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Record Nr. |
UNINA9910458101003321 |
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Titolo |
Computational chemistry [[electronic resource] ] : reviews of current trends . Volume 10 / / editor, Jerzy Leszczynski |
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Pubbl/distr/stampa |
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Singapore ; ; River Edge, N.J., : World Scientific, c2006 |
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ISBN |
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1-281-37893-3 |
9786611378936 |
981-277-387-8 |
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Descrizione fisica |
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1 online resource (345 p.) |
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Collana |
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Computational chemistry ; ; v. 10 |
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Altri autori (Persone) |
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Disciplina |
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Soggetti |
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Atmospheric chemistry |
Chemistry - Mathematics |
Electronic books. |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Note generali |
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Description based upon print version of record. |
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Nota di bibliografia |
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Includes bibliographical references and index. |
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Nota di contenuto |
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CONTENTS ; 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 |
4 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 |
Appendix 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 |
5 Electronic Structure of the Fe8 Molecular Magnet 6 Mn12-Acetate and Its Derivatives ; 7 The Mn4 Monomer and Dimer ; 8 The Co4 Molecular |
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