Entropy from State Probabilities: Hydration Entropy of Cations

[Image: see text] Entropy is an important energetic quantity determining the progression of chemical processes. We propose a new approach to obtain hydration entropy directly from probability density functions in state space. We demonstrate the validity of our approach for a series of cations in aqu...

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Päätekijät: Huber, Roland G., Fuchs, Julian E., von Grafenstein, Susanne, Laner, Monika, Wallnoefer, Hannes G., Abdelkader, Nejma, Kroemer, Romano T., Liedl, Klaus R.
Aineistotyyppi: Artigo
Kieli:Inglês
Julkaistu: American Chemical Society 2013
Linkit:https://ncbi.nlm.nih.gov/pmc/articles/PMC3668459/
https://ncbi.nlm.nih.gov/pubmed/23651109
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp311418q
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