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Microsolvation within the Systematic Molecular Fragmentation by Annihilation Approach

Kobayashi, Rika; Amos, Roger; Collins, Michael


We have applied the systematic molecular fragmentation by annihilation (SMFA) fragmentation technique to glycine and DNA base pairs in water clusters, systems for which explicit solvation is believed to be important. The SMFA method was found to be capable of describing the structures, especially in handling the complexity of hydrogen bonding, with energies produced being comparable with those from full molecule results. Thus, the ability to break down large calculations into a manageable time...[Show more]

CollectionsANU Research Publications
Date published: 2017
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.6b10919


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