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Hydrogen‐Bond Structure and Low‐Frequency Dynamics of Electrolyte Solutions: Hydration Numbers from ab Initio Water Reorientation Dynamics and Dielectric Relaxation Spectroscopy

We present an atomistic simulation scheme for the determination of the hydration number (h) of aqueous electrolyte solutions based on the calculation of the water dipole reorientation dynamics. In this methodology, the time evolution of an aqueous electrolyte solution generated from ab initio molecu...

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Detalles Bibliográficos
Autores principales:	Kim, Seonmyeong, Wang, Xiangwen, Jang, Jeongmin, Eom, Kihoon, Clegg, Simon L., Park, Gun‐Sik, Di Tommaso, Devis
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley and Sons Inc. 2020
Materias:	Articles
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7702081/ https://www.ncbi.nlm.nih.gov/pubmed/32866322 http://dx.doi.org/10.1002/cphc.202000498

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