Competing quantum effects in the dynamics of a flexible water model.
Numerous studies have identified large quantum mechanical effects in the dynamics of liquid water. In this paper, we suggest that these effects may have been overestimated due to the use of rigid water models and flexible models in which the intramolecular interactions were described using simple ha...
| Autors principals: | , , |
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| Format: | Journal article |
| Idioma: | English |
| Publicat: |
2009
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