Real single ion solvation free energies with quantum mechanical simulation

Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values are. Only the values for neutral ion pairs are known. Here, we use DFT interaction potentials with molecular dynamics simulation (DFT-MD) combi...

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Detalles Bibliográficos
Autores principales: Duignan, Timothy T., Baer, Marcel D., Schenter, Gregory K., Mundy, Christopher J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2017
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5625628/
https://www.ncbi.nlm.nih.gov/pubmed/28989643
http://dx.doi.org/10.1039/c7sc02138k

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5625628/
https://www.ncbi.nlm.nih.gov/pubmed/28989643
http://dx.doi.org/10.1039/c7sc02138k

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