研究方向：物理化学，理论化学，分子模拟book
联系电话：**
Email:baoshan@whu.edu.cn
教育与研究经历
1990年至2000年获山东大学化学学士、硕士、博士。2000年至2003年在美国BrookhavenNationalLaboratory和ArgonneNationalLaboratory做博士后研究（PostdoctoralResearchAssociate）。2004年至今武汉大学化学与分子科学学院任教。
研究领域与兴趣
Thislaboratoryisinterestedinbothquantummechanicsandmolecularmechanics.Themajorinterestistodiscovernewchemistryinthefiledofatmosphere,combustion,solution,materials,andbiomolecules.Moleculegeometries(bondstructures,crystalphase,solvationstructures),electronicproperties(tensors,diople,polarization,hyperpolarization,charges,orbitals),spectralproperties(UV,infrared,raman,NMR,CD,bandstructure,DOS),andreactions(mechanism,kinetics,dynamics)canbepredictedtheoreticallywithahighaccuracy.
Theoretically,theefficientsemi-empiricalquantumchemistrymethodshavebeendevelopedtoestimatethethermo-chemicaldataforgas,liquid,andsolid.ThespecificpropertyparameterizeddensityfunctionaltheoryhasbeendevelopedforthesimulationofchemicalreactionandforthepredictionofthechemicalpropertiessuchasNMRchemicalshifts.
Thesoftwarewedevelopedincludes:
HEDM:afastcalculatorforthehighenergeticdensitymaterials
DiDyn:aquasi-classicaltrajectorysimulationsoftwareusingon-the-flyabinitiomethodsforMD
WinDFTB:asemi-empiricaltight-bindingprogramrunningonwindowsplatform.
RRKM-TST:aprogramtocalculatetheT,P-dependentkineticsforcomplexreactions.
Computationally,weusevariousquantumchemistryandmolecularmechanicsoftwarestoinvestigatethefollowingchemicalproblems:
(1)Thechemistryinsolution
Electronicstructuresofthesolvatedmolecules,dependingonthetemperature,theconcentration,thepH,etc.canbesimulatedusingfirstprinciplemethod.Thesolvatedstructure,IR/Ramanspectra,diffusion,coordinationnumber,andhydrogen-bondlifetimecanbeobtainedtheoretically.
Thechemicalreactionsinsolutionissimulatedusingmeta-dynamics.CPMDisthekeysoftware.VMDandJMOLforvisualization.
(2)Theinteractionbetweensmallmoleculesandmacromolecules
UsinghybridQM/MMmethods,theinteractionenergybetweenthesmallmolecules(guest)andthemacromolecules(host)iscalculated.Thestudyisextremelyusefulformoleculardesign.
Softwares:Gaussian03,DFTB,Mopac,Amber,BOSS,Gromos,Gaussview
(3)Mechanismandkineticsofthecomplexchemicalreactions
Weareabletocharacterizethedetailedreactionpathwaysbyexploringthepotentialenergysurfaceandthecorrespondingkineticinformationsuchasratecoefficientandbranchingratiosforeachproductchannelcanbeobtainedstraightforwardly.Besidesthegas-phasereactionsofinterestinatmosphereandcombustion,thesolventeffectandtheconfinedenvironmentssuchasnanotubescanbesimulatedusingvarioussolvationmodelsandQM/MMmethods,respectively.
Software:Gaussian03,Molpro,RRKM-TST,Variflex,Polyrate
(4)Materialsimulationandsurfacereactions
Thisstudyistodiscoverthepropertiesofthebulkmaterialsatdifferentconditions.Thecatalysisreactionmechanismcanbeobtainedbysimulationofthechemicalreactionsonthesurfaces.
Software:MaterialsStudio(DMol,CASTEP,Discover)
(5)Theothertopicsofourinterestinclude:structure-activityrelationship,electronicexcitedstate,radicalcomplexes.
学术兼职
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研究方向：物理化学，理论化学，分子模拟book
联系电话：**
Email:baoshan@whu.edu.cn
教育与研究经历
1990年至2000年获山东大学化学学士、硕士、博士。2000年至2003年在美国BrookhavenNationalLaboratory和ArgonneNationalLaboratory做博士后研究（PostdoctoralResearchAssociate）。2004年至今武汉大学化学与分子科学学院任教。
研究领域与兴趣
Thislaboratoryisinterestedinbothquantummechanicsandmolecularmechanics.Themajorinterestistodiscovernewchemistryinthefiledofatmosphere,combustion,solution,materials,andbiomolecules.Moleculegeometries(bondstructures,crystalphase,solvationstructures),electronicproperties(tensors,diople,polarization,hyperpolarization,charges,orbitals),spectralproperties(UV,infrared,raman,NMR,CD,bandstructure,DOS),andreactions(mechanism,kinetics,dynamics)canbepredictedtheoreticallywithahighaccuracy.
Theoretically,theefficientsemi-empiricalquantumchemistrymethodshavebeendevelopedtoestimatethethermo-chemicaldataforgas,liquid,andsolid.ThespecificpropertyparameterizeddensityfunctionaltheoryhasbeendevelopedforthesimulationofchemicalreactionandforthepredictionofthechemicalpropertiessuchasNMRchemicalshifts.
Thesoftwarewedevelopedincludes:
HEDM:afastcalculatorforthehighenergeticdensitymaterials
DiDyn:aquasi-classicaltrajectorysimulationsoftwareusingon-the-flyabinitiomethodsforMD
WinDFTB:asemi-empiricaltight-bindingprogramrunningonwindowsplatform.
RRKM-TST:aprogramtocalculatetheT,P-dependentkineticsforcomplexreactions.
Computationally,weusevariousquantumchemistryandmolecularmechanicsoftwarestoinvestigatethefollowingchemicalproblems:
(1)Thechemistryinsolution
Electronicstructuresofthesolvatedmolecules,dependingonthetemperature,theconcentration,thepH,etc.canbesimulatedusingfirstprinciplemethod.Thesolvatedstructure,IR/Ramanspectra,diffusion,coordinationnumber,andhydrogen-bondlifetimecanbeobtainedtheoretically.
Thechemicalreactionsinsolutionissimulatedusingmeta-dynamics.CPMDisthekeysoftware.VMDandJMOLforvisualization.
(2)Theinteractionbetweensmallmoleculesandmacromolecules
UsinghybridQM/MMmethods,theinteractionenergybetweenthesmallmolecules(guest)andthemacromolecules(host)iscalculated.Thestudyisextremelyusefulformoleculardesign.
Softwares:Gaussian03,DFTB,Mopac,Amber,BOSS,Gromos,Gaussview
(3)Mechanismandkineticsofthecomplexchemicalreactions
Weareabletocharacterizethedetailedreactionpathwaysbyexploringthepotentialenergysurfaceandthecorrespondingkineticinformationsuchasratecoefficientandbranchingratiosforeachproductchannelcanbeobtainedstraightforwardly.Besidesthegas-phasereactionsofinterestinatmosphereandcombustion,thesolventeffectandtheconfinedenvironmentssuchasnanotubescanbesimulatedusingvarioussolvationmodelsandQM/MMmethods,respectively.
Software:Gaussian03,Molpro,RRKM-TST,Variflex,Polyrate
(4)Materialsimulationandsurfacereactions
Thisstudyistodiscoverthepropertiesofthebulkmaterialsatdifferentconditions.Thecatalysisreactionmechanismcanbeobtainedbysimulationofthechemicalreactionsonthesurfaces.
Software:MaterialsStudio(DMol,CASTEP,Discover)
(5)Theothertopicsofourinterestinclude:structure-activityrelationship,electronicexcitedstate,radicalcomplexes.
学术兼职
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全国优秀博士论文作者专项基金
湖北省青年杰出人才基金
留学回国科研启动基金
国家自然科学基金面上项目
新世纪优秀人才支持计划项目
国防973课题
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本科生：结构化学、物理化学（国家精品课程）
研究生：应用量子化学（武汉大学精品课程）
结构化学实验(Chem3DwithGamesandMopac)
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1."Abinitiostudyofthereactionofpropionyl(C2H5CO)radicalwithoxygen(O2)",HuaHouandBaoshanWang,J.Chem.Phys.2007,127,054306.
2.“Computationalstudyofthereactionofatomicoxygenwithacetoneinthegasphase”,HuaHou;Y.Li;BaoshanWang,J.Phys.Chem.A.2006,110,13163.
3.“Hydrolyticallystabletricoordinatechiralbicyclo[4.4.0]diboronicester:synthesis,structuralcharacterization,andtheoreticalInvestigation”,YanZhou,ZixingShan,BaoshanWang,andPengXie,Organometallics2006,25,4917.
4.“AbinitiostudyofthepotentialenergysurfacefortheOH+CO-->H+CO2reaction”,XinliSong,JicunLi,HuaHou,andBaoshanWang,J.Chem.Phys.2006,125,094301.
5.“Computationalstudyofthereactionofchlorinatedvinylradicalwithmolecularoxygen(C2Cl3+O2)”,HuanWang,JicunLi,XinliSong,YuzhenLi,HuaHou,BaoshanWang,HongmeiSu,andFanaoKong,J.Phys.Chem.A2006,110,10336.
6.“AsystematiccomputationalstudyofthereactionsofHO2withRO2:theHO2+C2H5O2reaction”,HuaHou,JicunLi,XinliSong,andBaoshanWang,*J.Phys.Chem.A2005,109,11206.
7.“MechanisticandkineticstudyoftheO+CH3OCH2reactionandtheunimoleculardecompositionofCH3OCH2O”,XinliSong,HuaHouandBaoshanWang,*Phys.Chem.Chem.Phys.2005,7,3980
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