05151nam 2200697Ia 450 991045817260332120200520144314.0981-277-816-0(CKB)1000000000400808(EBL)1679422(OCoLC)879023631(SSID)ssj0000233707(PQKBManifestationID)11220113(PQKBTitleCode)TC0000233707(PQKBWorkID)10234820(PQKB)10917094(MiAaPQ)EBC1679422(WSP)00004865(Au-PeEL)EBL1679422(CaPaEBR)ebr10201241(CaONFJC)MIL505447(EXLCZ)99100000000040080819951013d2002 uy 0engur|n|---|||||txtccrRecent advances in density functional methodsPart III[electronic resource] /edited by Vincenzo Barone, Alessandro Bencini, Piercarlo FantucciSingapore ;River Edge, N.J. World Scientific20021 online resource (432 p.)Recent advances in computational chemistry ;v. 1Description based upon print version of record.981-02-4825-3 Includes bibliographical references and index.CONTENTS ; 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 ; ReferencesLocal Relaxation for Mn2+ and Fe3+ Impurities in Fluoroperovskites: Density Functional Study 1 Introduction ; 2 Theoretical ; 3 Results and discussion ; 4 Acknowledgement ; 5 ReferencesTheoretical 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 ; ReferencesApplications 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 Systems4 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 ; ReferencesA Hybrid Functional for the Exchange-Correlation Kernel in Time-Dependent Density Functional Theory 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 Recent advances in computational chemistry ;v. 1.Density functionalsQuantum chemistryElectronic structureElectronic books.Density functionals.Quantum chemistry.Electronic structure.542.85Barone Vincenzo358846Bencini Alessandro1951-977713Fantucci Piercarlo977714MiAaPQMiAaPQMiAaPQBOOK9910458172603321Recent advances in density functional methods2227438UNINA