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Showing 1 to 1 of 1 for “"Water-ion clusters"”.
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Importance of Self-Interaction Correction in Hydrogen-Bonded Water Clusters and Water-Ion Clusters
Density functional theory is the most commonly used computational tool to study properties of solids and molecules. Self-interaction error, that arises due to improper cancellation of the self-Hartree and the self exchange correlation energy, has long been identified as a major limitation of …