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Entropies of Condensed Phases and Complex Systems A First Principles Approach /
Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a nontrivial task. Nonetheless, accurate treatment of inter-particle interactions, in terms of quantum chemical first principles methods, is a prerequisite for many appli...
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Autor Corporativo: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Berlin, Heidelberg :
Springer Berlin Heidelberg : Imprint: Springer,
2011.
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| Edición: | 1st ed. 2011. |
| Colección: | Springer Theses, Recognizing Outstanding Ph.D. Research,
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| Temas: | |
| Acceso en línea: | Texto Completo |
MARC
| LEADER | 00000nam a22000005i 4500 | ||
|---|---|---|---|
| 001 | 978-3-642-15736-3 | ||
| 003 | DE-He213 | ||
| 005 | 20220116213500.0 | ||
| 007 | cr nn 008mamaa | ||
| 008 | 110117s2011 gw | s |||| 0|eng d | ||
| 020 | |a 9783642157363 |9 978-3-642-15736-3 | ||
| 024 | 7 | |a 10.1007/978-3-642-15736-3 |2 doi | |
| 050 | 4 | |a QD450-801 | |
| 072 | 7 | |a PNRP |2 bicssc | |
| 072 | 7 | |a SCI013050 |2 bisacsh | |
| 072 | 7 | |a PNRP |2 thema | |
| 082 | 0 | 4 | |a 541.2 |2 23 |
| 100 | 1 | |a Spickermann, Christian. |e author. |4 aut |4 http://id.loc.gov/vocabulary/relators/aut | |
| 245 | 1 | 0 | |a Entropies of Condensed Phases and Complex Systems |h [electronic resource] : |b A First Principles Approach / |c by Christian Spickermann. |
| 250 | |a 1st ed. 2011. | ||
| 264 | 1 | |a Berlin, Heidelberg : |b Springer Berlin Heidelberg : |b Imprint: Springer, |c 2011. | |
| 300 | |a XVI, 225 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 Springer Theses, Recognizing Outstanding Ph.D. Research, |x 2190-5061 | |
| 505 | 0 | |a Introduction -- From atomistic calculations to thermodynamic quantities -- Assessment of the rigid rotor harmonic oscillator model at increased -- Densities -- Liquid phase thermodynamics from the quantum cluster equilibrium -- model -- Phase transitions -- Outlook. | |
| 520 | |a Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a nontrivial task. Nonetheless, accurate treatment of inter-particle interactions, in terms of quantum chemical first principles methods, is a prerequisite for many applications, because of the complexity of both reactants and solvents in modern molecular sciences. Currently, a straightforward calculation of thermodynamic properties from these methods is only possible for high-temperature and low- density systems. Although the enthalpy of a system can often be predicted to a good level of precision with this ideal gas approach, calculating the entropy contribution to the free energy is problematic, especially as the density of the system increases. This thesis contains a compact and coherent introduction of basic theoretical features. The foundations are then laid for the development of approaches suitable for calculation of condensed phase entropies on the basis of well-established quantum chemical methods. The main emphasis of this work is on realistic systems in solution, which is the most important environment for chemical synthesis. The presented results demonstrate how isolated molecular concepts typically employed in modern quantum chemistry can be extended for the accurate determination of thermodynamic properties by means of scale- transferring approaches. | ||
| 650 | 0 | |a Chemistry, Physical and theoretical. | |
| 650 | 0 | |a System theory. | |
| 650 | 0 | |a Thermodynamics. | |
| 650 | 0 | |a Chemometrics. | |
| 650 | 0 | |a Mathematical physics. | |
| 650 | 1 | 4 | |a Theoretical Chemistry. |
| 650 | 2 | 4 | |a Complex Systems. |
| 650 | 2 | 4 | |a Thermodynamics. |
| 650 | 2 | 4 | |a Mathematical Applications in Chemistry. |
| 650 | 2 | 4 | |a Theoretical, Mathematical and Computational Physics. |
| 710 | 2 | |a SpringerLink (Online service) | |
| 773 | 0 | |t Springer Nature eBook | |
| 776 | 0 | 8 | |i Printed edition: |z 9783642157356 |
| 776 | 0 | 8 | |i Printed edition: |z 9783642266782 |
| 776 | 0 | 8 | |i Printed edition: |z 9783642157370 |
| 830 | 0 | |a Springer Theses, Recognizing Outstanding Ph.D. Research, |x 2190-5061 | |
| 856 | 4 | 0 | |u https://doi.uam.elogim.com/10.1007/978-3-642-15736-3 |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) | ||