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1、H.Zhang*,Z.S.Li*,J.Y.Liu,L.Sheng,C.C.Sun,AbinitiodirectdynamicsstudiesofthehydrogenabstractiononthereactionofClwithCHBrF2,JournalofMolecularStructure(Theochem)2004,674,23–27.(SCI,1.007)
2、H.Zhang,J.Y.Liu,Z.S.Li*,L.Sheng,J.Y.Wu,C.C.Sun,AbInitioDirectDynamicsStudiesontheReactionBr+SiH4,ChemicalPhysicsLetters2005,405,240-245.(SCI,2.438)
3、H.Zhang,Z.S.Li*,J.Y.Wu,J.Y.Liu,L.Sheng,C.C.Sun,Dual-levelDirectDynamicsStudiesontheReactionsofOHradicalswithSiH3CH3andSiH4,ChemicalPhysicsLetters2005,409,355-361.(SCI,2.438)
4、H.Zhang,J.Y.Wu,Z.S.Li*,J.Y.Liu,L.Sheng,C.C.Sun,TheoreticalStudiesontheReactionOH+CH3SiH2CH3,JournalofMolecularStructure:THEOCHEM2005,728,25-29.(SCI,1.045)
5、H.Zhang,J.Y.Wu,Z.S.Li*,J.Y.Liu,L.Sheng,C.C.Sun,Dual-levelDirectDynamicsStudiesontheReactionCl+CHBr2Cl,JournalofComputationalChemistry2005,26,1421-1426.(SCI,3.786)
6、H.Zhang,B.Liu*,L.Wang,Z.S.Li,J.Y.Liu,X.Y.Yu,C.C.Sun,AbInitioDirectDynamicStudiesontheReactionBratomswithCH3Br,ChemicalPhysicsLetters2006,420,12-17.(SCI,2.438)
7、H.Zhang,J.Y.Wu,Z.S.Li*,J.Y.Liu,C.C.Sun,TheoreticalStudiesontheCl+CH3S(O)CH3Reaction,ChemicalPhysics2006,324,291-297.(SCI,1.984)
8、H.Zhang*,B.Liu*,L.Wang,X.Y.Yu,Z.S.Li,J.Y.Liu,C.C.Sun,TheoreticalStudyontheReactionBr+CH2BrCl,ChemicalPhysics2006,325,531-537.(SCI,1.984)
9、H.Zhang,G.L.Zhang,L.Wang,B.Liu*,X.Y.Yu,Z.S.Li,TheoreticalStudiesontheReactionsX+CHBrF2(X=F,Br),ChemicalPhysicsLetters2006,432,6-10.(SCI,2.462)
10、H.Yang,Y.Liu,H.Zhang,Z.S.Li,Polymer2006,47,7607-7610.(SCI,3.828)
11、G.L.Zhang,H.Zhang,M.Sun,Y.H.Liu,X.H.Pang,X.Y.Yu,B.Liu*,Z.S.Li,SubstitutionEffectontheGeometryandElectronicStructureoftheFerrocene,JournalComputationalChemistry2007,28,2260–2274.(SCI,4.297)
12、H.Zhang,G.L.Zhang,L.Wang,B.Liu*,X.Y.Yu,Z.S.Li,TheoreticalStudyontheBr+CH3SCH3Reaction,JournalofComputationalChemistry2007,28,1153-1159.(SCI,4.297)
13、H.Zhang,G.L.Zhang,J.Y.Liu,M.Sun,B.Liu*,Z.S.Li,TheoreticalStudiesontheReactionsCl+CH3COCCl2X(X=F,Cl,Br),ChemicalPhysicsLetters2007,442,187-193.(SCI,2.207)
14、H.Zhang,G.L.Zhang,Y.Wang,X.Y.Yu,B.Liu*,J.Y.Liu,Z.S.Li,TheoreticalStudiesontheReactionsofhydroxylradicalswithTrimethylsilaneandTetramethylsilane,TheoreticalChemistryAccounts2008,119,319-327.(SCI,2.370)
15、H.Zhang,G.L.Zhang,J.Y.Liu,B.Liu*,X.Y.Yu,Z.S.Li,TheoreticalStudyontheOH+CH3NHC(O)OCH3Reaction,JournalofComputationalChemistry2008,29,1170-1176.(SCI,3.390)
16、H.Zhang,G.L.Zhang,J.Y.Liu,M.Sun,B.Liu*,Z.S.Li,TheoreticalStudiesontheReactionsofAcetonewithChlorineAtomandMethylRadical,TheoreticalChemistryAccounts2008,119,445-451.(SCI,2.370)
17、H.Zhang,G.L.Zhang,J.Y.Liu,S.Miao,B.Liu*,Z.S.Li,TheoreticalStudyontheReactionofSiH(CH3)3withSiH3radical,JournalofComputationalChemistry2009,30,236-242.(SCI,3.769)
18、H.Zhang,G.L.Zhang,J.Y.Liu,C.Y.Liu,B.Liu*,Z.S.Li,TheoreticalStudiesontheReactionsOH+CH3COCCl2X(X=F,Cl,Br),TheoreticalChemistryAccounts2009,122,107-114.(SCI,2.584)
19、H.Zhang,G.L.Zhang,J.Y.Liu,W.J.Hou,B.Liu,Z.S.Li,Dual-levelDirectDynamicsStudiesontheReactionsofTetramethylsilanewithChlorineandBromineAtoms,TheoreticalChemistryAccounts2010,125,75-82.(SCI,2.584)
20、H.Zhang,G.L.Zhang,J.Y.Liu,M.Sun,B.Liu*,Z.S.Li,TheoreticalStudyandRateConstantsCalculationfortheReactionsofSiH3radicalwithSiH3CH3andSiH2(CH3)2,JournalofComputationalChemistry2010,31,403-411.(SCI,3.769)
21、H.Zhang,G.L.Zhang,J.Y.Liu,M.Sun,B.Liu*,Z.S.Li，TheoreticalStudiesontheReactionsCH3SCH3withOH,CF3,andCH3radicals,JournalofComputationalChemistry2010,31,2794-2803.(SCI,3.769)
22、H.Zhang*,C.Y.Liu,G.L.Zhang,W.J.Hou,M.Sun,B.Liu,Z.S.Li*,TheoreticalstudiesofthereactionsClatomswithCF3CH2OCHnF(3-n)(n=1,2,3),TheoreticalChemistryAccounts2010,127,551–560.(SCI,2.584)
23、Y.Zhang,H.Zhang*,J.Y.Liu,X.M.Duan,Z.S.Li*,TheoreticalStudyontheReactionsofTrimethylsilanewithChlorineandBromineAtoms,TheoreticalChemistryAccounts2011,130,115–125.(SCI,2.584)
24、H.Zhang,G.L.Zhang,J.Y.Liu,M.Sun,B.Liu*,Z.S.Li*,TheoreticalStudiesandRateConstantsCalculationfortheReactionsofAcetonewithFluorineandBromineAtoms,TheoreticalChemistryAccounts2011,128,317-325.(SCI,2.584)
25、H.Zhang*,Y.Liu,J.Y.Liu,Z.S.Li*,TheoreticalStudiesandRateConstantsCalculationfortheReactionsX+CF3CH2OCF3(X=F,Cl,Br),JournalofComputationalChemistry2012,33,685-690.(SCI,4.050)
26、H.Zhang*,Y.Liu,J.Y.Liu,Z.S.Li,TheoreticalStudiesandRateConstantsCalculationfortheReactionsCX3+SiH(CH3)3(X=H,F),JournalofComputationalChemistry2012,33,203-210.(SCI,4.050)
27、J.Ding,Y.Yao,H.Zhang*,Z.S.Li*,Phosphonylationandagingmechanismsofmipafoxandbutyrylcholinesterase:Atheoreticalstudy,ChineseScienceBulletin,2012,57,4453-4461.(SCI,1.087)
28、H.Zhang,Y.Yao,X.L.Qi,Z.S.Li*,OptimizationofCHARMMforcefieldparametersforchalconefragment,SCIENCECHINAChemistry,2012,55,2580-2586.(SCI,1.345)
29、Y.Li,H.Zhang*,Q.G.Chen*,Z.S.Li*,TheoreticalstudyofthereactionofCH2XO(X=F,Cl,Br)radicalswiththeNOradical,JournalofMolecularModeling,2013,19,1391–1397.(SCI,1.871)
30、H.Zhang*,P.Liu,J.Y.Liu,Z.S.Li*,TheoreticalstudyandrateconstantcalculationsforthereactionsofSiHX3withCF3andCH3radicals(X=F,Cl),JournalofMolecularModeling,2013,19,1515-1525.(SCI,1.871)
31、张辉*，李玥，赵洪，韩宝忠*，苯乙酮烯醇式互换异构对聚乙烯电树枝老化性能影响的理论研究，东北师大学报（自然科学版），第44卷，第4期，97-100页，2012.(CSCD)
32、H.Zhang*,Y.Shang,H.Zhao,B.Z.Han*,ZeshengLi*,MechanismsonInhibitionofPolyethyleneElectricalTreeAging:ATheoreticalStudy,JournalofMolecularModeling,2013,19,3035-3044.(SCI,1.984)
33、H.Zhang*,Y.Shang,H.Zhao,B.Z.Han*,Z.S.Li*,Mechanismsonelectricalbreakdownstrengthincrementofpolyethylenebyacetophenoneanditsanaloguesaddition:atheoreticalstudy,JournalofMolecularModeling,2013,19,4477-4485.(SCI,1.984)
34、张辉*，李玥，赵洪，韩宝忠*，芳香酮异构化反应影响聚乙烯电击穿强度的理论研究，东北师大学报（自然科学版），第45卷，第3期，101-105页，2013.(CSCD)
35、Y.Yao,H.Zhang*,Z.S.Li*,Stereoselectivityofchalconeisomerasewithchalconederivatives:acomputationalstudy,JournalofMolecularModeling,2013,19,4753–4761.(SCI,1.984)
36、H.Zhang*,Y.Shang,X.Wang,H.Zhao,B.Z.Han*,Z.S.Li*,MechanismsonElectricalBreakdownStrengthIncrementofPolyethylenebyAromaticCarbonylCompoundsAddition:ATheoreticalStudy,JournalofMolecularModeling,2013,19,5429-5438.(SCI,1.984)
37、H.Zhang*,H.Zhao,X.Wang,Y.Shang,B.Z.Han*,Z.S.Li*,TheoreticalStudyontheMechanismofPolyethyleneElectricalBreakdownStrengthIncrementbytheAdditionofVoltageStabilizers,JournalofMolecularModeling,2014,20,2211-2222.(SCI,1.984)
38、S.M.Sun,K.Zhang,Y.Lu,A.H.Wang,H.Zhang*,TheoreticalStudyontheReactionMechanismofCarbarylwithOHradicals,JournalofMolecularModeling,2014,20,2288-2297.(SCI,1.984)
39、S.M.Sun,K.Zhang,Y.Lu,H.Zhang*,TheoreticalstudyonthereactionmechanismofchlordimeformwithOHradicals,JournalofMolecularModeling,2014,20,2519-2528.(SCI,1.984)
40、张坤，孙胜敏，张辉*，OH自由基引发的2,3,7,8-四氯代二苯并呋喃降解机理的理论研究，东北师大学报（自然科学版），第46卷，第4期，103-109页，2014.(CSCD)
41、H.Zhang*,K.Zhang,S.M.Sun,TheoreticalStudyoftheDegradationMechanismontheReactions2,3,7,8-TetrachlorinatedDibenzo-p-DioxinswithHydrogenandChlorineAtoms,SCIENCECHINATechnologicalSciences,2015,58,181-188.(SCI,1.187)
42、H.Zhang,Y.Shang,Q.G.Chen*,B.Z.Han*,TheoreticalStudiesonDielectricBreakdownStrengthIncreasingMechanismofSF6andItsPotentialAlternativeGases,ChemicalResearchinChineseUniversities,2015,31,123-129.(SCI,0.735)
43、S.M.Sun,K.Zhang,H.Zhang*,TheoreticalstudyonthedegradationmechanismofcarbamatepesticideswithOHradicals,TheoreticalChemistryAccounts2015,134,25-34.(SCI,2.584)
44、H.Zhang*,Y.Shang,H.Zhao,B.Z.Han*,Z.S.Li*,StudyoftheEffectofValenceBondIsomerizationsonElectricalBreakdownbyAddingAcetophenonetoPolyethyleneasVoltageStabilizers,ComputationalandTheoreticalChemistry,2015,1062,99-104.(SCI,1.139)
45、K.Zhang,S.M.Sun,H.Zhang*,Mechanismandkineticstudyonthering-openingdegradationof2,3,7,8-tetrachlorinateddibenzofuraninitiatedbyOHradicalsinwasteincineration,RSCAdvances,2015,5,81153–81161.(SCI,3.840)
46、S.M.Sun,K.Zhang,Y.Lu,P.Liu,HuiZhang*,TheoreticalStudyontheDegradationMechanismofMethamidophosandChloraminePhosphoruswithOHRadicals,InternationalJournalofQuantumChemistry2015,115,1187–1193.
47、Z.D.Yang*,H.Zhang,H.Zhao,B.Z.Han*,Trapmechanismbasedonfrontiermolecularorbitalsofadditivesinpolyethyleneinsulators:Atheoreticalstudyandmoleculardesignstrategy,InternationalJournalofQuantumChemistry,2015,115,1483-1489.(SCI,1.432)
48、H.Zhang*,Y.Shang,M.X.Li*,H.Zhao,X.Wang,B.Z.Han*,TheoreticalStudyontheRadicalReactionMechanismintheCross-linkingProcessofPolyethylene,RSCAdvances,2015,5,90343-90353.(SCI,3.840)
49、Y.Lu,A.H.Wang,P.Shi,H.Zhang*,ZeshengLi,QuantumChemicalStudyontheAntioxidationMechanismofPiceatannolandIsorhapontigenintowardHydroxylandHydroperoxylRadicals.PloSone,2015,10(7),e0133259.(SCI,3.057)
50、H.Zhang*,Y.Shang,H.Zhao,X.Wang,B.Z.Han*,Z.S.Li,TheoreticalStudyontheTailoredSide-ChainArchitectureofBenzil-likeVoltageStabilizersforEnhancedDielectricStrengthofCross-LinkedPolyethylene,RSCAdvances,2016,6,11618-11630.(SCI,3.840)
51、H.Zhang*,Y.Shang,M.X.Li,H.Zhao,X.Wang,B.Z.Han,TheoreticalStudyontheReactionMechanismintheUVradiationCross-linkingProcessofPolyethylene,RSCAdvances,2016,6,110831–110839.(SCI,3.840)
52、Y.Lu,A.H.Wang,P.Shi,H.Zhang*,Z.S.Li,KineticReactionMechanismofSinapicAcidScavengingNO2andOHRadicals:ATheoreticalStudy,PloSone,2016,11(9),e0162729.(SCI,3.057)
53、S.M.Sun*,H.Zhang,TheoreticalStudyontheReactionMechanismof2,4‑DbutylEsterwithOHRadical,TheoreticalChemistryAccounts2016,135，109-119.(SCI,2.584)
54、S.M.Sun*,S.Cheng,H.Zhang,MechanismandkineticstudyonthedegradationofunsaturatedestersinitiatedbyOHradical,TheoreticalChemistryAccounts2016,135,154-166.(SCI,2.584)
55、Y．Lu,A.H.Wang,P.Shi,H.Zhang*,ATheoreticalStudyontheAntioxidantActivityofPiceatannolandIsorhapontigeninScavengingNitricoxideandNitrogenDioxideRadicals.PloSone,2017,12(1),e0169773.(SCI,3.057)
56、A.H.Wang,Y.Lu,P.Shi,H.Zhang*,HydroxylandHydroperoxylRadicalsScavengingbyIsoliquiritigeninandLiquiritigenin:AQuantumChemicalStudy,StructuralChemistry,2017,28,1181-1186.(SCI,1.582)
57、QiangZhang,QiangWu,HuiZhang*,EffectofPropaneandNaCl-SDSSolutiononNucleationProcessofMineGasHydrate,JournalofChemistry,vol.2017,2017,ID1059109,12pages.(SCI,1.300)
58、XiaDu,HuiZhang*,YangLu,AiHuaWang,PengShi,ZeShengLi,FluorinationReactiononanInactivesp3C—HBondMediatedbyManganesePorphyrinCatalysts:ATheoreticalStudy,Comput.Theor.Chem.,2017,1115,330-334.(SCI,1.549)
59、ZhiguoChen,HuiZhang*,YanShang,QingguoChen,BaozhongHan,ZeshengLi*,TheoreticalStudyofOCCHCNasaPotentialAlternativeInsulationGasforSF6,AIPAdvances,2017,7,015111.(SCI,1.568)
60、HongZhao*,JunqiChen,HuiZhang*,YanShang,XuanWang,BaozhongHan*,ZeshengLi,TheoreticalStudyontheReactionofTriallylIsocyanurateintheUVRadiationCross-linkingofPolyethylene,RSCAdv.,2017,7,37095–37104.(SCI,3.840)
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