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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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| Main Authors: | , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2009
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| Fag: | |
| Online adgang: | 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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