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Entropies of Condensed Phases and Complex Systems : A First Principles Approach - Christian Spickermann
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2011, ISBN: 3642157351

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[EAN: 9783642157356], Neubuch, [SC: 0.0], [PU: Springer-Verlag Gmbh Jan 2011], MATHEMATIK / PHYSIK, CHEMIE; STATISTIK; DYNAMIK (PHYSIKALISCH) THERMODYNAMIK; WÄRMELEHRE THERMODYNAMIK, Neuware - 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. 225 pp. Englisch

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Entropies of Condensed Phases and Complex Systems: A First Principles Approach - Christian Spickermann
Vergriffenes Buch, derzeit bei uns nicht verfügbar.
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Christian Spickermann:
Entropies of Condensed Phases and Complex Systems: A First Principles Approach - neues Buch

ISBN: 9783642157356

ID: 978364215735

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. Christian Spickermann, Books, Science and Nature, Entropies of Condensed Phases and Complex Systems: A First Principles Approach Books>Science and Nature, Springer Berlin Heidelberg

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Entropies of Condensed Phases and Complex Systems - Christian Spickermann
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Christian Spickermann:
Entropies of Condensed Phases and Complex Systems - neues Buch

ISBN: 9783642157356

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Chemistry; Theoretical and Computational Chemistry; Complex Systems; Thermodynamics; Math. Applications in Chemistry; Statistical Physics and Dynamical Systems 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 Books, Springer Nature

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Gebr. - Entropies of Condensed Phases and Complex Systems: A First Principles Approach (Springer Theses)
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Letzte Aktualisierung am: 19.02.2018 10:43:59 Binding: Gebundene Ausgabe, Edition: 2011, Label: Springer, Publisher: Springer, PackageQuantity: 1, medium: Gebundene Ausgabe, numberOfPages: 225, publicationDate: 2011-01-14, authors: Christian Spickermann, languages: english, ISBN: 3642157351 Bücher, Christian Spickermann -

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Entropies of Condensed Phases and Complex Systems - Spickermann, Christian
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Entropies of Condensed Phases and Complex Systems

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


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

Buch in der Datenbank seit 17.06.2009 08:25:43
Buch zuletzt gefunden am 15.04.2018 23:24:58
ISBN/EAN: 9783642157356

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


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