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

Collins, MIchael; Ho, Junming

Description

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]

dc.contributor.authorCollins, MIchael
dc.contributor.authorHo, Junming
dc.date.accessioned2020-09-02T00:19:26Z
dc.identifier.issn1089-5639
dc.identifier.urihttp://hdl.handle.net/1885/209199
dc.description.abstractThe 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 computation time that makes it feasible to estimate the solvation contribution to free energies of activation and reaction by ensemble averaging.
dc.description.sponsorshipJ.H. thanks the Australian Research Council for funding (DE160100807) and the authors acknowledge the support of the Australian NCI National Facility, UNSW, and Intersect NSW for generous allocation of computing resources.
dc.format.mimetypeapplication/pdf
dc.language.isoen_AU
dc.publisherAmerican Chemical Society
dc.rights© 2019 American Chemical Society
dc.sourceJournal of Physical Chemistry A
dc.titleAccelerating the Calculation of Solute-Solvent Interaction Energies through Systematic Molecular Fragmentation
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume123
dc.date.issued2019
local.identifier.absfor030799 - Theoretical and Computational Chemistry not elsewhere classified
local.identifier.ariespublicationu5786633xPUB1077
local.type.statusPublished Version
local.contributor.affiliationCollins, Michael, College of Science, ANU
local.contributor.affiliationHo, Junming, University of New South Wales
local.description.embargo2037-12-31
dc.relationhttp://purl.org/au-research/grants/arc/DE160100807
local.bibliographicCitation.issue39
local.bibliographicCitation.startpage8476
local.bibliographicCitation.lastpage8484
local.identifier.doi10.1021/acs.jpca.9b06041
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
dc.date.updated2020-05-10T08:18:04Z
local.identifier.scopusID2-s2.0-85072905008
CollectionsANU Research Publications

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