LEADER 05151nam 2200697Ia 450 001 9910458172603321 005 20200520144314.0 010 $a981-277-816-0 035 $a(CKB)1000000000400808 035 $a(EBL)1679422 035 $a(OCoLC)879023631 035 $a(SSID)ssj0000233707 035 $a(PQKBManifestationID)11220113 035 $a(PQKBTitleCode)TC0000233707 035 $a(PQKBWorkID)10234820 035 $a(PQKB)10917094 035 $a(MiAaPQ)EBC1679422 035 $a(WSP)00004865 035 $a(Au-PeEL)EBL1679422 035 $a(CaPaEBR)ebr10201241 035 $a(CaONFJC)MIL505447 035 $a(EXLCZ)991000000000400808 100 $a19951013d2002 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aRecent advances in density functional methods$hPart III$b[electronic resource] /$fedited by Vincenzo Barone, Alessandro Bencini, Piercarlo Fantucci 210 $aSingapore ;$aRiver Edge, N.J. $cWorld Scientific$d2002 215 $a1 online resource (432 p.) 225 1 $aRecent advances in computational chemistry ;$vv. 1 300 $aDescription based upon print version of record. 311 $a981-02-4825-3 320 $aIncludes bibliographical references and index. 327 $aCONTENTS ; Preface ; Theoretical Study of the Transition-Metal Silonyl Complexes M-SiO and M-(SiO)2: M = Cu Ag or Au ; 1 Introduction ; 2 Results and Discussion ; 3 Concluding Remarks ; References 327 $aLocal Relaxation for Mn2+ and Fe3+ Impurities in Fluoroperovskites: Density Functional Study 1 Introduction ; 2 Theoretical ; 3 Results and discussion ; 4 Acknowledgement ; 5 References 327 $aTheoretical Exploration of Single and Multi State Femtosecond Nuclear Dynamics of Small Metallic Clusters Using the DF Method 1 Introduction ; 2 Computational ; 3 Results and Discussion of Dynamics of Li+9 Cluster ; 4 Multi State Dynamics of Ag4- /Ag4/Ag4+ ; 5 Conclusion ; References 327 $aApplications of Density Functional Theory in Solid State Chemistry 1 Introduction ; 2 Spin States in Bimetallic Clusters: Effects on Structure and Energetics ; 3 Electronic Structure Magnetic Ordering in BEDT-TTF Charge Transfer Salts ; 3.1 Isolated Molecules ; 3.2 Periodic Systems 327 $a4 Peroxy Species: Environmental and Electron Correlation Effects 4.1 Crystalline Ionic Peroxide Materials ; 4.2 Peroxy Species in Bulk Zeolites and Related Materials ; 5. Conclusion ; 6 Acknowledgements ; References 327 $aA Hybrid Functional for the Exchange-Correlation Kernel in Time-Dependent Density Functional Theory 330 $a In the last few years, much attention has been given by theoretical chemists to the development of more accurate model functionals and faster computational techniques including excited electronic states. The 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics, held in Rome, Italy, on 6-10 September 1999, gathered chemists and physicists to present and discuss state-of-the-art methodological developments and applications of density functional theory (DFT) to increasingly complex systems. The scientists shared their knowledge and experience in 410 0$aRecent advances in computational chemistry ;$vv. 1. 606 $aDensity functionals 606 $aQuantum chemistry 606 $aElectronic structure 608 $aElectronic books. 615 0$aDensity functionals. 615 0$aQuantum chemistry. 615 0$aElectronic structure. 676 $a542.85 701 $aBarone$b Vincenzo$0358846 701 $aBencini$b Alessandro$f1951-$0977713 701 $aFantucci$b Piercarlo$0977714 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910458172603321 996 $aRecent advances in density functional methods$92227438 997 $aUNINA