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A Kirkwood–Buff Derived Force Field for Thiols, Sulfides, and Disulfides

A force field has been developed for molecular simulations of methanethiol, dimethyl sulfide, and dimethyl disulfide mixtures. The force field specifically attempts to balance the solvation and self-association of these solutes in solution mixtures with methanol. The force field is based on the Kirk...

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Detalhes bibliográficos
Main Authors: Bentenitis, Nikolaos, Cox, Nicholas R., Smith, Paul E.
Formato: Artigo
Idioma:Inglês
Publicado em: 2009
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3141228/
https://ncbi.nlm.nih.gov/pubmed/19681588
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp904806f
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