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A Density Functional Theory Evaluation of Hydrophobic Solvation: Ne, Ar and Kr in a 50-Water Cluster. Implications for the Hydrophobic Effect

The physical explanation for the hydrophobic effect has been the subject of disagreement. Physical organic chemists tend to use a explanation related to pressure, while many biochemists prefer an explanation that involves decreased entropy of the aqueous solvent. We present DFT calculations at the B...

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Detalhes bibliográficos
Main Authors: Kobko, Nadya, Marianski, Mateusz, Asensio, Amparo, Wieczorek, Robert, Dannenberg, J. J.
Formato: Artigo
Idioma:Inglês
Publicado em: 2011
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Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3365618/
https://ncbi.nlm.nih.gov/pubmed/22666658
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.comptc.2011.11.022
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