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Recent advances in density functional methods . Part III [[electronic resource] /] / edited by Vincenzo Barone, Alessandro Bencini, Piercarlo Fantucci
| Recent advances in density functional methods . Part III [[electronic resource] /] / edited by Vincenzo Barone, Alessandro Bencini, Piercarlo Fantucci |
| Pubbl/distr/stampa | Singapore ; ; River Edge, N.J., : World Scientific, 2002 |
| Descrizione fisica | 1 online resource (432 p.) |
| Disciplina | 542.85 |
| Altri autori (Persone) |
BaroneVincenzo
BenciniAlessandro <1951-> FantucciPiercarlo |
| Collana | Recent advances in computational chemistry |
| Soggetto topico |
Density functionals
Quantum chemistry Electronic structure |
| Soggetto genere / forma | Electronic books. |
| ISBN | 981-277-816-0 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
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 ; References
Local Relaxation for Mn2+ and Fe3+ Impurities in Fluoroperovskites: Density Functional Study 1 Introduction ; 2 Theoretical ; 3 Results and discussion ; 4 Acknowledgement ; 5 References Theoretical 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 Applications 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 4 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 A Hybrid Functional for the Exchange-Correlation Kernel in Time-Dependent Density Functional Theory |
| Record Nr. | UNINA-9910458172603321 |
| Singapore ; ; River Edge, N.J., : World Scientific, 2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Recent advances in density functional methods . Part III [[electronic resource] /] / edited by Vincenzo Barone, Alessandro Bencini, Piercarlo Fantucci
| Recent advances in density functional methods . Part III [[electronic resource] /] / edited by Vincenzo Barone, Alessandro Bencini, Piercarlo Fantucci |
| Pubbl/distr/stampa | Singapore ; ; River Edge, N.J., : World Scientific, 2002 |
| Descrizione fisica | 1 online resource (432 p.) |
| Disciplina | 542.85 |
| Altri autori (Persone) |
BaroneVincenzo
BenciniAlessandro <1951-> FantucciPiercarlo |
| Collana | Recent advances in computational chemistry |
| Soggetto topico |
Density functionals
Quantum chemistry Electronic structure |
| ISBN | 981-277-816-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
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 ; References
Local Relaxation for Mn2+ and Fe3+ Impurities in Fluoroperovskites: Density Functional Study 1 Introduction ; 2 Theoretical ; 3 Results and discussion ; 4 Acknowledgement ; 5 References Theoretical 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 Applications 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 4 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 A Hybrid Functional for the Exchange-Correlation Kernel in Time-Dependent Density Functional Theory |
| Record Nr. | UNINA-9910784783603321 |
| Singapore ; ; River Edge, N.J., : World Scientific, 2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Recent advances in density functional methods . Part III / / edited by Vincenzo Barone, Alessandro Bencini, Piercarlo Fantucci
| Recent advances in density functional methods . Part III / / edited by Vincenzo Barone, Alessandro Bencini, Piercarlo Fantucci |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Singapore ; ; River Edge, N.J., : World Scientific, 2002 |
| Descrizione fisica | 1 online resource (432 p.) |
| Disciplina | 542.85 |
| Altri autori (Persone) |
BaroneVincenzo
BenciniAlessandro <1951-> FantucciPiercarlo |
| Collana | Recent advances in computational chemistry |
| Soggetto topico |
Density functionals
Quantum chemistry Electronic structure |
| ISBN | 981-277-816-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
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 ; References
Local Relaxation for Mn2+ and Fe3+ Impurities in Fluoroperovskites: Density Functional Study 1 Introduction ; 2 Theoretical ; 3 Results and discussion ; 4 Acknowledgement ; 5 References Theoretical 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 Applications 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 4 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 A Hybrid Functional for the Exchange-Correlation Kernel in Time-Dependent Density Functional Theory |
| Record Nr. | UNINA-9910815159703321 |
| Singapore ; ; River Edge, N.J., : World Scientific, 2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||