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New Insights into the Volume Isotope Effect of Ice Ih from Polarizable Many-Body Potentials
[Image: see text] The anomalous volume isotope effect (VIE) of ice Ih is calculated and analyzed based on the quasi-harmonic approximation to account for nuclear quantum effects in the Helmholtz free energy. While a lot of recently developed polarizable many-body potential functions give a normal VI...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9791686/ https://www.ncbi.nlm.nih.gov/pubmed/36520035 http://dx.doi.org/10.1021/acs.jpclett.2c03212 |