Hybrid methods of molecular modeling
Hybrid Methods of Molecular Modeling is a self-contained advanced review volume. It provides a step by step derivation of the consistent theoretical picture of hybrid modeling methods and a thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory. The b...
Uloženo v:
| Hlavní autor: | |
|---|---|
| Médium: | Livre numérique |
| Jazyk: | Anglais |
| Vydáno: |
Dordrecht :
Springer Netherlands
[20..].
Cham : Springer Nature |
| Vydání: | 1st ed. 2008. |
| Edice: | Progress in Theoretical Chemistry and Physics
17 |
| On-line přístup: | Accès sur la plateforme de l'éditeur Accès sur la plateforme Istex Accès Université d'Orléans Accès INSA CVL |
| Poznámka: |
Archives Springer e-books (Licence nationale) Archives Springer e-books (Licence nationale) |
| Autres localisations: | Voir dans le Sudoc |
| Edition sous un autre format: | • Hybrid Methods of Molecular Modeling, Texte imprimé, 9781402081880 • Hybrid Methods of Molecular Modeling, Texte imprimé, 9789048177998 • Hybrid Methods of Molecular Modeling, Texte imprimé, 9789048119387 |
Obsah:
- Molecular modeling: Motivation and general setting Molecular potential energy Basics of quantum mechanical technique Alternative representations Basics of quantum chemistry Alternative tools Separating electronic variables Hybrid perspective: Ab initio methods Pseudopotential methods and valence approximation Hartree-Fock-Roothaan based semiempirics Non-Hartree-Fock semiempirics Molecular mechanics Hybrid methods for complex systems Deductive molecular mechanics: Motivation Electronic structure in SLG approximation DMM family What is DMM? Intersubsystem frontier Conclusion Coordination compounds: Characteristic of coordination compounds (CCs) Hybrid and classical models of CCs Qualitative picture of bonding in metal complexes Hybrid model for CCs Mechanistic model for stereochemistry of CCs Hybrid models of spin-active compounds Conclusion