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Structural and Spectroscopic Properties of Water Around Small Hydrophobic Solutes

We investigated the structural, dynamical and spectroscopic properties of water molecules around a solvated methane by means of Car-Parrinello molecular dynamics simulations. Despite their mobility, in the first-shell water molecules are dynamically displaced in a clathrate-like cage around the hydr...

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Autors principals: Montagna, Maria, Sterpone, Fabio, Guidoni, Leonardo
Format: Artigo
Idioma:Inglês
Publicat: 2012
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC3789940/
https://ncbi.nlm.nih.gov/pubmed/22946539
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp303213m
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