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1.ZhangG.,SunP.,ShangY.,YangZ.-D.,ZengX.C.*“Electronicandtransportpropertiesofcarbonandboron-nitrideferrocenenanopeapods”J.Mater.Chem.C,第2卷,10017-10030页,2014.（SCI收录，影响因子5.256，被引6次）
2.ZhangG.,ZhouR.,ZengX.C.*“CarbonnanotubeandboronnitridenanotubehostedC60-Vnanopeapods”J.Mater.Chem.C,第1卷,4518-4526页,2013.（SCI收录，影响因子5.256，做了杂志封面，被引7次）
3.ZhangG.,ChenK.,ChenH.,*YaoJ.,ShaikS.“WhatfactorscontrolO2bindingandreleasethermodynamicsinmononuclearrutheniumwateroxidationcatalysts?theoreticalexploration”Inorg.Chem.,第52卷,5088-5096页,2013.（SCI收录，影响因子4.857，被引10次）
4.ZhangG.,*PeiL.,YuJ.,ShangY.,ZhangH.,LiuB.“Transportpropertiesofnanowireswithalternatingorganosilanyleneandoligoethenyleneunits”Theor.Chem.Acc.,第132卷,1386(1-7)页,2013.（SCI收录，影响因子2.903，被引1次）
5.ZhangG.,ZhouR.,GaoY.,ZengX.C.*“Silicon-containingmultideckerorganometalliccomplexesandnanowires:adensityfunctionaltheorystudy”J.Phys.Chem.Lett.,第3卷,151-156页,2012.（SCI收录，影响因子8.803，被引4次）
6.ZhangG.,*LiD.,ShangY.,ZhangH.,SunM.,Liu,B.,LiZ.“Transportpropertiesofdoublequantumdotsformedbyferroceneunits”J.Phys.Chem.C,第115卷,5257-5264页,2011.（SCI收录，影响因子4.835，被引4次）
7.ZhangG.,*YuanH.,ZhangH.,ShangY.,SunM.“Theoreticalstudiesonthetransportpropertyofoligosilanewithp-njunction”Inter.J.Quan.Chem.,第111卷,4214-4223页,2011.（SCI收录，影响因子2.920，被引12次）
8.ZhangG.,*QinY.,ZhangH.,ShangY.,SunM.,LiuB.,LiZ.“Electronicstructure-transportpropertyrelationshipsofpolyferrocenylene,polyferrocenylacetylene,andpolyferrocenylsilane”J.Phys.Chem.C,第114卷,9469-9477页,2010.（SCI收录，影响因子4.835，被引11次）
9.ZhangG.,*YuanH.,ZhangH.,ShangY.,SunM.,LiuB.,LiZ.“Theoreticalstudiesofthetransportpropertyofoligosilane”Sci.China.Chem.,第53卷,2571-2580页,2010.（SCI收录，影响因子4.132，被引3次）
10.ZhangG.,PeiY.,MaJ.,*YinK.,ChenC.“Packingstructuresandpackingeffectsonexcitationenergiesofamorphousphaseoligothiophenes”J.Phys.Chem.B,第108卷,6988-6995页,2004.（SCI收录，影响因子4.189,被引51次）
11.ZhangG.,MaJ.,*JiangY.“Charge-dopedandheteroatom-substitutedpolysilane,poly(vinylenedisilanylene),andpoly(butadienylenedisilanylene):electronicstructuresandbandgaps”J.Phys.Chem.B,第109卷,13499-13509页,2005.（SCI收录，影响因子4.189,被引20次）
12.ZhangG.,MaJ.,*WenJ.“Interchainimpactsonelectronicstructuresofheterocyclicoligomersandpolymerscontaininggroup14,15,and16heteroatoms:quantumchemicalcalculationsincombinationwithmoleculardynamicssimulations”J.Phys.Chem.B,第111卷,11670-11679页,2007.（SCI收录，影响因子4.189,被引32次）
13.ZhangG.,MaJ.,*JiangY.“Effectsofsilolecontentanddopingontheelectronicstructuresandexcitationenergiesofsilole/thiophenecooligomers”Macromolecules,第36卷,2130-2140页,2003,（SCI收录，影响因子5.927,被引47次）
14.ZhangG.,ZhangH.,SunM.,LiuY.,PangX.,YuX.,LiuB.,*LiZ.“Substitutioneffectonthegeometryandelectronicstructureoftheferrocene”J.Comput.Chem.,第28卷,2260–2274页,2007.（SCI收录，影响因子4.893,被引21次）
15.ZhangG.,*ZhangH.,LiD.,ChenD.,YuX.,LiuB.,LiZ.“End-substitutioneffectonthegeometryandelectronicstructureofoligoheterocyclics”Theor.Chem.Acc.,第121卷,109-122页,2008.（SCI收录，影响因子2.903,被引6次）
16.LiangX.Y.,ZhangG.,*SunP.,ShangY.,YangZ.-D.,ZengX.C.“Theelectronicandtransportpropertiesof(VBz)n@CNTand(VBz)n@BNNTnanocables”J.Mater.Chem.C,第3卷,4039-4049页,2015.（SCI收录，影响因子5.256，被引3次）
17.SunC.,ZhangG.,*ShangY.,YangZ.-D.,SunX.“ElectronicandtransportpropertiesofPSi@MoS2nanocables”Phys.Chem.Chem.Phys.,第18卷,4333-4344页,2016.（SCI收录，影响因子4.493）
18.GanT.,ZhangG.,*ShangY.,X.,YangZ.-D.,SunX.*“Electronicandtransportpropertiesofthe(VBz)n@MoS2NTnanocable”Phys.Chem.Chem.Phys.,第18卷,4385-4393页,2016.（SCI收录，影响因子4.493，被引1次）
19.PeiL.,ZhangG.,*ShangY.,SunC.,GanT.“Siliconbridge-tunedelectronicstructuresandtransportpropertiesofpolymetallocenes”ActaPhys.-Chim.Sin.,第32卷,2495-2502页,2016.（SCI收录，影响因子0.886）
20.LiangX.Y.,ZhangG.,*ShangY.,YangZ.-D.,ZengX.C.*“Polysilane-wrappedcarbonandboron-nitridenanotubes:effectsofBorPdopingonelectrontransport”J.Phys.Chem.C,第120卷,5741-5754页,2016.（SCI收录，影响因子4.835）
21.JingZ.,LiC.,ZhaoH.,ZhangG.,*HanB.“Dopingeffectofgraphenenanoplateletsonelectricalinsulationpropertiesofpolyethylene:frommacroscopictomolecularscale”Materials,第9卷,680页,2016.（SCI收录，影响因子2.654，被引2次）
22.ShangY.,SunC.,ZhangG.,*YangZ.,WangX.“Electronicandtransportpropertiesof[V(Bz)2]n@SWCNTand[V(Bz)2]n@DWCNTnanocables”RSCAdv.,第6卷,44041-44049页,2016.（SCI收录，影响因子3.840）
23.LiF.,XuY.,YuX.,YuZ.,HeX.,JiH.,DongJ.,SongY.,YanH.,ZhangG.*“Asignalonprotection-displacement-hybridization-basedelectrochemicalhepatitisBvirusgenesequencesensorwithhighsensitivityandpeculiaradjustablespecificity”BiosensorsandBioelectronics,第82卷,212-216页,2016.（SCI收录，影响因子7.780，被引3次）
24.LiF.,XuY.,YuX.,YuZ.,JiH.,SongY.,YanH.,ZhangG.*“Effectoftheduplexlengthonthesensingperformanceofadisplacement-basedelectrochemicalnucleicacidsensorwithanadjustablepointmutationdiscriminationfunction”SensorsandActuatorsB,第234卷,648-657页,2016.（SCI收录，影响因子5.401，被引4次）
25.QinM.,ShangY.,WangX.,ZhangG.*“MgdopingandnativeNvacancyeffectonelectronicandtransportpropertiesofAlNnanowires”Sci.ChinaTech.Sci.,第58卷,832-841页,2015.（SCI收录，影响因子1.719，被引3次）
26.YuJ.,ZhangG.,*ShangY.,WangK.,ZhangH.,SunM.,LiuB.,ZengT.„“TransportpropertiesofCNT/oligosilane/CNTheterojunctions”PhysicaB,第410卷,237-243页,2013.（SCI收录，影响因子1.386，被引7次）
27.YuJ.,ZhangG.,*ShangY.,ZhangH.,YangL.,ZengT.,LiuB.,LiZ.“Rareearthelementdopingeffectonthebondingandthetransportpropertyofδ-MoN”Theor.Chem.Acc.,第128卷,285-293页,2011.（SCI收录，影响因子2.903，被引1次）
28.ShangY.,YangL.,ZhangG.,*ZhangH.,LiuB.“Theoreticalstudiesonorganosiliconoligomerscontainingethenylenemoieties”J.Polym.Res.,第18卷,1889-1902页,2011.（SCI收录，影响因子2.019，被引8次）
29.YangL.,ShangY.,ZhangH.,SunM.,LiuB.,ZhangG.*“Chargedopingeffectonsigma-piconjugatedcopolymers”Sci.China.Chem.,第54卷,975-984页,2011.（SCI收录，影响因子4.132）
30.XiaX.,ZhangH.,ZhangG.*“Theoreticalstudiesofstructuresandspectroscopicpropertiesof[(tpy)(bpy)RuC≡CC6H4R]+(tpy=2,2′:6′,2"-terpyridine,bpy=2,2′-bipyridine;R=F,Cl,H,MeandOMe)”Sci.China.Chem.,第57卷，725-733页,2014.（SCI收录，影响因子：1.719，被引1次）
31.XiaX.,ZhangH.,ZhangG.*“TheoreticalstudiesonthestructuresandspectroscopicpropertiesofN-heterocycliccarbene-pyridine-basedrutheniumsensitizers”Chem.J.Chin.Univer.-Chin.第35卷，1000-1006页,2014.（SCI收录，影响因子：0.954）
32.LiS.,YangZ.-D.,*ZhangG.,ZengX.C.“Electronicandtransportpropertiesofporousgraphenesheetsandnanoribbons:benzo-CMPsandBNcodopedderivatives”J.Mater.Chem.C,第3卷,9637-9650页,2015.（SCI收录，影响因子5.256，被引1次）
33.LiF.,YuZ.,*QuH.,ZhangG.,YanH.,LiuX.,HeX.“AhighlysensitiveandspecificelectrochemicalsensingmethodforrobustdetectionofEscherichiacolilacZgenesequence”BiosensorsandBioelectronics,第68卷,78-82页,2015.（SCI收录，影响因子7.780，被引5次）
34.LiF.,YuZ.,*XuY.,MaH.,ZhangG.,SongY.,YanH.,HeX.“UsingthesynergismstrategyforhighlysensitiveandspecificelectrochemicalsensingofStreptococcuspneumoniaeLyt-1genesequence”AnalyticaChimicaActa,第886卷,175e181页,2015.（SCI收录，影响因子4.950，被引1次）
35.LiF.,YuZ.,*YuX.,ZhangG.,SongY.-B.,YanH.,LiX.-X.“Usingthesynergismstrategyofmulti-redox-modifiedsignalingprobe,backgroundsuppressionandlargesurfaceareaelectrodeforhighlysensitiveandspecificelectrochemicalsensingofspecificDNAsequence”SensorsandActuatorsB,第220卷,1-4页,2015.（SCI收录，影响因子5.401，被引2次）
36.ZhengW.,LiF.,YuZ.,*ZhangG.,ChenY.,LiX.,YanH.“Performanceassessmentofsolventextractioncoupledwithgaschromatography-massspectrometryfortheanalysisofvolatilecomponentsfromSyringaflowers”Anal.Methods,第8卷,3115-3122页,2016.（SCI收录，影响因子1.938）
37.XuY.,LiF.,YuZ.,*ZhangG.,SongY.,YanH.“Adual-probesurface-co-immobilization-basedelectrochemicalsensorforhighlysensitiveandtunablespecificdetectionofadesignatedDNA”SensorsandActuatorsB,第239卷,786-794页,2017.（SCI收录，影响因子5.401，被引1次）
38.ChenK.,ZhangG.,ChenH.,*YaoJ.,DanovichD.,ShaikS.“Spin-orbitcouplingandouter-corecorrelationeffectsinIr-andPt-catalyzedC-Hactivation”J.Chem.TheoryComput.,第8卷,1641-1645页,2012.（SCI收录，影响因子：5.245，被引11次）
39.GaoY.,ShaoN.,ZhouR.,ZhangG.,ZengX.C.*“[CTi72+]:Heptacoordinatecarbonmotif?”J.Phys.Chem.Lett.,第3卷,2264-2268页,2012.（SCI收录，影响因子9.353,被列为2012年中国重大科学发现前20之列，被引8次）
40.CaoH.,MaJ.,*ZhangG.,JiangY.“Borole/thiophenecooligomersandcopolymerswithquinoidstructuresandbiradicalcharacters”Macromolecules,第38卷,1123-1130页,2005.（SCI收录，影响因子5.927,被引53次）
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