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...
محفوظ في:
| المؤلف الرئيسي: | |
|---|---|
| التنسيق: | Livre numérique |
| اللغة: | Anglais |
| منشور في: |
Dordrecht :
Springer Netherlands
[20..].
Cham : Springer Nature |
| الطبعة: | 1st ed. 2008. |
| سلاسل: | Progress in Theoretical Chemistry and Physics
17 |
| الوصول للمادة أونلاين: | Accès sur la plateforme de l'éditeur Accès sur la plateforme Istex Accès Université d'Orléans Accès INSA CVL |
| ملاحظة: |
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 |
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| 008 | 081009q2000 xx ||| |||| 00| 0 eng d | ||
| 009 | PPN128122919 | ||
| 020 | |a 9781402081897 | ||
| 020 | |a 9781402081897 | ||
| 041 | 0 | |a eng | |
| 082 | |a 541.2 | ||
| 100 | 1 | |a Tchougréeff, Andrei L. | |
| 245 | 1 | 0 | |a Hybrid methods of molecular modeling |c by Andrei L. Tchougréeff. |
| 250 | |a 1st ed. 2008. | ||
| 260 | |a Dordrecht : |b Springer Netherlands. | ||
| 260 | |a Cham : |b Springer Nature, |c [20..]. | ||
| 490 | 0 | |a Progress in Theoretical Chemistry and Physics |v 17 |x 2215-0129 | |
| 500 | |a Archives Springer e-books (Licence nationale) | ||
| 500 | |a Archives Springer e-books (Licence nationale) | ||
| 505 | 1 | |a 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 | |
| 506 | |a Accès en ligne pour les établissements français bénéficiaires des licences nationales | ||
| 506 | |a Accès soumis à abonnement pour tout autre établissement | ||
| 506 | |a Conditions particulières de réutilisation pour les bénéficiaires des licences nationales. https://www.licencesnationales.fr/springer-nature-ebooks-contrat-licence-ln-2017 | ||
| 520 | |a 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 book presents its material sequentially, paying attention both to the physical soundness of the approximations used and to the mathematical rigor necessary for the practical development of the robust modeling code. Historical remarks are given when it is necessary to put the current work in a more general context and to establish a relationship with other areas of computational chemistry. The reader should have experience with the rudimentary concepts of computational chemistry and/or molecular modeling. A basic knowledge of operators, wave functions, and electron densities is required. The book is also intended both for practicing experts in computational materials science, nanoscience, biochemistry, and those who are interested in broadening their knowledge with the current concepts of hybrid modeling and its limitations | ||
| 776 | 0 | |t Hybrid Methods of Molecular Modeling |b Texte imprimé |z 9781402081880 | |
| 776 | 0 | |t Hybrid Methods of Molecular Modeling |b Texte imprimé |z 9789048177998 | |
| 776 | 0 | |t Hybrid Methods of Molecular Modeling |b Texte imprimé |z 9789048119387 | |
| 856 | 4 | |q PDF |u https://doi.org/10.1007/978-1-4020-8189-7 |z Accès sur la plateforme de l'éditeur | |
| 856 | 4 | |u https://revue-sommaire.istex.fr/ark:/67375/8Q1-2CV9HTP1-B |z Accès sur la plateforme Istex | |
| 856 | 4 | |5 452349901:747858020 |u https://ezproxy.univ-orleans.fr/login?url=https://dx.doi.org/10.1007/978-1-4020-8189-7 |z Accès Université d'Orléans | |
| 856 | 4 | |5 180339901:75087550X |u https://ezproxy.insa-cvl.fr/login?qurl=https://dx.doi.org/10.1007/978-1-4020-8189-7 |z Accès INSA CVL | |
| 997 | |0 940674 |1 Livre numérique |a Ressource numérique |b INSA |b ENSA |c 0/Bibliothèque numérique/ |c 1/Bibliothèque numérique/Autre ressource numérique/ | ||