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Structure and water exchange dynamics of hydrated oxo halo ions in aqueous solution using QMCF MD simulation, large angle X-ray scattering and EXAFS

Theoretical ab initio quantum mechanical charge field molecular dynamics (QMCF MD) has been applied in conjunction with experimental large angle X-ray scattering (LAXS) and EXAFS measurements to study structure and dynamics of the hydrated oxo chloro anions chlorite, ClO(2)(−), chlorate, ClO(3)(−),...

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Detalles Bibliográficos
Publicado en:Dalton Trans
Main Authors: Eklund, Lars, Hofer, Tomas S., Persson, Ingmar
Formato: Artigo
Idioma:Inglês
Publicado: 2015
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Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC4281468/
https://ncbi.nlm.nih.gov/pubmed/25473816
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c4dt02580f
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