2011, ISBN: 3642157351

[EAN: 9783642157356], Neubuch, [SC: 0.0], [PU: Springer Berlin Heidelberg], MATHEMATIK / PHYSIK, CHEMIE; STATISTIK; DYNAMIK (PHYSIKALISCH) THERMODYNAMIK; WÄRMELEHRE ENTROPYCALCULATIONS; F… More...

[EAN: 9783642157356], Neubuch, [SC: 0.0], [PU: Springer Berlin Heidelberg], MATHEMATIK / PHYSIK, CHEMIE; STATISTIK; DYNAMIK (PHYSIKALISCH) THERMODYNAMIK; WÄRMELEHRE ENTROPYCALCULATIONS; FIRSTPRINCIPLESMETHODS; LIQUIDPHASETHERMODYNAMICS; LIQUIDVAPORPHASETRANSITION; QUANTUMCLUSTEREQUILIBRIUMMODEL; RIGID-ROTOR-HARMONIC-OSCILLATORAPPROXIMATION; SOLVENTEFFECTS; SUPRAMOLECULARCHEMISTRY, 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. 244 pp. Englisch, Books<

2011, ISBN: 3642157351

[EAN: 9783642157356], Neubuch, [PU: Springer Berlin Heidelberg Jan 2011], MATHEMATIK / PHYSIK, CHEMIE; STATISTIK; DYNAMIK (PHYSIKALISCH) THERMODYNAMIK; WÄRMELEHRE ENTROPYCALCULATIONS; FIR… More...

[EAN: 9783642157356], Neubuch, [PU: Springer Berlin Heidelberg Jan 2011], MATHEMATIK / PHYSIK, CHEMIE; STATISTIK; DYNAMIK (PHYSIKALISCH) THERMODYNAMIK; WÄRMELEHRE ENTROPYCALCULATIONS; FIRSTPRINCIPLESMETHODS; LIQUIDPHASETHERMODYNAMICS; LIQUIDVAPORPHASETRANSITION; QUANTUMCLUSTEREQUILIBRIUMMODEL; RIGID-ROTOR-HARMONIC-OSCILLATORAPPROXIMATION; SOLVENTEFFECTS; SUPRAMOLECULARCHEMISTRY, 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, Books<

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… More...

[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 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.- Besorgungstitel - vorauss. Lieferzeit 3-5 Tage., DE, [SC: 2.70], Neuware, gewerbliches Angebot, 241x160x19 mm, 244, [GW: 580g], Banküberweisung, Offene Rechnung, Kreditkarte, PayPal, Offene Rechnung (Vorkasse vorbehalten), Internationaler Versand<

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… More...

[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 of Physical and Theoretical Chemistry Leipzig, Germany, for a Springer Theses PrizeDemonstrates how the systematic improv, DE, [SC: 0.00], Neuware, gewerbliches Angebot, Hardcover, 225, [GW: 476g], 2011, Banküberweisung, PayPal, [CT: Naturwissenschaft/Mathematik / Sonstiges - Naturwissenschaften]<

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… More...

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. Media Buch, 225 Seiten, Media > Books, Springer Berlin Heidelberg, 2011<