LEADER 02755nam 2200517 450 001 9910154920803321 005 20200520144314.0 035 $a(CKB)3710000000965166 035 $a(MiAaPQ)EBC4751479 035 $a(DLC) 2016052630 035 $a(JP-MeL)3000065195 035 $a(Au-PeEL)EBL4751479 035 $a(CaPaEBR)ebr11307546 035 $a(CaONFJC)MIL974539 035 $a(OCoLC)965772359 035 $a(EXLCZ)993710000000965166 100 $a20161028h20172017 uy| 0 101 0 $aeng 135 $aurcnu|||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aIntroduction to computational chemistry /$fFrank Jensen 205 $aThird edition. 210 1$aChichester, UK ;$aHoboken, NJ :$cJohn Wiley & Sons,$d[2017] 210 4$dİ2017 215 $a1 online resource (663 pages) $cillustrations 311 $a1-118-82599-3 311 $a1-118-82598-5 320 $aIncludes bibliographical references and index. 327 $aIntroduction -- 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 330 $a"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. 606 $aChemistry, Physical and theoretical$xData processing 606 $aChemistry, Physical and theoretical$xMathematics 608 $aElectronic books. 615 0$aChemistry, Physical and theoretical$xData processing. 615 0$aChemistry, Physical and theoretical$xMathematics. 676 $a541.0285 700 $aJensen$b Frank$0149518 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910154920803321 996 $aIntroduction to computational chemistry$9512383 997 $aUNINA