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

2011, ISBN: 3642157351

Hardcover, [EAN: 9783642157356], Springer, Springer, Book, [PU: Springer], 2011-01-14, Springer, 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., 278020, Physical Chemistry, 278004, Chemistry, 57, Science & Nature, 1025612, Subjects, 266239, Books, 922858, Chaos & Dynamic Systems, 278409, Physics, 57, Science & Nature, 1025612, Subjects, 266239, Books, 278419, Mathematical, 278409, Physics, 57, Science & Nature, 1025612, Subjects, 266239, Books, 922846, Mechanics, 278409, Physics, 57, Science & Nature, 1025612, Subjects, 266239, Books, 922952, Physics, 277889, Cosmology, 278439, Relativity, 922868, Popular Science, 57, Science & Nature, 1025612, Subjects, 266239, Books, 564342, Chemistry, 564334, Scientific, Technical & Medical, 1025612, Subjects, 266239, Books, 564354, Physics, 571024, Applied Physics, 570990, Electricity, Magnetism & Electromagnetism, 571010, Mechanics, 570994, Particle Physics, 571004, Quantum Mechanics, 570600, Theoretical Physics, 564334, Scientific, Technical & Medical, 1025612, Subjects, 266239, Books

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Entropies of Condensed Phases and Complex Systems: A First Principles Approach - Spickermann, Christian
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Entropies of Condensed Phases and Complex Systems: A First Principles Approach - gebrauchtes Buch

ISBN: 9783642157356

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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 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: A First Principles Approach Spickermann, Christian, Springer

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Entropies of Condensed Phases and Complex Systems - neues Buch

ISBN: 9783642157356

[ED: Buch], [PU: Springer-Verlag GmbH], 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., [SC: 0.00], Neuware, gewerbliches Angebot, FixedPrice, [GW: 554g]

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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

[ED: Buch], [PU: Springer-Verlag GmbH], 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. -, [SC: 0.00], Neuware, gewerbliches Angebot, 246x164x20 mm, [GW: 554g]

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2016, ISBN: 3642157351

ID: 19968035893

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Entropies of Condensed Phases and Complex Systems
Autor:

Spickermann, Christian

Titel:

Entropies of Condensed Phases and Complex Systems

ISBN-Nummer:

3642157351

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 06.09.2016 23:45:37
ISBN/EAN: 3642157351

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

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