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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2021
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| Materias: | |
| 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 |