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1.Wei-BingZhang*,QianQu,andKangLai,High-MobilityTransportAnisotropyinFew-LayerMoO3anditsOrigin,ACSAppl.Mater.Inter.9,1702(2017)(SCI，影响因子：8.097,一区)
2.Wei-BingZhang*,Long-JunXiangandHai-binLi,TheoreticalperspectiveofenergyharvestingpropertiesofatomicallythinBiI3,J.Mater.Chem.A4,19086(2016)(SCI，影响因子：9.931，一区)
3.Wei-BingZhang*,QianQu,PengZhuandChi-HangLam*,Robustintrinsicferromagnetismandhalfsemiconductivityinstabletwo-dimensionalsingle-layerchromiumtrihalides.J.Mater.Chem.C,3,12457(2015).(SCI，影响因子：5.976，一区)
4.Wei-BingZhang*,Zhi-BoSongandLiu-MingDou,Thetunableelectronicstructureandmechanicalpropertiesofhalogenatedsilicene:afirst-principlesstudy.J.Mater.Chem.C3,3087(2015).(SCI，影响因子：5.976，一区)
5.WeiyangYu*,ChunYaoNiu,ZhiliZhu,XiangfuWangandWei-BingZhang*,AtomicallythinbinaryV-Vcompoundsemiconductor:afirst-principlesstudy.J.Mater.Chem.C4,6581(2016).(SCI，影响因子：5.976，一区)
6.LinfengFei,ShuijinLei,Wei-BingZhang,WeiLu,ZiyuanLin,ChiHangLam,YangChai*,andYuWang*,DirectTEMObservationsonGrowthMechanismsofTwo-DimensionalMoS2Flakes.NatureCommun.7,12206(2016).(理论负责，SCI,影响因子:11.329，一区)
7.MingXu,LinfengFei,WeibingZhang,TaoLi,WeiLu,NianZhang,YanqingLai*,ZhianZhang,JingFang,KaiZhang,JieLi,HaitaoHuang*,TailoringAnisotropicLi-IonTransportTunnelsonOrthogonallyArrangedLi-RichLayeredOxideNanoplatesTowardHigh-PerformanceLi-IonBatteries.NanoLett.17,1670(2017).(理论负责，SCI,影响因子:13.779，一区)
8.KangLai,Chang-LinYan,Lin-QingGao,andWei-BingZhang*,AI3(A=As,Sb)SingleLayersandTheirvdWHeterostructureforPhotocatalysisandSolarCellApplications.J.Phys.Chem.C122,7656(2018).(SCI二区)
9.KangLai,HongxingLi,Yuan-KaiXu,Wei-BingZhang*,JiayuDai,AchievingadirectbandgapandhighpowerconversionefficiencyinanSbI3/BiI3type-IIvdWheterostructureviainterlayercompressionandelectricfieldapplication.Phys.Chem.Chem.Phys.21,2619(2019).(SCI二区)
10.KuiHuang,KangLai,Chang-LinYan,andWei-BingZhang*,Stabilityandcarriermobilityoforganic-inorganichybridperovskiteCH3NH3PbI3intwo-dimensionallimit.J.Chem.Phys.147,164703(2017).(SCI二区)
11.Wei-BingZhang*,ChuanChen,Tuningmetal-grapheneinteractionbynon-metalintercalation:acasestudyofthegraphene/oxygen/Ni(111)system.J.Phys.D:Appl.Phys.48,015308(2015).(SCI二区)
12.Wei-BingZhang*,ChuanChen,andPing-YingTang,First-principlesstudyforstabilityandbindingmechanismofgraphene/Ni(111)interface:RoleofvdWinteraction.J.Chem.Phys.141,044708(2014).(SCI二区)
13.WeiyangYu,ZhiliZhu,ShengliZhang,XiaolinCai,XiangfuWang,Chun-YaoNiu*,andWei-BingZhang*,TunableelectronicpropertiesofGeSe/phosphoreneheterostructurefromfirst-principlesstudy.Appl.Phys.Lett.109,103104(2016).(SCI,影响因子：3.142，二区)
14.KangLai,Wei-BingZhang*,FaZhou,FanZengandBi-YuTang*,Bendingrigidityoftransitionmetaldichalcogenidemonolayersfromfirst-principles.J.Phys.D:Appl.Phys.49185301(2016).(SCI,二区)
15.QianQu,Wei-BingZhang*,KuiHuang,andHuai-MinChen,Electronicstructure,opticalpropertiesandbandedgesoflayeredMoO3:Afirst-principlesinvestigation，Comp.Mater.Sci.130,242(2017).(SCI,三区)
16.Wei-BingZhang*,ShuguangChen,andKaiZeng,TuningtheCrystalShapeofMaterialsbyChemicalPotential:ACombinedTheoreticalandExperimentalStudyforNiSe2,RSCAdv.,4,13395(2014).(SCI三区)
17.Wei-BingZhang*,JieLi,Xin-HaiLiu,andBi-YuTang*,ElectronicStructureandThermodynamicPropertiesofMilleriteNiSfromFirstPrinciples:ComplexFermiSurfaceandLargeThermalExpansionCoefficient,Comp.Mater.Sci.83,412(2014).(SCI三区)
18.Wei-BingZhang*,ChuanChen,andShun-YingZhang，EquilibriumCrystalShapeofNiFromFirstPrinciples,J.Phys.Chem.C17,21274(2013).(SCI二区)
19.Wei-BingZhang*,JieLi,andBi-YuTang,Roleofelectroniccorrelationinhigh-lowtemperaturephasetransitionofhexagonalNickelSulfide:AcomparativeDensityFunctionalTheorystudywithandwithoutcorrectionforon-siteCoulombinteraction,J.Chem.Phys.138,244703(2013).(SCI二区)
20.Wei-BingZHANG*,ChuanCHEN,andHai-QingXIE，AComparativeDensity-FunctionalTheoryInvestigationofOxygenAdsorptiononSteppedNiSurfaces3(hkl)×(111)[hkl=(111);(100);(110)]:RoleofTerraceOrientation,J.Phys.Soc.Jpn.82,074709(2013).(SCI三区)
21.Wei-BingZhangandBi-YuTang,SurfaceAdsorptionPhaseDiagramofO/Ni(110)system:Anabinitoatomisticthermodynamicsinvestigation,Appl.Phys.Lett.94,091901(2009).(SCI,二区)
22.Wei-BingZhangandBi-YuTang,StabilityofMgO(111)PolarSurface:EffectoftheEnvironment,J.Phys.Chem.C112,3327(2008).(SCI二区)
23.Wei-BingZhangandBi-YuTang,StabilityofthePolarNiO(111)surface,J.Chem.Phys.128,124703(2008).(SCI二区)
24.Wei-BingZhang,Xiao-BingXiao,Wei-YangYu,NaWang,andBi-YuTang,ElectronicstructureandFermisurfacecharacterofLaNiPOfromfirstprinciples,Phys.Rev.B7,214513(2008).SelectedasPhys.Rev.BKaleidoscopeImages.(SCI二区)
25.Wei-BingZhang,Yu-LinHu,Ke-LiHan,andBi-YuTang,PressureDependenceofExchangeInteractionsinNiO,Phys.Rev.B74，054421(2006).(SCI二区)
26.Wei-BingZhang,Yu-LinHu,Ke-LiHan,andBi-YuTang,StructuralDistortionandElectronicPropertiesofNiOunderHighPressure:AnabinitioGGA+UStudy.J.Phys.:Condens.Matter18,9691(2006).(SCI三区)
27.Wei-BingZhangandBi-YuTang,First-principlesstudiesoftheoxygenadsorptiononunreconstructedandreconstructedNi(110)surfaces,Surf.Sci.603,1002(2009).SCI
28.Wei-BingZhang,Yong-HeDeng,Yu-LinHu,Ke-LiHanandBi-YuTang，StructuraldistortionofB1-structuredMnOandFeO,SolidStateCommun.142,6(2007).SCI
29.Wei-BingZhang,NaYu,Wei-YangYuandBi-YuTang,StabilityandMagnetismofVacancyinNiO:AGGA+UStudy,Eur.Phys.J.B64,153(2008).SCI
30.ZengFan,ZhangWei-Bing*,andTangBi-Yu*,ElectronicstructuresandelasticpropertiesofmonolayerandbilayertransitionmetaldichalcogenidesMX2(M=Mo,W;X=O,S,Se,Te):Acomparativefirst-principlesstudy,Chin.Phys.B24,097103(2015).SCI
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