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1、ComputationalChemistryandMolecularModelingK.I.Ramachandran·G.Deepa·K.NambooriComputationalChemistryandMolecularModelingPrinciplesandApplications123Dr.K.I.RamachandranDr.G.DeepaK.NambooriAmritaVishwaVidyapeethamUniversityComputationalEngineeringandNetworking641105Ettima
2、daiCoimbatoreIndiaki_ram@ettimadai.amrita.eduos_deepa@ettimadai.amrita.edun_krishnan@ettimadai.amrita.eduISBN-13978-3-540-77302-3e-ISBN-13978-3-540-77304-7DOI10.1007/978-3-540-77304-7©2008Springer-VerlagBerlinHeidelbergLibraryofCongressControlNumber:2007941252Thisworki
3、ssubjecttocopyright.Allrightsarereserved,whetherthewholeorpartofthematerialisconcerned,specificallytherightsoftranslation,reprinting,reuseofillustrations,recitation,broadcasting,reproductiononmicrofilmorinanyotherway,andstorageindatabanks.Duplicationofthispublicationorpa
4、rtsthereofispermittedonlyundertheprovisionsoftheGermanCopyrightLawofSeptember9,1965,initscurrentversion,andpermissionforusemustalwaysbeobtainedfromSpringer.ViolationsareliabletoprosecutionundertheGermanCopyrightLaw.Theuseofgeneraldescriptivenames,registerednames,tradem
5、arks,etc.inthispublicationdoesnotimply,evenintheabsenceofaspecificstatement,thatsuchnamesareexemptfromtherelevantprotectivelawsandregulationsandthereforefreeforgeneraluse.Coverdesign:KünkelLopka,HeidelbergTypesettingandProduction:le-texpublishingservicesoHGPrintedonacid
6、-freepaper987654321springer.comDedicatedtothelotusfeetofOurBelovedSadguruandDivineMotherSriMATAAMRITANANDAMAYIDEVIPrefaceComputationalchemistryandmolecularmodelingisafastemergingareawhichisusedforthemodelingandsimulationofsmallchemicalandbiologicalsystemsinordertounder
7、standandpredicttheirbehavioratthemolecularlevel.Ithasawiderangeofapplicationsinvariousdisciplinesofengineeringsciences,suchasmateri-alsscience,chemicalengineering,biomedicalengineering,etc.Knowledgeofcom-putationalchemistryisessentialtounderstandthebehaviorofnanosystem
8、s;itisprobablytheeasiestrouteorgatewaytothefast-growingdisciplineofnanosciencesandnanotechnology,whichcoversmanyareas
