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 LEADER 02684oas 2201009 a 450 001 9910130982803321 005 20260310213014.0 011 $a1934-1539 035 $a(DE-599)ZDB1480661-7 035 $a(DE-599)1480661-7 035 $a(OCoLC)60618108 035 $a(CONSER) 2007216122 035 $a(CKB)110978978384227 035 $a(EXLCZ)99110978978384227 100 $a20050614a19949999 uy a 101 0 $aeng 135 $aurun||||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aArthuriana 210 $aDallas, TX $cSouthern Methodist University$d1994- 210 2 $aDallas, TX $cScriptorium Press 210 3 $aWest Lafayette, IN $cScriptorium Press 215 $a1 online resource 300 $aRefereed/Peer-reviewed 311 08$a1078-6279 606 $aArthurian romances$xHistory and criticism$vPeriodicals 606 $aCycle d'Arthur$3(CaQQLa)201-0143151$xHistoire et critique$3(CaQQLa)201-0377571$vPe?riodiques$3(CaQQLa)201-0378307 606 $aArthurian romances$2fast$3(OCoLC)fst00817169 606 $aArtusepik$2gnd$3(DE-588)4112603-8 606 $aZeitschrift$2gnd$3(DE-588)4067488-5 608 $aperiodicals.$2aat 608 $aLegendy arturian?skie.$2dbn 608 $aCzasopismo literaturoznawcze.$2dbn 608 $aCriticism, interpretation, etc.$2fast 608 $aPeriodicals.$2fast 608 $aPeriodicals.$2lcgft 608 $aPe?riodiques.$2rvmgf 615 0$aArthurian romances$xHistory and criticism 615 6$aCycle d'Arthur$xHistoire et critique 615 7$aArthurian romances. 615 7$aArtusepik 615 7$aZeitschrift 676 $a809 676 $a809/.9351 712 02$aSouthern Methodist University. 712 02$aInternational Arthurian Society.$bNorth American Branch. 801 0$bOCLCS 801 1$bOCLCS 801 2$bNSD 801 2$bNTE 801 2$bBUF 801 2$bDLC 801 2$bOCLCQ 801 2$bEYM 801 2$bHUL 801 2$bOCLCQ 801 2$bOCLCF 801 2$bOCLCO 801 2$bOCLCQ 801 2$bGILDS 801 2$bOCLCO 801 2$bTOF 801 2$bVT2 801 2$bSFB 801 2$bUWK 801 2$bCNMTR 801 2$bOCLCQ 801 2$bUEJ 801 2$bQGK 801 2$bWAU 801 2$bOCLCL 801 2$bQ2U 801 2$bUKBOL 801 2$bOCLCE 801 2$bQE2 801 2$bUAB 801 2$bLND 801 2$bWAU 801 2$bOCLCL 801 2$bU3W 801 2$bOCLCQ 906 $aJOURNAL 912 $a9910130982803321 996 $aArthuriana$92194733 997 $aUNINA