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Record Nr. |
UNINA9910877646403321 |
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Autore |
Comba Peter |
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Titolo |
Molecular modeling of inorganic compounds / / Peter Comba, Trevor W. Hambley |
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Pubbl/distr/stampa |
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Weinheim ; ; New York, : Wiley-VCH, c2001 |
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ISBN |
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1-282-68809-X |
9786612688096 |
3-527-62812-6 |
3-527-62813-4 |
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Edizione |
[2nd, completely rev. and enl. ed.] |
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Descrizione fisica |
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1 online resource (346 p.) |
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Altri autori (Persone) |
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Disciplina |
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Soggetti |
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Inorganic compounds - Mathematical models |
Chemical models |
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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 (p. [309]-320) and index. |
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Nota di contenuto |
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Molecular Modeling of Inorganic Compounds; Contents; Preface to the Third Edition; Preface to the Second Edition; Preface to the First Edition; Part I: Theory; 1 Introduction; 1.1 Molecular Modeling; 1.2 Historical Background; 2 Molecular Modeling Methods in Brief; 2.1 Molecular Mechanics; 2.2 Quantum Mechanics; 2.2.1 Hartree-Fock Calculations; 2.2.2 Semi-Empirical Approaches; 2.2.3 Density Functional Theory; 2.2.4 Methods and Basis Sets; 2.3 Other Methods; 2.3.1 Conformational Searching; 2.3.1.1 Stochastic Methods; 2.3.1.2 Molecular Dynamics; 2.3.2 Database Searching; 2.3.3 Cluster Analysis |
2.3.4 Free Energy Perturbation2.3.5 QSAR; 3 Parameterization, Approximations and Limitations of Molecular Mechanics; 3.1 Concepts; 3.2 Potential Energy Functions; 3.2.1 Bond Length Deformation; 3.2.2 Valence Angle Deformation; 3.2.3 Torsion Angle Deformation; 3.2.4 Cross-Terms; 3.2.5 van der Waals Interactions; 3.2.6 Electrostatic Interactions; 3.2.7 Hydrogen Bonding Interactions; 3.2.8 Out-of-Plane Deformation; 3.3 Force-Field Parameters; 3.3.1 Bond Length Deformation; 3.3.2 Valence Angle Deformation; 3.3.3 Torsion Angle Deformation; 3.3.4 Out-of-Plane Deformation |
3.3.5 Non-Bonded Interactions3.3.6 Electrostatic Interactions; 3.3.7 |
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