

简介：BSTOdielectricceramicwaspreparedfromSrTiO3andBaTiO3powderssynthesizedbyhydrothermalmethod,aswellasfromBa0.6Sr0.4TiO3powdersynthesizedbyconventionalsolid-statereaction.Theformercanbesinteredatarelativelylowtemperatureof1120℃.CharacterizationbySEMshowedthatthegrainshapesofbothceramicsarecubical,thoughthegrainsizeoftheformerismuchsmaller.Dielectricconstantsmeasuredat20℃wereshowntovarywithfrequencyintherangefrom1kHzto2MHzanddcbiasfield,andfurtherthatthedielectriclossoftheformertobelessthan2×10-3inthefrequencyrangeof20kHzto1MHz,muchsmallerthanthatofthelattersample.Fortheformer,temperaturedependenceofdielectricconstantismuchflatterandthereexistsanextendedphasetransitiondiffusioncoveringawidetemperaturerangeofCurietemperatureTc.Thesmallergrainsizeoftheformerdepressesthedcbiaselectricalfielddependenceofdielectricconstant.Thetunabilityis7%underabiasfieldof0.6kV/mmdc.

简介：利用Gaussian-94计算程序中的B3LYP方法,在6-311+G(2d)6d基组下,对Si5,Si5H3,Si5H6,Si5Li3和Si5Na3原子簇的几何结构进行优化和频率计算.结果表明,Si5原子簇中最稳定的具有D3h对称性的结构中,位于同一平面上的3个Si原子确实具有剩余的成键能力,可以与3个H,Li,Na原子和6个H原子形成稳定的化合物.研究还发现,虽然H,Li和Na都属同一主族,但它们与Si5原子簇中Si原子的键连方式却不同,而且它们的加入,对Si5原子簇的'三角双锥'结构也有不同的影响.

简介：Temperature-dependentphotoluminescencecharacteristicsoforganic-inorganichalideperovskiteCH3NH3PbI3-xClxfilmspreparedusingatwo-stepmethodonZnO/FTOsubstrateswereinvestigated.Surfacemorphologyandabsorptioncharacteristicsofthefilmswerealsostudied.Scanningelectronmicroscopyrevealedlargecrystalsandsubstratecoverage.Theorthorhombic-to-tetragonalphasetransitiontemperaturewas140K.Thefilms’excitonbindingenergywas77.6±10.9meVandtheenergyofopticalphononswas38.8±2.5meV.TheseresultssuggestthatperovskiteCH3NH3PbI3-xClxfilmshaveexcellentoptoelectroniccharacteristicswhichfurthersuggeststheirpotentialusageinperovskitebasedoptoelectronicdevices.

简介：让M是紧缩的orientable无法缩减的3-manifold，和F是在把M切成二manifoldsM1和M2的M的必要连接关上的表面。如果Mi有最小的Heegaard切开Mi=$V_i\cup_{H_i}$V_i\cup_{H_i}有d(H1)的Wi+d(H2)2(g(M1)+g(M2)？g(F))+1，然后g(M)=g(M1)+g(M2)？g(F)。

简介：TwopossiblereactionmechanismsofVS~+(~3∑~-,~1Γ)withCOinthegasphasehavebeenstudiedbyusingB3LYP/TZVPandCCSD(T)/6-311+G(3dr,3pd)methods:theO/Sexchangereaction(VS~++CO→VO~++CS)andtheS-transferreaction(VS~++CO→V~++COS).Thetworeactionsproceedviatwo-stepandone-stepmechanism,respectively.ThebarriersofthetripletandsingletPESsare30.6and50.9kcal/mol,respectively,forO/Sexchangereactionand7.3and50.2kcal/mol,respectively,fortheS-transferreaction.Theresultsindicatethatthetripletgroundstatereactionismorefavorable,andtheS-transferreactionismorefavorablethantheO/Sexchangereaction,whichisingoodagreementwiththeexperimentalobservation.

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简介：Inthisnotesomerecurrencerelationsforthedimensionsofthesplinespacesonsocalled0-starsarepresented.

简介：Generally,ROSareregardedashostdefensemoleculesthatarereleasedbyneutrophilstodestroyexogenouspathogenssuchasbacteriaandtoactassecondarymessengersinsignaltransduction.However,increasedproductionofROSisalsoinvolvedininducingpathophysiologicalchangessuchasapoptosis,cellcycledisruption,andnecrosis.Forthisreason,inductionofROS-mediateddamageincancercellsbypharmacologicalagentsthateitherpromoteROSgenerationordisablethecellularantioxidantsystemisconsideredapotentialtherapeuticstrategyforpreferentiallykillingcancercells[1].

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简介：P1(G)是指这样的图：G中的所有k路作为P1(G)的顶点集，两个不同的顶点在Pk(G)中邻接当且仅当它们所对应的两条k路的并为G中的(k+1)路或k圈，那么，完美图猜想对于路图P3（G)是成立的。

简介：TheinhomogeneityinacongrunetLiTaO3crystalhasbeenobservedbytransmissionsynchrotrontopography.ManyextraordinaryregionsexistincongruentLiTaO3crystalandtheyoftenshowdiffractionintensitydifferentfromthatofordinaryregionsinsynchrotrontopographs.DifferentialthermalanalysisindiatesthattheCurietemperatureoftheextraordinaryregionislowerthanthatofordinaryregion,andtheextraordinaryregionisreallyahighdefectdensityregion.Thediffractioncontrastoftheextraordinaryregioninsynchrotrontopographsisexplainedqualitativelybyacalculationattheselectedwavelength.2001PublishedbyElsevierScienceB.V.

简介：Thenew-typetractionboundaryintegralequationsdevelopedbyHuandwithnohypersingularintegralareappliedtoanalysisof3Dfinitecrackedbodies.Anumericalalgorithmforgeneral3Dproblemsandasemi-analyticaloneforaxisymmetricproblemsarepresented.Someexamplesofthickplatesandcylindricalcolumnsincludingpenny-shapedcrack(s),andrectangularplatesincludinganellipticalcracknormaltothesurfaceareanalyzed.Thecomparisonbetweenpresentresultsandthoseinliteratureshowsthehighaccuracyandeffectivenessofthepresentmethod.

简介：Wegiveadetaileddescriptionofnonconstantharmonicfunctionsonthelevel3SierpinskigasketThenweextendthemethodonβ-setwith1/3<β<1/2.

简介：FurfuralinaqueoussolutionwastreatedbyUV/O3method.Theresultsshowthattheremovalrateoffurfuralisseverelyenhancedandthesynergismphenomenonappearswhenultravioletandozonearepresenttogether.TheinfluencesofexperimentalparameterssuchaspH,theintensityoflightandthenegative-positiveionsonfurfuraldegradationwereinvestigated.Theresultsindicatethatfurfural(300mg/L)isalmostcompletelydegradedafter3hundertheoptimumconditions.TheintermediateinthefurfuraldegradationwascharacterizedbyGC-MSandIRspectrumandthedegradationmechanismoffurfuralbyUV/O3technologywasproposed.