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Understanding and Tracking the Excess Proton in Ab Initio Simulations; Insights from IR Spectra
Proton transport in aqueous media is ubiquitously important in chemical and biological processes. Although ab initio molecular dynamics (AIMD) simulations have made great progress in characterizing proton transport, there has been a long-standing challenge in defining and tracking the excess proton,...
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| Publicado no: | J Phys Chem B |
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| Principais autores: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7448536/ https://ncbi.nlm.nih.gov/pubmed/32515957 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.0c03615 |
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