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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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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2012
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| Assuntos: | |
| Acesso em linha: | 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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