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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...
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Autor Corporativo: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Dordrecht :
Springer Netherlands : Imprint: Springer,
2008.
|
| Edición: | 1st ed. 2008. |
| Colección: | Progress in Theoretical Chemistry and Physics,
17 |
| Temas: | |
| Acceso en línea: | Texto Completo |
MARC
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| 001 | 978-1-4020-8189-7 | ||
| 003 | DE-He213 | ||
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| 008 | 100301s2008 ne | s |||| 0|eng d | ||
| 020 | |a 9781402081897 |9 978-1-4020-8189-7 | ||
| 024 | 7 | |a 10.1007/978-1-4020-8189-7 |2 doi | |
| 050 | 4 | |a QD450-801 | |
| 072 | 7 | |a PNRP |2 bicssc | |
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| 072 | 7 | |a PNRP |2 thema | |
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| 100 | 1 | |a Tchougréeff, Andrei L. |e author. |4 aut |4 http://id.loc.gov/vocabulary/relators/aut | |
| 245 | 1 | 0 | |a Hybrid Methods of Molecular Modeling |h [electronic resource] / |c by Andrei L. Tchougréeff. |
| 250 | |a 1st ed. 2008. | ||
| 264 | 1 | |a Dordrecht : |b Springer Netherlands : |b Imprint: Springer, |c 2008. | |
| 300 | |a XVIII, 344 p. |b online resource. | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
| 338 | |a online resource |b cr |2 rdacarrier | ||
| 347 | |a text file |b PDF |2 rda | ||
| 490 | 1 | |a Progress in Theoretical Chemistry and Physics, |x 2215-0129 ; |v 17 | |
| 505 | 0 | |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. | |
| 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. | ||
| 650 | 0 | |a Chemistry, Physical and theoretical. | |
| 650 | 0 | |a Chemistry-Data processing. | |
| 650 | 0 | |a Physical chemistry. | |
| 650 | 0 | |a Materials science. | |
| 650 | 0 | |a Nanotechnology. | |
| 650 | 0 | |a Bioinformatics. | |
| 650 | 1 | 4 | |a Theoretical Chemistry. |
| 650 | 2 | 4 | |a Computational Chemistry. |
| 650 | 2 | 4 | |a Physical Chemistry. |
| 650 | 2 | 4 | |a Materials Science. |
| 650 | 2 | 4 | |a Nanotechnology. |
| 650 | 2 | 4 | |a Computational and Systems Biology. |
| 710 | 2 | |a SpringerLink (Online service) | |
| 773 | 0 | |t Springer Nature eBook | |
| 776 | 0 | 8 | |i Printed edition: |z 9789048119387 |
| 776 | 0 | 8 | |i Printed edition: |z 9789048177998 |
| 776 | 0 | 8 | |i Printed edition: |z 9781402081880 |
| 830 | 0 | |a Progress in Theoretical Chemistry and Physics, |x 2215-0129 ; |v 17 | |
| 856 | 4 | 0 | |u https://doi.uam.elogim.com/10.1007/978-1-4020-8189-7 |z Texto Completo |
| 912 | |a ZDB-2-CMS | ||
| 912 | |a ZDB-2-SXC | ||
| 950 | |a Chemistry and Materials Science (SpringerNature-11644) | ||
| 950 | |a Chemistry and Material Science (R0) (SpringerNature-43709) | ||