Free Energies of Hydrated Halide Anions: High Through-Put Computations on Clusters to Treat Rough Energy-Landscapes

With a longer-term goal of addressing the comparative behavior of the aqueous halides F [Formula: see text] , Cl [Formula: see text] , Br [Formula: see text] , and I [Formula: see text] on the basis of quasi-chemical theory (QCT), here we study structures and free energies of hydration clusters for...

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Detalles Bibliográficos
Autores principales: Gomez, Diego T., Pratt, Lawrence R., Rogers, David M., Rempe, Susan B.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8196753/
https://www.ncbi.nlm.nih.gov/pubmed/34064203
http://dx.doi.org/10.3390/molecules26113087

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8196753/
https://www.ncbi.nlm.nih.gov/pubmed/34064203
http://dx.doi.org/10.3390/molecules26113087

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