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Six-site polarizable model of water based on the classical Drude oscillator
A polarizable water model, SWM6, was developed and optimized for liquid phase simulations under ambient conditions. Building upon the previously developed SWM4-NDP model, additional sites representing oxygen lone-pairs were introduced. The geometry of the sites is assumed to be rigid. Considering th...
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| Główni autorzy: | , , , |
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| Format: | Artigo |
| Język: | Inglês |
| Wydane: |
American Institute of Physics
2013
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| Hasła przedmiotowe: | |
| Dostęp online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3562330/ https://ncbi.nlm.nih.gov/pubmed/23343286 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4774577 |
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