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UNDERSTANDING STRUCTURAL EFFECTS OF MULTIPOLE MOMENTS ON AQUEOUS SOLVATION OF IONS USING THE SOFT-STICKY DIPOLE-QUADRUPOLE-OCTUPOLE WATER MODEL

The effects of water multipole moments on the aqueous solvation of ions were determined in Monte Carlo simulations using soft-sticky dipole-quadrupole-octupole (SSDQO) water. Water molecules formed linear hydrogen bonds to Cl(−) using the new SSDQO1 parameters, similar to multi-site models. However,...

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Detalhes bibliográficos
Main Authors: Te, Jerez A., Ichiye, Toshiko
Formato: Artigo
Idioma:Inglês
Publicado em: 2010
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2975461/
https://ncbi.nlm.nih.gov/pubmed/21072252
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.cplett.2010.09.043
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