ISBN: 9783642157363
Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a nontrivial task. Nonetheless, accurate treatment of int… Plus…
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ISBN: 9783642157363
This thesis presents a compact and coherent introduction of basic theoretical features, which provides a foundation for the development of approaches for calculation of condensed phase en… Plus…
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2011, ISBN: 9783642157363
A First Principles Approach, eBooks, eBook Download (PDF), 2011, [PU: Springer Berlin], Seiten: 225, Springer Berlin, 2011
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2011, ISBN: 9783642157363
A First Principles Approach, eBooks, eBook Download (PDF), 2011, [PU: Springer Berlin], Springer Berlin, 2011
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ISBN: 9783642157363
Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a nontrivial task. Nonetheless, accurate treatment of int… Plus…
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Entropies of Condensed Phases and Complex Systems : A First Principles Approach - nouveau livreISBN: 9783642157363
This thesis presents a compact and coherent introduction of basic theoretical features, which provides a foundation for the development of approaches for calculation of condensed phase en… Plus…
ISBN: 9783642157363
Entropies of Condensed Phases and Complex Systems - A First Principles Approach: ab 96.49 € eBooks > Fachthemen & Wissenschaft > Wissenschaften allgemein Springer-Verlag GmbH eBook als pd… Plus…
2011, ISBN: 9783642157363
A First Principles Approach, eBooks, eBook Download (PDF), 2011, [PU: Springer Berlin], Seiten: 225, Springer Berlin, 2011
2011, ISBN: 9783642157363
A First Principles Approach, eBooks, eBook Download (PDF), 2011, [PU: Springer Berlin], Springer Berlin, 2011
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Informations détaillées sur le livre - Entropies of Condensed Phases and Complex Systems
EAN (ISBN-13): 9783642157363
ISBN (ISBN-10): 364215736X
Date de parution: 2011
Editeur: Springer Berlin
225 Pages
Langue: eng/Englisch
Livre dans la base de données depuis 2011-07-14T12:21:54+02:00 (Zurich)
Page de détail modifiée en dernier sur 2024-01-19T10:49:59+01:00 (Zurich)
ISBN/EAN: 9783642157363
ISBN - Autres types d'écriture:
3-642-15736-X, 978-3-642-15736-3
Autres types d'écriture et termes associés:
Auteur du livre: spickermann, spick, corentin
Titre du livre: springer, principles systems, system entropie, phases, complex systems
Données de l'éditeur
Auteur: Christian Spickermann
Titre: Springer Theses; Entropies of Condensed Phases and Complex Systems - A First Principles Approach
Editeur: Springer; Springer Berlin
225 Pages
Date de parution: 2011-01-18
Berlin; Heidelberg; DE
Langue: Anglais
96,29 € (DE)
99,00 € (AT)
118,00 CHF (CH)
Available
XVI, 225 p.
EA; E107; eBook; Nonbooks, PBS / Chemie/Theoretische Chemie; Quanten- und theoretische Chemie; Verstehen; Entropy calculations; First principles methods; Liquid phase thermodynamics; Liquid vapor phase transition; Quantum Cluster Equilibrium model; Rigid-rotor-harmonic-oscillator approximation; Solvent effects; Supramolecular Chemistry; B; Theoretical Chemistry; Complex Systems; Thermodynamics; Mathematical Applications in Chemistry; Theoretical, Mathematical and Computational Physics; Chemistry and Materials Science; Kybernetik und Systemtheorie; Thermodynamik und Wärme; Mathematische Physik; BC
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.Nominated by Wilhelm-Ostwald Institute of Physical and Theoretical Chemistry Leipzig, Germany, for a Springer Theses Prize Demonstrates how the systematic improvement of calculated thermodynamics is possible using highly accurate quantum chemical data and applying models and methods Increases our understanding of the nature of condensed phase thermodynamics Includes supplementary material: sn.pub/extras
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