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Water under Supercritical Conditions: Hydrogen Bonds, Polarity, and Vibrational Frequency Fluctuations from Ab Initio Simulations with a Dispersion Corrected Density Functional
[Image: see text] We have studied the effects of dispersion interactions on the dynamics of vibrational frequency fluctuations, hydrogen bonds, and free OD modes in supercritical heavy water at three different densities by means of ab initio molecular dynamics simulations. The vibrational spectral d...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6641502/ https://www.ncbi.nlm.nih.gov/pubmed/31458597 http://dx.doi.org/10.1021/acsomega.7b02036 |