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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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Main Authors: | , , |
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Formato: | Artigo |
Idioma: | Inglês |
Publicado em: |
National Academy of Sciences
2005
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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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