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Temperature and pressure dependence of the optimized soft-sticky dipole-quadrupole-octupole water model

The soft-sticky dipole-quadrupole-octupole (SSDQO) potential energy function for a coarse-grained single-site water model has Lennard-Jones interactions and an approximate multipole expansion for the electrostatics. Here, the Lennard-Jones parameters and multipole moments of SSDQO were optimized so...

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Detalhes bibliográficos
Main Authors: Te, Jerez A., Ichiye, Toshiko
Formato: Artigo
Idioma:Inglês
Publicado em: American Institute of Physics 2010
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2855697/
https://ncbi.nlm.nih.gov/pubmed/20331309
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3359432
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