Hydration of trivalent lanthanum revisited – An ab initio QMCF-MD approach

The previously investigated La(3+)-hydrate has been re-evaluated by means of the quantum mechanical charge field (QMCF) molecular dynamics (MD) approach. Improved description of the hydration characteristics has been realised by including the full second hydration shell into the quantum mechanically...

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Detalles Bibliográficos
Autores principales: Lutz, Oliver M.D., Hofer, Thomas S., Randolf, Bernhard R., Rode, Bernd M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: North Holland 2012
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3617652/
https://www.ncbi.nlm.nih.gov/pubmed/23564962
http://dx.doi.org/10.1016/j.cplett.2012.03.065

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3617652/
https://www.ncbi.nlm.nih.gov/pubmed/23564962
http://dx.doi.org/10.1016/j.cplett.2012.03.065

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