Synopsis
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 entropies on the basis of well-established quantum chemical methods.
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Présentation de l'éditeur
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.
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Entropies of Condensed Phases and Complex Systems: A First Principles Approach (Springer Theses)
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Entropies of Condensed Phases and Complex Systems; A First Principles Approach (Publisher series: Springer Theses Recognizing Outstanding PH.D Research.)
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[978-3-642-15735-6] 2011. (Hardcover) Fine, no dust jacket. 225pp. Illustrations, tables, formulas, references, index. Publisher series: Springer Theses Recognizing Outstanding PH.D Research. (Science, Chemistry, Science). N° de réf. du vendeur 159885
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Entropies of Condensed Phases and Complex Systems: A First Principles Approach (Springer Theses)
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Entropies of Condensed Phases and Complex Systems
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Springer Berlin Heidelberg Jan 2011, 2011
ISBN 10 : 3642157351
ISBN 13 : 9783642157356
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Buch. Etat : Neu. This item is printed on demand - it takes 3-4 days longer - 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. 244 pp. Englisch. N° de réf. du vendeur 9783642157356
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Entropies of Condensed Phases and Complex Systems
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Springer Berlin Heidelberg, 2011
ISBN 10 : 3642157351
ISBN 13 : 9783642157356
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Gebunden. Etat : New. Dieser Artikel ist ein Print on Demand Artikel und wird nach Ihrer Bestellung fuer Sie gedruckt. Nominated by Wilhelm-Ostwald Institute of Physical and Theoretical Chemistry Leipzig, Germany, for a Springer Theses PrizeDemonstrates how the systematic improvement of calculated thermodynamics is possible using highly accurate quantum chemical d. N° de réf. du vendeur 5050922
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First Principles Approaches to the Entropy of Condensed Phases and Complex Systems
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Hardcover. Etat : Brand New. 225 pages. 9.25x6.25x0.75 inches. In Stock. N° de réf. du vendeur x-3642157351
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Entropies of Condensed Phases and Complex Systems | A First Principles Approach
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ISBN 10 : 3642157351
ISBN 13 : 9783642157356
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Buch. Etat : Neu. Entropies of Condensed Phases and Complex Systems | A First Principles Approach | Christian Spickermann | Buch | xvi | Englisch | 2011 | Springer-Verlag GmbH | EAN 9783642157356 | Verantwortliche Person für die EU: Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg, juergen[dot]hartmann[at]springer[dot]com | Anbieter: preigu Print on Demand. N° de réf. du vendeur 107432804
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Entropies of Condensed Phases and Complex Systems
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Springer Berlin Heidelberg, Springer Berlin Heidelberg Jan 2011, 2011
ISBN 10 : 3642157351
ISBN 13 : 9783642157356
Neuf
Couverture rigide
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Buch. Etat : Neu. 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.Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg 244 pp. Englisch. N° de réf. du vendeur 9783642157356
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Entropies of Condensed Phases and Complex Systems : A First Principles Approach
Edité par
Springer Berlin Heidelberg, 2011
ISBN 10 : 3642157351
ISBN 13 : 9783642157356
Neuf
Couverture rigide
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Buch. Etat : Neu. Druck auf Anfrage Neuware - Printed after ordering - 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. N° de réf. du vendeur 9783642157356
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Entropies of Condensed Phases and Complex Systems : A First Principles Approach
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Springer Berlin Heidelberg, 2011
ISBN 10 : 3642157351
ISBN 13 : 9783642157356
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