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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Phase Transitions,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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2190-5053 the systematic improvement of calculated thermodynamics is pPredicting 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 chemica

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https://doi.org/10.1007/978-3-662-41223-7nt in the case of associated liquids, and the systems investigated are the liquid phases of water and hydrogen fluoride, both of which exhibit relatively strong intermolecular interactions in terms of hydrogen bonding.

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2190-5053 es 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 re978-3-642-26678-2978-3-642-15736-3Series ISSN 2190-5053 Series E-ISSN 2190-5061

Consequence

Book 2011laid 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 re

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Assessment of the Rigid Rotor Harmonic Oscillator Model at Increased Densities, hydrogen bond labeled as “aw”. The orientation of the four amide groups of the macrocycle is also indicated via the labels “in” and “out”, where “out” denotes an amide group whose carbonyl bond points away from the cavity of the wheel.