02755nam 2200517 450 991015492080332120200520144314.0(CKB)3710000000965166(MiAaPQ)EBC4751479(DLC) 2016052630(JP-MeL)3000065195(Au-PeEL)EBL4751479(CaPaEBR)ebr11307546(CaONFJC)MIL974539(OCoLC)965772359(EXLCZ)99371000000096516620161028h20172017 uy| 0engurcnu||||||||txtrdacontentcrdamediacrrdacarrierIntroduction to computational chemistry /Frank JensenThird edition.Chichester, UK ;Hoboken, NJ :John Wiley & Sons,[2017]©20171 online resource (663 pages) illustrations1-118-82599-3 1-118-82598-5 Includes bibliographical references and index.Introduction -- Force field methods -- Hartree-Fock theory -- Electron correlation methods -- Basis sets -- Density functional methods -- Semi-empirical methods -- Valence bond methods -- Relativistic methods -- Wave function analysis -- Molecular properties -- Illustrating the concepts -- Optimization techniques -- Statistical mechanics and transition state theory -- Simulation techniques -- Qualitative theories -- Mathematical methods -- Statistics and QSAR -- Concluding remarks"Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields; Tight-binding DFT; More extensive DFT functionals, excited states and time dependent molecular properties; Accelerated Molecular Dynamics methods; Tensor decomposition methods; Cluster analysis; Reduced scaling and reduced prefactor methods" -- From the publisher.Chemistry, Physical and theoreticalData processingChemistry, Physical and theoreticalMathematicsElectronic books.Chemistry, Physical and theoreticalData processing.Chemistry, Physical and theoreticalMathematics.541.0285Jensen Frank149518MiAaPQMiAaPQMiAaPQBOOK9910154920803321Introduction to computational chemistry512383UNINA