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Interplay of local hydrogen-bonding and long-ranged dipolar forces in simulations of confined water

Spherical truncations of Coulomb interactions in standard models for water permit efficient molecular simulations and can give remarkably accurate results for the structure of the uniform liquid. However, truncations are known to produce significant errors in nonuniform systems, particularly for ele...

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Bibliografske podrobnosti
Main Authors: Rodgers, Jocelyn M., Weeks, John D.
Format: Artigo
Jezik:Inglês
Izdano: National Academy of Sciences 2008
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC2614728/
https://ncbi.nlm.nih.gov/pubmed/19064931
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0807623105
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