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...

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Detalles Bibliográficos
Autores principales: Karmakar, Anwesa, Chandra, Amalendu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
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

Internet

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

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