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Understanding the Dielectric Properties of Liquid Amides from a Polarizable Force Field

The role played by electronic polarization in the dielectric properties of liquid N-methyl acetamide (NMA) is examined using molecular dynamics simulations with a polarizable force field based on classical Drude oscillators. The model presented is the first force field shown to reproduce the anomalo...

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Detalhes bibliográficos
Publicado no:J Phys Chem B
Main Authors: Harder, Edward, Anisimov, Victor M., Whitfield, Troy, MacKerell, Alexander D., Roux, Benoît
Formato: Artigo
Idioma:Inglês
Publicado em: 2008
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4754998/
https://ncbi.nlm.nih.gov/pubmed/18302362
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp709729d
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