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Ab Initio Molecular Dynamics Simulations of the Influence of Lithium Bromide Salt on the Deprotonation of Formic Acid in Aqueous Solution
[Image: see text] The deprotonation of formic acid is investigated using metadynamics in tandem with Born–Oppenheimer molecular dynamics simulations. We compare our findings for formic acid in pure water with previous studies before examining formic acid in aqueous solutions of lithium bromide. We c...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6750841/ https://www.ncbi.nlm.nih.gov/pubmed/31310529 http://dx.doi.org/10.1021/acs.jpcb.9b04618 |