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Infinite dilution activity coefficients as constraints for force field parameterization and method development
Molecular simulations begin with an underlying energy model or force field, and from this, can predict diverse physical properties. However, force fields were often developed with relatively limited datasets, yet accuracy for diverse properties across a broad chemical space is desirable, so tests of...
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| Publicat a: | J Chem Theory Comput |
|---|---|
| Autors principals: | , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2019
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6663494/ https://ncbi.nlm.nih.gov/pubmed/30939010 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b01029 |
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