LEADER 05106nam 2200661Ia 450 001 9910784890003321 005 20230828212857.0 010 $a1-281-37893-3 010 $a9786611378936 010 $a981-277-387-8 035 $a(CKB)1000000000399737 035 $a(EBL)1679351 035 $a(OCoLC)879023522 035 $a(SSID)ssj0000127569 035 $a(PQKBManifestationID)11144062 035 $a(PQKBTitleCode)TC0000127569 035 $a(PQKBWorkID)10074192 035 $a(PQKB)11066889 035 $a(MiAaPQ)EBC1679351 035 $a(WSP)00006078 035 $a(Au-PeEL)EBL1679351 035 $a(CaPaEBR)ebr10201381 035 $a(CaONFJC)MIL137893 035 $a(EXLCZ)991000000000399737 100 $a19951031d2006 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aComputational chemistry$b[electronic resource] $ereviews of current trends$hVolume 10 /$feditor, Jerzy Leszczynski 210 $aSingapore ;$aRiver Edge, N.J. $cWorld Scientific$dc2006 215 $a1 online resource (345 p.) 225 0 $aComputational chemistry ;$vv. 10 300 $aDescription based upon print version of record. 311 $a981-256-742-9 320 $aIncludes bibliographical references and index. 327 $aCONTENTS ; Preface ; 1 One-Electron Equations for Embedded Electron Density: Challenge for Theory and Practical Payoffs in Multi-Level Modelling of Complex Polyatomic Systems ; 1 Introduction ; 2 The formalism ; 3 Approximating the unknown components of the =8 functional 327 $a4 Extension - Localized excited states in condensed matter 5 Numerical implementation ; 6 Applications ; 7 Concluding remarks ; Appendix A Functional derivatives: Generalized Gradient Approximation ; Appendix B The exchange-correlation functional in Local Density Approximation 327 $aAppendix C Open-shell systems References ; 2 Density-Functional Based Investigation of Molecular Magnets ; 1 Exchange and Spin-Orbit Coupling in Molecules ; 2 Molecular Magnets ; 3 DFT: Theoretical and Computational Framework ; 4 Predicting Magnetic Properties of Molecules and Clusters 327 $a5 Electronic Structure of the Fe8 Molecular Magnet 6 Mn12-Acetate and Its Derivatives ; 7 The Mn4 Monomer and Dimer ; 8 The Co4 Molecular Magnet ; 9 Exchange Coupling in Molecular Magnets ; 10 Summary ; References 327 $a3 Vibrational Spectra by Electron Impact: Theoretical Models for Intensities 1 Introduction ; 2 Static-exchange approximation ; 3 Discrete Momentum Representation (DMR) of the Lippmann-Schwinger equation ; 4 Electron energy loss spectrum of propane ; 5 Assessment of the DMR method 327 $a6 General remarks on ab initio calculations of vibrationally inelastic electron scattering 330 $aThere have been important developments in the last decade: computers are faster and more powerful, code features are enhanced and more efficient, and larger molecules can be studied - not only in vacuum but also in a solvent or in crystal. Researchers are using new techniques to study larger systems and obtain more accurate results. This is impetus for the development of more efficient methods based on the first-principle multi-level simulations appropriate for complex species. Among the cutting-edge methods and studies reviewed in this decennial volume of the series are the Density Function 410 0$aComputational Chemistry: Reviews of Current Trends 606 $aAtmospheric chemistry 606 $aChemistry$xMathematics 615 0$aAtmospheric chemistry. 615 0$aChemistry$xMathematics. 676 $a542.85 701 $aLeszczynski$b Jerzy$f1949-$01373306 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910784890003321 996 $aComputational chemistry$93688793 997 $aUNINA