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Entropies of Condensed Phases and Complex Systems  A First Principles Approach  Christian Spickermann  Buch  Springer Theses  Englisch  2011 - Spickermann, Christian
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Entropies of Condensed Phases and Complex Systems A First Principles Approach Christian Spickermann Buch Springer Theses Englisch 2011 - gebunden oder broschiert

2011, ISBN: 9783642157356

[ED: Gebunden], [PU: Springer Berlin], Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a nontrivial task... Mehr…

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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.. Mehr…

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Entropies of Condensed Phases and Complex Systems: A First Principles Approach (Springer Theses) - gebunden oder broschiert

ISBN: 3642157351

[SR: 3958889], Gebundene Ausgabe, [EAN: 9783642157356], Springer, Springer, Book, [PU: Springer], Springer, 189157, Chemie, 121, Naturwissenschaften & Technik, 541686, Kategorien, 186606,.. Mehr…

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Entropies of Condensed Phases and Complex Systems - Spickermann, Christian
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Spickermann, Christian:
Entropies of Condensed Phases and Complex Systems - gebunden oder broschiert

2011, ISBN: 9783642157356

ID: 70515275

Erscheinungsdatum: 02/2011, Medium: Buch, Einband: Gebunden, Titel: Entropies of Condensed Phases and Complex Systems, Titelzusatz: A First Principles Approach, Autor: Spickermann, Christ.. Mehr…

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Entropies of Condensed Phases and Complex Systems - neues Buch

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Details zum Buch
Entropies of Condensed Phases and Complex Systems: A First Principles Approach (Springer Theses)

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.

Detailangaben zum Buch - Entropies of Condensed Phases and Complex Systems: A First Principles Approach (Springer Theses)


EAN (ISBN-13): 9783642157356
ISBN (ISBN-10): 3642157351
Gebundene Ausgabe
Taschenbuch
Erscheinungsjahr: 2011
Herausgeber: Springer
225 Seiten
Gewicht: 0,554 kg
Sprache: eng/Englisch

Buch in der Datenbank seit 2009-06-17T08:25:43+02:00 (Berlin)
Detailseite zuletzt geändert am 2019-09-26T10:36:43+02:00 (Berlin)
ISBN/EAN: 9783642157356

ISBN - alternative Schreibweisen:
3-642-15735-1, 978-3-642-15735-6


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