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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
North Holland
2012
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| Materias: | |
| 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 |