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The large quadrupole of water molecules
Many quantum mechanical calculations indicate water molecules in the gas and liquid phase have much larger quadrupole moments than any of the common site models of water for computer simulations. Here, comparisons of multipoles from quantum mechanical∕molecular mechanical (QM∕MM) calculations at the...
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| Main Authors: | , , |
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| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
American Institute of Physics
2011
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| Teme: | |
| Online dostop: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3081860/ https://ncbi.nlm.nih.gov/pubmed/21476758 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3569563 |
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