[PDF.16bv] Entropies of Condensed Phases and Complex Systems: A First Principles Approach (Springer Theses)

Entropies of Condensed Phases and Complex Systems: A First Principles Approach (Springer Theses)

[PDF.wi12] Entropies of Condensed Phases and Complex Systems: A First Principles Approach (Springer Theses)

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 |  Christian Spickermann |  2013-02-25 |  2013-02-25 | Original language:English | PDF # 1 |  9.25 x.58 x6.10l,.0 | File type: PDF | 225 pages

 | Entropies of Condensed Phases and Complex Systems

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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...

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