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K.Song,S.-M.BaiandQ.Shi*,“Atimedomaintwo-particleapproximationtocalculatetheabsorptionandcirculardichroismlineshapesofmolecularaggregates”,J.Chem.Phys.143,064109(2015).
Y.Liu,H.Liu,K.Song,Y.Xu,andQ.Shi*,“TheoreticalStudyofProtonCoupledElectronTransferReactions:TheEffectofHydrogenBondBendingMotion”,J.Phys.Chem.B119,8104-8114(2015).
L.-Z.SongandQ.Shi*,“Anewapproachtocalculatechargecarriertransportmobilityinorganicmolecularcrystalsfromimaginarytimepathintegralsimulations”,J.Chem.Phys.142,174103(2015).
S.-M.Bai,K.Song,andQ.Shi*,“EffectsofDifferentQuantumCoherenceonthePump-ProbePolarizationAnisotropyofPhotosyntheticLight-HarvestingComplexes:AComputationalStudy”,J.Phys.Chem.Lett.6,1954-1960(2015).
R.-H.Zheng,W.-M.Wei,andQ.Shi,“Atheoreticalstudyofsum-frequencygenerationforchiralsolutionsnearelectronicresonance”,Phys.Chem.Chem.Phys.17,20296-20300(2015).
R.-H.Zheng,W.-M.Wei,andQ.Shi,“Theoreticalinvestigationofquadrupolecontributionstosurfacesum-frequencyvibrationalspectroscopy”,Phys.Chem.Chem.Phys.17,9068-9073(2015).
S.-M.Bai,W.-W.Xie,andQ.Shi*,“ANewTrajectoryBranchingApproximationToPropagatetheMixedQuantum-ClassicalLiouvilleEquation”,J.Phys.Chem.A118,9262-9271(2014).
R.-H.Zheng,W.-M.Wei,L.-L.ZhuandQ.Shi“TheoreticalstudyoftheresonanceRamanspectraformeso-tetrakis(3,5-di-tertiarybutylphenyl)-porphyrin.”,Spectrochimicaacta.A133,707-13(2014).
R.-H.Zheng,W.-M.Wei,H.Liu,Y.-Y.JingandQ.Shi,“Theoreticalstudyofsum-frequencyvibrationalspectroscopyonlimonenesurface”,J.Chem.Phys.140,104702(2014).
W.-W.Xie,Y.Xu,L.-L.Zhu,andQ.Shi*,“Mixedquantumclassicalcalculationofprotontransferreactionrates:Fromdeeptunnelingtooverthebarrierregimes”,J.Chem.Phys.140,174105(2014).
H.Liu,L.–L.Zhu,S.-M.Bai,andQ.Shi*,“Reducedquantumdynamicswitharbitrarybathspectraldensities:Hierarchicalequationsofmotionbasedonseveraldifferentbathdecompositionschemes”,J.Chem.Phys.140,134106(2014).
S.-M.Bai,W.-W.Xie,andQ.Shi*,“Calculationofabsorptionspectrainvolvingmultipleexcitedstates:ApproximatemethodsbasedonthemixedquantumclassicalLiouvilleequation”,J.Chem.Phys.140,084105(2014).
L.-L.Zhu,H.Liu,andQ.Shi*,"Anewmethodtoaccountforthedifferencebetweenclassicalandquantumbathsinquantumdissipativedynamics",New.J.Phys.Inpublication.
W.-W.Xie,S.-M.Bai,L.-L.Zhu,andQ.Shi*,"CalculationofElectronTransferRatesUsingMixedQuantumClassicalApproaches:NonadiabaticLimitandBeyond",J.Phys.Chem.A117,6196–6204(2013)
Y.-Y.Jing,L.-P.Chen,S.-M.Bai,andQ.Shi*,"Equilibriumexcitedstateandemissionspectraofmolecularaggregatesfromthehierarchicalequationsofmotionapproach",J.Chem.Phys.138,045101(2013).
L.-L.Zhu,H.Liu,W.-W.Xie,andQ.Shi*,"Explicitsystem-bathcorrelationcalculatedusingthehierarchicalequationsofmotionmethod",J.Chem.Phys.137,194106(2012).
Z.-Z.Xu,Q.Liao,Q.Shi,H.-L.Zhang,J.-N.Yao,andH.-B.Fu*,"Low-ThresholdNanolasersBasedonSlab-NanocrystalsofH-AggregatedOrganicSemiconductors",Adv.Mater.24,OP216-OP220(2012).
H.-XLi,*R.-H.Zheng,andQ.Shi*,"TheoreticalStudyofChargeCarrierTransportinOrganicSemiconductorsofTetrathiafulvaleneDerivatives",J.Phys.Chem.C116,11886–11894(2012).
C.-J.Yao,R.-H.Zheng,Q.Shi,Y.-W.Zhong*,andJ.-N.Yao,"1,4-Benzene-bridgedcovalenthybridoftriarylamineandcyclometalatedruthenium:anewtypeoforganic–inorganicmixed-valentsystem",Chem.Comm.48,5680-5682(2012).
Y.-YSun,R.-H.Zheng,andQ.Shi*,"TheoreticalStudyofRamanSpectraofMethanolinAqueousSolutions:Non-CoincidentEffectoftheCOStretch",J.Phys.Chem.B116,4543–4551(2012).
C.Zhang,Y.-LYan,Y.-Y.Jing,Q.Shi,Y.-S.Zhao*,andJ.-N.Yao*,"One-DimensionalOrganicPhotonicHeterostructures:RationalConstructionandSpatialEngineeringofExcitonicEmission",Adv.Mater.24,1703–1708(2012).
X.-Q.Cao,S.-M.Bai,Y.-S.Wu,Q.Liao,Q.Shi,H.-B.Fu*,J.-N.Yao*,"Self-assemblyoftwistedtetrachloroperylenediimidechromophoresintotwodimensionalbrick-stoneaggregates:excitondynamicsandphotoconductivity",Chem.Comm.48,6402-6404(2012).
R.-HZheng,W.-MWei*,Y.-Y.Sun,QiangShi*,"TheoreticalstudyonresonanceRamanscatteringforC60moleculesinbenzenesolutions",Vib.Spectrosc.58,133-138(2012).
Y.-YJing,R.–H.Zheng,H.–X.Li,andQ.Shi*,"TheoreticalStudyoftheElectronic–VibrationalCouplingintheQyStatesofthePhotosyntheticReactionCenterinPurpleBacteria",J.Phys.Chem.B116,1164–1171(2012).
R.-H.Zheng,W.-M.Wei,*H.-X.Li,andQ.Shi*,"Theoreticalinvestigationonsum-frequencyvibrationalspectroscopyoffelectronicresonanceforlimonenechiralliquids:Thesecond-orderHerzberg–Tellereffect",Chem.Phys.Lett.512,269-272(2011).
W.-M.Wei,R.-H.Zheng,*Y.-Y.Jing,Y.-T.Liu,J.-C.Hu,Y.Ye,andQ.Shi*,"TheoreticalStudyonRamanSpectraofAqueousPeroxynitricAcid",Chin.J.Chem.Phys.24,625-630(2011).
L.Wang,W.-W.Yang,R.-H.Zheng,Q.Shi,Y.-W.Zhong,*andJ.-N.Yao*,"ElectronicCouplingbetweenTwoCyclometalatedRutheniumCentersBridgedby1,3,6,8-Tetrakis(1-butyl-1H-1,2,3-triazol-4-yl)pyrene",Inorg.Chem.50(15),7074–7079(2011).
L.-L.Zhu,G.-J.Nan,andQ.Shi*,"Theoreticalstudyofelectrontransferratesintheinvertedregion",Sci.Chin.B.41(8),1421-1428(2011).
X.-N.Wu,X.-L.Ding,S.-M.Bai,B.Xu,S.-G.He*,andQ.Shi*,"ExperimentalandTheoreticalStudyoftheReactionsbetweenCeriumOxideClusterAnionsandCarbonMonoxide:Size-DependentReactivityofCe(n)O(2n+1)(-)(n=1-21)",J.Phys.Chem.C115(27),13329-13337(2011).
Q.Shi*,L.-L.Zhu,andL.-P.Chen,"Quantumratedynamicsforprotontransferreactioninamodelsystem:Effectoftheratepromotingvibrationalmode",J.Chem.Phys.135,044505(2011).
L.-J.Wang,D.Beljonne*,L.-P.Chen,andQ.Shi*,"Mixedquantum-classicalsimulationsofchargetransportinorganicmaterials:NumericalbenchmarkoftheSu-Schrieffer-Heegermodel",J.Chem.Phys.134,244116(2011).
L.-P.Chen,R.-H.Zheng,Y.-Y.Jing,andQ.Shi*,"Simulationofthetwo-dimensionalelectronicspectraoftheFenna-Matthews-Olsoncomplexusingthehierarchicalequationsofmotionmethod",J.Chem.Phys.134,194508(2011).
G.-J.Nan*,Q.Shi*,Z.-G.Shuai,andZ.-S.Li*,"Influencesofmolecularpackingonthechargemobilityoforganicsemiconductors:fromquantumchargetransferratetheorybeyondthefirst-orderperturbation",Phys.Chem.Chem.Phys.13,9736-9746(2011).
R.-H.Zheng,W.-M.Wei*,Y.-Y.Sun,andQ.Shi*,"TheoreticalStudyofDoublyResonantIR-UVHyper-RamanScattering",J.Phys.Chem.A115,2231-2237(2011).
H.-XLi*,R.-HZhengandQ.Shi,"Theoreticalstudyonchargecarriermobilitiesoftetrathiafulvalenederivatives",Phys.Chem.Chem.Phys.13,5642-5650(2011).
L.-T.Kang,H.-BFu*,X.-QCao,Q.Shi,andJ.-N.Yao*,"ControlledMorphogenesisofOrganicPolyhedralNanocrystalsfromCubes,Cubooctahedrons,toOctahedronsbyManipulatingtheGrowthKinetics",J.Am.Chem.Soc.133(6),1895–1901(2011).
R.-H.Zheng,Y.-Y.Jing,L.-P.Chen,andQ.Shi*,"Theoryofprotoncoupledelectrontransferreactions:AssessingtheBorn–Oppenheimerapproximationfortheprotonmotionusingananalyticallysolvablemodel",Chem.Phys.379(1-3),39-45(2011).
R.-H.Zheng,Y.-Y.Sun,andQ.Shi*,"TheoreticalstudyoftheInfraredandRamanlineshapesofliquidmethanol",Phys.Chem.Chem.Phys.13(6),2027-2035(2011).
J.Li,G.-X.Zhang*,D.-Q.Zhang*,R.-H.Zheng,Q.Shi,andD.-B.Zhu,"Boron-containingmonopyrrolo-annelatedtetrathiafulvalenecompounds:Synthesisandabsorptionspectral/electrochemicalresponsivenesstowardfluorideion",J.Org.Chem.75,5330(2010).
G.-J.Nan,R.-H.Zheng,Q.Shi*,andZ.-G.Shuai*"Mixedquantum-classicalapproachestocalculatingchargetransferrateconstants:Applicationstorealisticsystems",ActaPhys.Chim.Sinica26,1755(2010).
L.-J.Wang,Q.-K.Li,Z.-G.Shuai*,L.-P.Chen,andQ.Shi,"Multiscalestudyofchargemobilityoforganicsemiconductorwithdynamicdisorders",Phys.Chem.Chem.Phys.12,3309(2010).
D.Wang,L.-P.Chen,R.-H.Zheng,L.-J.Wang,andQ.Shi*,"Anonperturbativequantummasterequationapproachtochargecarriertransportinorganicmolecularcrystals",J.Chem.Phys.132,081101(2010).
L.-P.Chen,R.-H.Zheng,Q.Shi*,andY.J.Yan,"Two-dimensionalelectronicspectrafromthehierarchicalequationsofmotionmethod:Applicationtomodeldimers",J.Chem.Phys.132,024502(2010).
L.-W.Huang,Q.Liao,Q.Shi,H.-B.Fu*,J.-S.Ma,andJ.-N.Yao*,"Rubrenemicro-crystalsfromsolutionroutes:theircrystallography,morphologyandopticalproperties",J.Mater.Chem.20,159(2010).
R.-X.Xu*,B.-L.Tian,J.Xu,Q.Shi*,andY.J.Yan*,"HierarchicalquantummasterequationwithsemiclassicalDrudedissipation",J.Chem.Phys.131,214111(2009).
Y.-S.Wu,Y.-L.Li,H.-X.Li,Q.Shi,H.-B.Fu*,andJ.-N.Yao*,"N-typecascadeelectrontransferalonganoxidativegradient",Chem.Comm.45,6955(2009).
P.L.McRobbie,G.Hanna,Q.ShiandE.Geva*,"SignaturesofNonequilibriumSolvationDynamicsonMultidimensionalSpectra",Acc.Chem.Res.42,1299(2009).
L.-P.Chen,R.-H.Zheng,Q.Shi*,andY.J.Yan,"Opticallineshapesofmolecularaggregates:Hierarchicalequationsofmotionmethod",J.Chem.Phys.131,094502(2009).
Q.Shi*andE.Geva*,"Aself-consistenttreatmentofelectrontransferinthelimitofstrongfrictionviathemixedquantumclassicalLiouvillemethod",J.Chem.Phys.131,034511(2009).
Q.Shi*,L.-P.Chen,G.-J.Nan,R.-X.Xu*,andY.J.Yan*"Electrontransferdynamics:Zusmanequationversusexacttheory",J.Chem.Phys.130,164518(2009).
L.-P.ChenandQ.Shi*,"Quantumratedynamicsforprotontransferreactionsincondensedphase:theexacthierarchicalequationsofmotionapproach",J.Chem.Phys.130,134505(2009).
G.-J.Nan,Q.Shi*,andZ.-G.Shuai*,"Non-perturbativetime-convolutionlessquantummasterequationfromthepathintegralapproach",J.Chem.Phys.130,134106(2009).
R.-H.Zheng*,W.-M.Wei,andQ.Shi*,"Densityfunctionaltheorystudyonsum-frequencyvibrationalspectroscopyofarabinosechiralsolutions",J.Phys.Chem.A113,157(2009).
Y.-P.Ma,S.-G.He*,X.-L.Ding,Z.-C.Wang,W.Xue,andQ.Shi*,"Theoreticalstudyofintermolecularinteractionsinmeso-tetraphenylporphyrindiaciddimer(H4TPPCl2)2",Phys.Chem.Chem.Phys.11,2453(2009).
Q.Shi*,L.-P.Chen,G.-J.Nan,R.-X.Xu*,andY.-J.Yan*,"EfficienthierarchicalLiouvillespacepropagatortoquantumdissipativedynamics",J.Chem.Phys.130,084105(2009).
Q.Shi*andE.Geva*,"Acomparisonbetweendifferentsemiclassicalapproximationsforopticalresponsefunctionsinnonpolarliquidsolution.II.Thesignatureofexcitedstatedynamicsontwo-dimensionalspectra",J.Chem.Phys.129,124505(2008).
Q.Shi,P.Liu,andG.A.Voth*,"Coarse-graininginInteractionSpace:AnAnalyticalApproximationfortheEffectiveShort-rangedElectrostatics"J.Phys.Chem.B112,16230(2008).
P.Liu,Q.Shi,H.Daume,andG.A.Voth*,"ABayesianstatisticsapproachtomultiscalecoarsegraining",J.Chem.Phys.129,214114(2008).
P.Liu,Q.Shi,E.Lyman,andG.A.Voth*,"Reconstructingatomisticdetailforcoarse-grainedmodelswithresolutionexchange",J.Chem.Phys.129,114103(2008).
Q.Shi,S.Izvekov,andG.A.Voth,"Mixedatomisticandcoarse-grainedmoleculardynamics:simulationofamembrane-boundionchannel",J.Phys.Chem.B110,15045(2006).
Q.ShiandG.A.Voth,"Multi-scalemodelingofphaseseparationinmixedlipidbilayers",Biophys.J.89,2385(2005).
B.-J.Ka,Q.ShiandE.Geva,"Vibrationalenergyrelaxationratesviathelinearizedsemiclassicalapproximation:applicationstoneatdiatomicliquidsandatomic-diatomicliquidmixtures",J.Phys.Chem.A109,5527(2005).
Q.ShiandE.Geva,"Acomparisonbetweendifferentsemiclassicalapproximationsforopticalresponsefunctionsinnonpolarliquidsolutions",J.Chem.Phys.122,064506(2005).
Q.ShiandE.Geva,"Aderivationofthemixedquantum-classicalLiouvilleequationfromtheinfluencefunctionalformalism",J.Chem.Phys.121,3393(2004).
Q.ShiandE.Geva,"Nonradiativeelectronicrelaxationrateconstantsfromapproximationsbasedonlinearizingthepath-integralforward-backwardaction",J.Phys.Chem.A108,6109(2004).
Q.ShiandE.Geva,"Asemiclassicalgeneralizedquantummasterequationforanarbitrarysystem-bathcoupling",J.Chem.Phys.120,10647(2004).
Q.ShiandE.Geva,"Anewapproachtocalculatethememorykernelofthegeneralizedquantummasterequationforanarbitrarysystem-bathcoupling",J.Chem.Phys.119,12063(2003).
Q.ShiandE.Geva,"StimulatedRamanadiabaticpassageinthepresenceofdephasing",J.Chem.Phys.119,11733(2003).
Q.ShiandE.Geva,"Onthecalculationofvibrationalenergyrelaxationrateconstantsfromcentroidmoleculardynamicssimulations",J.Chem.Phys.119,9030(2003).
Q.ShiandE.Geva,"Vibrationalenergyrelaxationinliquidoxygenfromasemiclassicalmoleculardynamicssimulation",J.Phys.Chem.A107,9070(2003).
Q.ShiandE.Geva,"Asemiclassicaltheoryofvibrationalenergyrelaxationinthecondensedphase",J.Phys.Chem.A107,9059(2003).
Q.ShiandE.Geva,"Arelationshipbetweensemiclassicalandcentroidcorrelationfunctions",J.Chem.Phys.118,8173(2003).
Q.ShiandE.Geva,"Vibrationalenergyrelaxationrateconstantsfromlinearresponsetheory",J.Chem.Phys.118,7562(2003).
Navrotskaya,Q.Shi,andE.Geva,"Quantum-mechanicalreactionrateconstantsfromcentroidmoleculardynamicssimulations:barriercrossinginanasymmetricaldouble-well",IsraelJ.Chem.42,225(2002).
L.-Y.Hao,Q.Shi,G.-R.Wu,Q.Li,F.Dang,Q.-S.Zhu,andH.Zhang,"CylindricalmirrormultipassLissajoussystemforlaserphotoacousticspectroscopy",Rev.Sci.Instrum.73,2079(2002).
L.-Y.Hao,Z.Ren,Q.Shi,J.-L.Wu,Y.Zheng,J.-J.Zheng,andQ.-S.Zhu,"Anewcylindricalphotoacousticcellwithimprovedperformance",Rev.Sci.Instrum.73,404(2002).
Q.ShiandE.Geva,"Centroid-basedmethodsforcalculatingquantumreactionrateconstants:centroidsamplingvs.centroiddynamics",J.Chem.Phys.116,3223(2002).
E.Geva,Q.Shi,andG.A.Voth,"Quantum-mechanicalreactionrateconstantsfromcentroidmoleculardynamicssimulations",J.Chem.Phys.115,9209(2001).
Q.Shi,Q.Ran,W.S.Tam,J.W.-H.Leung,andA.S.C.Cheung,"Laser-inducedfluorescencespectroscopyofCrS",Chem.Phys.Lett.339,154(2001).
H.Jiang,Q.Shi,andA.S.C.Cheung,"HyperfinestructureintheA2–X2bandsof91ZrN",J.Mol.Spectrosc.200,283(2000).
L.-Y.Hao,J.-X.Han,Q.Shi,J.-H.Zhang,andQ.-S.Zhu,"Ahighlysensitivephotoacousticspectrometerfornearinfraredovertone",Rev.Sci.Instrum.71,1975(2000).
郝绿原，韩家祥，史强，张竞辉，朱清时，"AhighlysensitivedopplerlimitedphotoacousticovertonespectrometerwithaTi:Sapphireringlaser--opticalmultipassandacousticresonance",中国激光A27,16(2000).
D.Wang,Q.Shi,andQ.-S.Zhu,"AnabinitioquarticforcefiledofPH3",J.Chem.Phys.112,9624(2000).
Q.Shi,D.-H.Huang,andQ.-S.Zhu,"Vibrationalenergyredistributioninsingle-atommanipulationbyscanningtunnelingmicroscope",Jpn.J.Appl.Phys.Part1,38,3856(1999).
程继新，徐瑞雪,史强,朱清时,"Selectivebond-breakageinapolyatomicmolecule",化学物理学报11,530(1998).
史强,朱清时,"利用扫描隧道显微镜进行单分子操纵的机理"，物理学进展18,177(1998).
史强，胡水明，陈军，郝绿原，韩家祥，朱清时,"一种新型高灵敏度激光光谱球形光声池",化学物理学报11,20(1998).
程继新，史强,双丰，朱清时,"利用多色强激光场制备长寿命的局域模振动态"，物理学报46,1079(1997).
程继新，史强,双丰，朱清时,"利用单色强激光场制备长寿命的局域模振动态"，物理学报46,852(1997).
Q.-S.Zhu,X.-G.Wang,L.-Y.Hao,S.-F.Yang,J.-X.Cheng,Q.Shi,andF.Shuang,"Spectroscopyanddynamicsofmolecularlocalmodevibrations",inSpectroscopy:PerspectivesandFrontiers,A.P.RoyEd.,NarosaPublishingHouse,NewDelhi,India,192-205(1997).
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