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Ab initio molecular dynamics and quasichemical study of H(+)(aq)

The excess proton in water, H(+)(aq), plays a fundamental role in aqueous solution chemistry. Its solution thermodynamic properties are essential to molecular descriptions of that chemistry and for validation of dynamical calculations. Within the quasichemical theory of solutions those thermodynamic...

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Detalhes bibliográficos
Main Authors: Asthagiri, D., Pratt, L. R., Kress, J. D.
Formato: Artigo
Idioma:Inglês
Publicado em: National Academy of Sciences 2005
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC1100742/
https://ncbi.nlm.nih.gov/pubmed/15831590
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0408071102
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