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Static and dynamic quantum effects in molecular liquids: A linearized path integral description of water
Structure, transport properties, and IR spectra including quantum effects are calculated for a flexible simple point charge model of liquid water. A recently introduced combination of a variational local harmonic description of the liquid potential surface and the classical Wigner approximation for...
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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/PMC1100757/ https://ncbi.nlm.nih.gov/pubmed/15860585 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0408647102 |
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