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

ISBN: 9783642157363

ID: 9783642157363

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 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. 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. 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 Math. Applications, Springer Berlin

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Entropies of Condensed Phases and Complex Systems, A First Principles Approach - Christian Spickermann
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2015, ISBN: 9783642157363

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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 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..., 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.Taal: Engels; Formaat: ePub met kopieerbeveiliging (DRM) van Adobe; Kopieerrechten: Het kopiëren van (delen van) de pagina's is niet toegestaan ; Geschikt voor: Alle e-readers te koop bij bol.com (of compatible voor PDF of ePub). Telefoons en tablets met Google Android (1.6 of hoger) voorzien van bol.com boekenbol app. PC en Mac; Verschijningsdatum: oktober 2015; ISBN10: 364215736X; ISBN13: 9783642157363; , Engelstalig | Ebook | 2015, Exacte wetenschappen, Scheikunde, Exacte wetenschappen, Wiskunde & Statistiek, Springer

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Entropies of Condensed Phases and Complex Systems - Christian Spickermann
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1

ISBN: 9783642157363

ID: 203179783642157363

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 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. Physical & Theoretical, Chemistry, Entropies of Condensed Phases and Complex Systems~~ Christian Spickermann~~Physical & Theoretical~~Chemistry~~9783642157363, en, Entropies of Condensed Phases and Complex Systems, Christian Spickermann, 9783642157363, Springer, 01/18/2011, , , , Springer, 01/18/2011

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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: 9783642157363

ID: 125819442

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. 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. eBook eBooks>Fremdsprachige eBooks>Englische eBooks>Sach- & Fachthemen>Chemie, [PU: Springer, Berlin/Heidelberg/New York, NY]

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Entropies of Condensed Phases and Complex Systems - Christian Spickermann
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Entropies of Condensed Phases and Complex Systems
Autor:

Spickermann, Christian

Titel:

Entropies of Condensed Phases and Complex Systems

ISBN-Nummer:

9783642157363

Detailangaben zum Buch - Entropies of Condensed Phases and Complex Systems


EAN (ISBN-13): 9783642157363
ISBN (ISBN-10): 364215736X
Erscheinungsjahr: 2011
Herausgeber: Springer Berlin
225 Seiten
Sprache: eng/Englisch

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Buch zuletzt gefunden am 06.09.2016 23:45:38
ISBN/EAN: 9783642157363

ISBN - alternative Schreibweisen:
3-642-15736-X, 978-3-642-15736-3

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