Titlebook: Entropies of Condensed Phases and Complex Systems; A First Principles A Christian Spickermann Book 2011 Springer-Verlag Berlin Heidelberg 2

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Book 2011onetheless, 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 thermodyna

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https://doi.org/10.1007/978-3-662-29533-5 a van der Waals-like extension of the rrho approach for the thermodynamic treatment of condensed phases. In addition, several methods for computing thermodynamic equilibrium properties from molecular dynamics (md) simulations will be covered as well.

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,Lituiten und andere gekrümmte Nautiliden,ce parameters will be examined in detail, and an assessment with regard to values determined experimentally will be carried out. The systems employed for these investigations will again be the water and hydrogen fluoride cluster sets introduced in the previous chapter.

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From Atomistic Calculations to Thermodynamic Quantities, a van der Waals-like extension of the rrho approach for the thermodynamic treatment of condensed phases. In addition, several methods for computing thermodynamic equilibrium properties from molecular dynamics (md) simulations will be covered as well.