ISBN: 9783642157363
Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a nontrivial task. Nonetheless, accurate treatment of int… mais…
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ISBN: 9783642157363
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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ISBN: 9783642157363
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2011, ISBN: 9783642157363
A First Principles Approach, eBooks, eBook Download (PDF), 2011, [PU: Springer Berlin], Seiten: 225, Springer Berlin, 2011
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2011, ISBN: 9783642157363
A First Principles Approach, eBooks, eBook Download (PDF), 2011, [PU: Springer Berlin], Springer Berlin, 2011
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ISBN: 9783642157363
Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a nontrivial task. Nonetheless, accurate treatment of int… mais…
Corentin Briat:
Entropies of Condensed Phases and Complex Systems : A First Principles Approach - nuovo livroISBN: 9783642157363
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…
ISBN: 9783642157363
Entropies of Condensed Phases and Complex Systems - A First Principles Approach: ab 96.49 € eBooks > Fachthemen & Wissenschaft > Wissenschaften allgemein Springer-Verlag GmbH eBook als pd… mais…
2011, ISBN: 9783642157363
A First Principles Approach, eBooks, eBook Download (PDF), 2011, [PU: Springer Berlin], Seiten: 225, Springer Berlin, 2011
2011, ISBN: 9783642157363
A First Principles Approach, eBooks, eBook Download (PDF), 2011, [PU: Springer Berlin], Springer Berlin, 2011
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Dados detalhados do livro - Entropies of Condensed Phases and Complex Systems
EAN (ISBN-13): 9783642157363
ISBN (ISBN-10): 364215736X
Ano de publicação: 2011
Editor/Editora: Springer Berlin
225 Páginas
Língua: eng/Englisch
Livro na base de dados desde 2011-07-14T07:21:54-03:00 (Sao Paulo)
Página de detalhes modificada pela última vez em 2024-01-19T06:49:59-03:00 (Sao Paulo)
Número ISBN/EAN: 9783642157363
Número ISBN - Ortografia alternativa:
3-642-15736-X, 978-3-642-15736-3
Ortografia alternativa e termos de pesquisa relacionados:
Autor do livro: spickermann, spick, corentin
Título do livro: springer, principles systems, system entropie, phases, complex systems
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: 2011-01-18
Berlin; Heidelberg; DE
Língua: Inglês
96,29 € (DE)
99,00 € (AT)
118,00 CHF (CH)
Available
XVI, 225 p.
EA; E107; eBook; Nonbooks, PBS / Chemie/Theoretische Chemie; Quanten- und theoretische Chemie; Verstehen; 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; Theoretical Chemistry; Complex Systems; Thermodynamics; Mathematical Applications in Chemistry; Theoretical, Mathematical and Computational Physics; Chemistry and Materials Science; 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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