Entropies of Condensed Phases and Complex Systems : A First Principles Approach - encadernado, livro de bolso
2011, ISBN: 3642157351
[EAN: 9783642157356], Neubuch, [SC: 0.0], [PU: Springer Berlin Heidelberg], MATHEMATIK / PHYSIK, CHEMIE; STATISTIK; DYNAMIK (PHYSIKALISCH) THERMODYNAMIK; WÄRMELEHRE ENTROPYCALCULATIONS; F… mais…
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2011, ISBN: 3642157351
[EAN: 9783642157356], Neubuch, [PU: Springer Berlin Heidelberg Jan 2011], MATHEMATIK / PHYSIK, CHEMIE; STATISTIK; DYNAMIK (PHYSIKALISCH) THERMODYNAMIK; WÄRMELEHRE ENTROPYCALCULATIONS; FIR… mais…
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2014, ISBN: 9783642157356
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2011, ISBN: 9783642157356
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2011, ISBN: 3642157351
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 en… mais…
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Entropies of Condensed Phases and Complex Systems : A First Principles Approach - encadernado, livro de bolso
2011, ISBN: 3642157351
[EAN: 9783642157356], Neubuch, [SC: 0.0], [PU: Springer Berlin Heidelberg], MATHEMATIK / PHYSIK, CHEMIE; STATISTIK; DYNAMIK (PHYSIKALISCH) THERMODYNAMIK; WÄRMELEHRE ENTROPYCALCULATIONS; F… mais…
Christian Spickermann:
Entropies of Condensed Phases and Complex Systems - encadernado, livro de bolso2011, ISBN: 3642157351
[EAN: 9783642157356], Neubuch, [PU: Springer Berlin Heidelberg Jan 2011], MATHEMATIK / PHYSIK, CHEMIE; STATISTIK; DYNAMIK (PHYSIKALISCH) THERMODYNAMIK; WÄRMELEHRE ENTROPYCALCULATIONS; FIR… mais…
2014
ISBN: 9783642157356
[ED: Buch], [PU: Springer Berlin Heidelberg], Neuware - Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a… mais…
2011, ISBN: 9783642157356
[ED: Gebunden], [PU: Springer Berlin Heidelberg], Dieser Artikel ist ein Print on Demand Artikel und wird nach Ihrer Bestellung fuer Sie gedruckt. Nominated by Wilhelm-Ostwald Institute o… mais…
2011, ISBN: 3642157351
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 en… mais…
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Dados detalhados do livro - Entropies of Condensed Phases and Complex Systems: A First Principles Approach (Springer Theses)
EAN (ISBN-13): 9783642157356
ISBN (ISBN-10): 3642157351
Livro de capa dura
Livro de bolso
Ano de publicação: 2011
Editor/Editora: Springer
225 Páginas
Peso: 0,554 kg
Língua: eng/Englisch
Livro na base de dados desde 2009-06-17T07:25:43+01:00 (Lisbon)
Página de detalhes modificada pela última vez em 2023-11-13T10:13:20+00:00 (Lisbon)
Número ISBN/EAN: 3642157351
Número ISBN - Ortografia alternativa:
3-642-15735-1, 978-3-642-15735-6
Ortografia alternativa e termos de pesquisa relacionados:
Autor do livro: spickermann, spick, christian
Título do livro: system entropie, entropies condensed phases and complex systems first principles approach springer theses
Dados da editora
Autor: Christian Spickermann
Título: Springer Theses; Entropies of Condensed Phases and Complex Systems - A First Principles Approach
Editora: Springer; Springer Berlin
225 Páginas
Ano de publicação: 2011-01-14
Berlin; Heidelberg; DE
Impresso / Feito em
Língua: Inglês
106,99 € (DE)
109,99 € (AT)
118,00 CHF (CH)
POD
XVI, 225 p.
BB; Hardcover, Softcover / Chemie/Theoretische Chemie; Quanten- und theoretische Chemie; Verstehen; Chemie; 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; Theoretical Chemistry; Complex Systems; Thermodynamics; Mathematical Applications in Chemistry; Theoretical, Mathematical and Computational Physics; Kybernetik und Systemtheorie; Thermodynamik und Wärme; Mathematische Physik; BC
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.Nominated by Wilhelm-Ostwald Institute of Physical and Theoretical Chemistry Leipzig, Germany, for a Springer Theses Prize Demonstrates how the systematic improvement of calculated thermodynamics is possible using highly accurate quantum chemical data and applying models and methods Increases our understanding of the nature of condensed phase thermodynamics Includes supplementary material: sn.pub/extras
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