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(1)XiangpengKong,LeiCai,JianzhongFan,LiliLin*,Structure-propertyrelationshipofphosphineoxidebasedthermallyactivateddelayedfluorescencemolecules:First-principlesstudy.Org.Electron.2018,59,7-14.
(2)JianzhongFan,YuchenZhang,YongZhou,LiliLin*,ChuankuiWang*,ExcitedStatePropertiesofaThermallyActivatedDelayedFluorescenceMoleculeinSolidPhaseStudiedbyQuantumMechanics/MolecularMechanicsMethod.J.Phys.Chem.C,2018,122,2358-2366.
(2)JianzhongFan,LiliLin*,ChuankuiWang*,ExcitedStatePropertiesofNon-dopedThermallyActivatedDelayedFluorescenceEmitterswithAggregation-InducedEmission:aQM/MMstudy.J.Mater.Chem.C,2017,5,8390-8399.
(3)JianzhongFan,LiliLin*,ChuankuiWang*,MolecularStackingEffectonPhotoluminescenceQuantumYieldandChargeMobilityofOrganicSemiconductors.Phys.Chem.Chem.Phys.2017,19,30147-30156.
(4)JianzhongFan,LeiCai,LiliLin*,Chuan-KuiWang*,ExcitedStateDynamicsforHybridizedLocalandChargeTransferStateFluorescentEmitterwithAggregationInducedEmissioninSolidPhase:AQM/MMStudy.Phys.Chem.Chem.Phys.2017,19,29872-29879.
(5)LiliLin,ZhongjieWang*,JianzhongFan,ChuankuiWang*,TheoreticalInsightsontheElectroluminescentMechanismofThermallyActivatedDelayedFluorescenceEmitters,Org.Electron.,2017,41,17-25.
(6)LiliLin#,JianzhongFan#,LeiCai,ChuankuiWang*,TheoreticalPerspectiveforInternalQuantumEfficiencyofThermallyActivatedDelayedFluorescenceEmitterinSolidPhase:AQM/MMStudy.Org.Electron.,2017,51,349-356.
(7)LiliLin,JianzhongFan,LeiCai,ChuankuiWang*,TheoreticalPerspectiveoftheExcitedStateIntramolecularProtonTransferforaCompoundwithAggregationInducedEmissionintheSolidPhase.RSCAdv.,2017,7(70),44089-44096.
(8)JianzhongFan,LeiCai,LiliLin*,ChuankuiWang*,DynamicsofExcitedStatesforFluorescentEmitterswithHybridizedLocalandCharge-TransferExcitedStateinSolidPhase:AQM/MMStudy,J.Phys.Chem.A,2016,120,9422-9430.
(9)JianzhongFan,LiliLin*,ChuankuiWang*,ModulatingExcitedStatePropertiesofThermallyActivatedDelayedFluorescenceMoleculesbyTuningtheConnectingPattern,Theor.Chem.Acc.,2016,135,169.
(10)LiliLin,JianzhongFan,LeiCai,ChuankuiWang*,ExcitedStateDynamicsofNew-typeThermallyActivatedDelayedFluorescenceEmitters:TheoreticalViewofLight-EmittingMechanism.Mol.Phys.,2018,116,19-28.
(11)LeiCai,JianzhongFan,LiliLin*,ChuankuiWang*,InfluenceofDonorandAcceptorGroupsontheS-TEnergyGapforThermallyActivatedDelayedFluorescenceEmitters,Mol.Phys.,2017,7,809-814.
(12)LiliLin*,JianzhongFan,SupuJiang,ZhongjieWang*,ChuankuiWang,TemperatureDependenceofElectronMobilityinN-typeOrganicMolecularCrystals：TheoreticalStudy.Chem.Phys.Lett.,2017,688,19-25.
(13)JianzhongFan,LiliLin*,ChuankuiWang*,DecreasingtheSinglet-TripletGapforThermallyActivatedDelayedFluorescenceMoleculesbyStructuralModificationontheDonorFragment:First-principlesStudy,Chem.Phys.Lett.,2016,652,16-21.
(14)JianzhongFan,LeiCai,LiliLin*,ChuankuiWang*,UnderstandingtheLight-emittingMechanismofanX-shapeOrganicThermallyActivatedDelayedFluorescenceMolecule:First-principlesStudy,Chem.Phys.Lett.,2016,664,33-38.
(15)JianzhongFan,XinWang,LiliLin*,ChuankuiWang*,EfficientModulationofOpticalandElectricalPropertiesofX-shapedThermallyActivatedDelayedFluorescenceEmittersbySubstitution,J.Mol.Model.,2016,22,173.
(16)JianzhongFan,ShuaiQiu,LiliLin*,ChuankuiWang*,First-PrinciplesInvestigationonTriazineBasedThermallyActivatedDelayedFluorescenceEmitters,ChineseJ.Chem.Phys.,2016,29(3),291-296.
(17)LeiCai,JianzhongFan,XiangpengKong,LiliLin*,ChuankuiWang*,LuminescentPropertiesofThermallyActivatedDelayedFluorescenceMoleculewithIntramolecular-InteractionbetweenDonorandAcceptor.ChinesePhys.B2017,26,118503.
(18)MinglangWang,JianzhongFan,LiliLin*,InfluenceofElectronDonatingAbilityonReverseIntersystemCrossingRateforOneKindofThermallyActivatedDelayedFluorescenceMolecules.ChineseJ.Chem.Phys.,2018,Accepted.
(19)LiliLin,XinLi,GuangjunTian,HuaGeng,ZhigangShuai*,YiLuo,First-principlesInvestigationsontheAnisotropicChargeTransportin4,4′-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1'-biphenylSingleCrystal,TheoreticalChemistryAccounts,2014,133,1551.
(20)LiliLin,JunJiang,YiLuo*,ElasticandInelasticElectronTransportinMetal-Molecule(s)-MetalJunctions,PhysicaE,2013,47,167-187.
(21)WeiHu,GuangjunTian,SaiDuan,LiliLin,YongMa,YiLuo*,Vibrationalidentificationforconformationsoftrans-1,2-bis(4-pyridyl)ethyleneingoldmolecularjunctions,ChemicalPhysics,2015,453-454,20-25.
(22)BoXu,HainingTian,LiliLin,DepingQian,HongChen,JinbaoZhang,NickVlachopoulos,GerritBoschloo,YiLuo,FenglingZhang,AndersHagfeldt,LichengSun*,IntegratedDesignofOrganicHoleTransportMaterialsforEfficientSolid-stateDye-SensitizedSolarCells,AdvancedEnergyMaterials,2014,5(3),1401185.
(23)A.Ségerie,L.L.Lin,V.Liégeois,Y.LuoandB.Champagne*,EffectsoftheBasisSetandoftheExchange-CorrelationFunctionalontheInelasticElectronTunnelingSignaturesof1,4-benzenedithiol,SpectrochimicaActaPartA:MolecularandBiomolecularSpectroscopy,2014,119,34.
(25)A.Ségerie,V.Liégeois,B.Champagne*,L.L.LinandY.Luo,TheoreticalInsightintotheInelasticElectronTunnelingSpectraofanAnilDerivative,JournalofPhysicalChemistryA,2013,117,12783.
(26)LiliLin,HuaGeng,ZhigangShuai*andYiLuo,TheoreticalInsightsintotheChargeTransportinPeryleneDiimidesBasedn-typeOrganicSemiconductors,OrganicElectronics,13,2763-2772,(2012).
(27)LiliLin,ChuankuiWangandYiLuo*,InelasticElectronTunnelingSpectroscopyofGold-Benzenedithiol-GoldJunctions:AccurateDeterminationofMolecularConformation,ACSNano,5,2257-2263,(2011).
(28)LiliLin,JunJiang,YiLuo*,ElasticandInelasticElectronTransportinMetal-Molecule(s)-MetalJunctions,PhysicaE,47,167-187,(2013).
(29)LiliLin,BinZou,ChuankuiWangandYiLuo*,AssignmentsofInelasticElectronTunnelingSpectraofSemifluorinatedAlkanethiolMolecularJunctions,JournalofPhysicalChemistryC,115,20301-20306,(2011).
(30)LiliLin,XiunengSong,JiancaiLeng,ZongliangLi,YiLuoandChuankuiWang*,DeterminationoftheConfigurationofaSingleMoleculeJunctionbyInelasticElectronTunnelingSpectroscopy,J.Phys.Chem.C,114,5199-5202,(2010).
(31)LiliLin,XiunengSong,YiLuoandChuankuiWang*,FormationandElectronicTransportPropertiesofBimolecularJunctionsBasedonAromaticCoupling,J.Phys.:Condens.Matter,22,325102-325107,(2010).
(32)LiliLin,JiancaiLeng,XiunengSong,ZongliangLi,YiLuoandChuankuiWang*,EffectofAromaticCouplingonElectronicTransportinBimolecularJunctions,J.Phys.Chem.C,113,14474-14477,(2009).
(33)JiancaiLeng,LiliLin,XiunengSong,ZongliangLi,YiLuoandChuankuiWang*,OrientationofDecanethiolMoleculesinSelf-AssembledMonolayersDeterminedbyInelasticElectronTunnelingSpectroscopy,J.Phys.Chem.C,113,18353-18357,(2009).
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