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1.Pang,Y.P.+;Zhang,M.Y.+;Chen,D.C.;Chen,W.;Wang,F.;AnwarS.J.;Saunders,M.;Rowles,M.R.;Liu,L.H.;Liu,S.M.;Sitt,A.*;Li,C.S.*;Jia,G.H.*"WhyDoColloidalWurtziteSemiconductorNanoplateletsHaveanAtomicallyUniformThicknessofEightMonolayers"J.Phys.Chem.Lett.2019,10,3465-3471.
2.Lu,Q.Q.;Song,J.S.;Wu,P.;Li,C.S.*;Thiel,W.*"MechanisticInsightsintotheDirectingEffectofThr303inEthanolOxidationbyCytochromeP4502E1"ACSCatal.2019.9,4892-4901.
3.Zhou,H.;Ge,L.;Song,J.S.;JianW.J.;Li,Y.J.;Li,C.S.*;Bao,H.L.*"HOTF-CatalyzedAlkyl-Heck-TypeReaction"iScience2018,3,255-263.
4.KongX.W.;Song,J.S.;Liu,J.;Meng,M.;Yang,S.;Zeng,M.;Li,C.S.*;Fang,X.Q.*"Bronstedbase-catalyzedannulationofallylketonesandalkynyl1,2-diketones"Chem.Commun.2018.54,4266-4269
5.Lu,Q.Q.;Song,J.S.;Zhang,M.Y.;Wei,J.;Li,C.S.*"TheoreticalstudyonthemechanismofhydrogenationofcarboxylicacidscatalyzedbytheSaitocatalyst"DaltonTrans.2018.47(7),2460-2469.
6.Yu,Y.H.;Lu,Q.Q.;Chen,G.;Li,C.S.*;Huang,X.L.*"Palladium-CatalyzedIntermolecularAcylationofAryldiazoesterswithortho-Bromobenzaldenhydes"Angew.Chem.Int.Ed.2018,57,319-323.
7.Liu,B.W.+;Zhang,M.Y.+;Jiang,X.M.*;Li,S.F.;Zeng,H.Y.;Wang,G.Q.;Fan,Y.H.;Su,Y.F.;Li,C.S.*;Guo,G.C.*;Huang,J.S."LargeSecond-HarmonicGenerationResponsesAchievedbytheDimeric[Ge2Se4(μ-Se2)]4-FunctionalMotifinPolarPolyselenidesA4Ge4Se12(A=Rb,Cs)"Chem.Mater.2017,29,9200-9207.
8.Liao,Y.;Lu,Q.Q.;Chen,G.;Yu,Y.H.;Li,C.S.*;Huang,X.L.*"Rhodium-CatalyzedAzide-AlkyneCycloadditionofInternalYnamides:RegioselectiveAssemblyof5-Amino-triazolesunderMildConditions"ACSCatal.2017,7,7529-7534.
9.Dai,W.*;Shang,S.S.;Lv,Y.;Li,G.S.;Li,C.S.*;Gao,S.*"HighlyChemoselectiveandEnantioselectiveCatalyticOxidationofHeteroaromaticSulfidesviaHigh-ValentManganese(IV)-OxoCationRadicalOxidizingIntermediates",ACSCatal.2017,7,4890-4895.
10.Ye,L.T.+;Zhang,M.Y.+;Huang,P.;Guo,G.C.;Hong,M.C.;Li,C.S.*;Irvine,J.T.S.*;Xie,K.*"EnhancingCO2electrolysisthroughsynergisticcontrolofnon-stoichiometryanddopingtotunecathodesurfacestructures",NatureCommunications2017,8,14785.
11.Huang,J.;Li,C.S.*;Wang,B.J.;Sharon,D.A.;Wu,W.*;Shaik,S.*"SelectiveChlorinationofSubstratesbyHalogenaseSyrB2isControlledbytheProteinAccordingtoaCombinedQuantumMechanics/MolecularMechanicsandMolecularDynamicsStudy",ACSCatal.2016,6,2694-2704.
12.Chen,G.;Song,J.S.;Yu,Y.H.;Luo,X.S.;Li,C.S.*;Huang,X.L.*"Aminofluorination:transition-metal-freeN-Fbondinsertionofdiazocarbonylcompounds",Chem.Sci.2016,7,1786-1790.
13.Wang,B.J.;Li,C.S.;Dubey,K.D.;Shaik,S.*"QuantumMechanical/MolecularMechanicalCalculatedReactivityNetworksRevealHowCytochromeP450camandItsT252AMutantSelectTheirOxidationPathways",J.Am.Chem.Soc.2015,137,7379-7390.
14.Wang,Y.;Song,J.S.;Ma,X.;Xue,Z.Z.;HuS.M.;Fu,R.B.;Li,C.S.*;Sheng,T.L.*;Wu,X.T."Synthesis,CrystalStructureandMMCTofNewCyanide-bridgedComplexescis-MII(dppm)2(CN)2(FeIIIX3)2(M=Ru,Os)",RSCAdv.2015,5,3399-3407.
15.Wang,B.J.;Usharani,D.;Li,C.S.;Shaik,S.*"TheoryUncoversanUnusualMechanismofDNARepairofaLesionedAdeninebyAlkBEnzymes",J.Am.Chem.Soc.2014,136,13895-13901.
16.Usharani,D.;Lai,W.Z.;Li,C.S.;Chen,H.;Danovich,D.;Shaik,S.*"Atutorialforunderstandingchemicalreactivitythroughthevalencebondapproach",Chem.Soc.Rev.2014,43,4968-4988.
17.Kim,Y.M.;Cho,K.-B.;Cho,J.;Wang,B.;Li,C.S.;Shaik,S.*;Nam,W.*"AMononuclearNonhemeHigh-SpinIron(III)-HydroperoxoComplexasanActiveOxidantinSulfoxidationReaction",J.Am.Chem.Soc.2013,135,8838-8841.
18.Wang,B.;Li,C.S.;Cho,K.-B.;Nam,W.*;Shaik,S.*"TheFeIII(H2O2)ComplexasaHighlyEfficientOxidantinSulfoxidationReactions:RevivalofanUnderratedOxidantinCytochromeP450",J.Chem.TheoryComput.2013,9,2519-2525.
19.Usharani,D.;Janardanan,D.;Li,C.S.;Shaik,S.*"ATheoryforBioinorganicChemicalReactivityofOxometalComplexesandAnalogousOxidants:TheExchangeandOrbital-SelectionRules",Acc.Chem.Res.2013,46,471-482.
20.Li,C.S.;Shaik,S.*"HowDoPerfluorinatedAlkanoicAcidsElicitCytochromeP450toCatalyzeMethaneHydroxylation?AnMDandQM/MMStudy",RSCAdv.2013,3,2995-3005.
21.Lai,W.Z.+;Li,C.S.+;Chen,H.;Shaik,S.*"Hydrogen-AbstractionReactivityPatternsfromAtoY:TheValenceBondWay",Angew.Chem.Int.Ed.2012,51,5556-5578.
22.Li,C.S.;Danovich,D.;Shaik,S.*"BlendedHydrogenAtomAbstractionandProton-CoupledElectronTransferMechanismsofClosed-ShellMolecules",Chem.Sci.2012,3,1903-1918.
23.Li,C.S.;Wu,W.*;Cho,K.-B.;Shaik,S.*"OxidationofTertiaryAminesbyCytochromeP450-KineticIsotopeEffectasaSpin-StateReactivityProbe",Chem.Eur.J.2009,15,8492-8503.
24.Li,C.S.;Zhang,L.X.;Zhang,C.;Hirao,H.;Wu,W.*;Shaik,S.*"WhichOxidantIsReallyResponsibleforSulfurOxidationbyCytochromeP450?",Angew.Chem.Int.Ed.2007,46,8168-8170.
25.Li,C.S.;Wu,W.*;Kumar,D.;Shaik,S.*"KineticIsotopeEffectIsaSensitiveProbeofSpinStateReactivityinC-HHydroxylationofN,N-DimethylanilinebyCytochromeP450",J.Am.Chem.Soc.2006,128,394-395.