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Accelerating the Calculation of Solute-Solvent Interaction Energies through Systematic Molecular Fragmentation

Collins, MIchael; Ho, Junming


The method of systematic molecular fragmentation by annihilation (SMFA) is modified to apply to the interaction energy between a solute and solvent, where the solute is a pair of reacting molecules. For NH3 + CH3Cl as the solute, it is shown that SMFA can estimate (to chemical accuracy) the average binding energy of the solute in large water clusters containing up to 160 water molecules, at an appropriate level of electronic structure theory. The SMFA calculation can be carried out in a...[Show more]

CollectionsANU Research Publications
Date published: 2019
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.9b06041


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