Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 128, Issue 13, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2841967
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Periodicity artifacts, which occur within three-dimensional reference interaction site model integral equation theory for net-charged solute systems, are analyzed and corrected by means of a renormalization procedure for long range interactions. The method is formulated for solute-solvent and solute-solute variants of the theory. Both dielectric and electrolyte solvents are considered. Comparison of the results for atomic ions with one-dimensional reference computations shows that structural and thermodynamic artifacts are efficiently removed.
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