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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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Detalhes bibliográficos
Main Authors: Niu, Shuqiang, Tan, Ming-Liang, Ichiye, Toshiko
Formato: Artigo
Idioma:Inglês
Publicado em: American Institute of Physics 2011
Assuntos:
Acesso em linha: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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