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Correcting for solvent-solvent electrostatic cutoffs considerably improves the ion-pair potential of mean force

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dc.contributor.departmentDepartment of Physics
dc.contributor.kuauthorReşat, Haluk
dc.contributor.schoolcollegeinstituteCollege of Sciences
dc.date.accessioned2024-11-09T11:42:35Z
dc.date.issued1999
dc.description.abstractA recently developed algorithm based on the continuum treatment of the solvent molecules beyond the electrostatic cutoff sphere is applied to the potential of mean force results between sodium and chloride ions to study the effects of the solute-solvent and solvent-solvent cutoff errors. The results show that although the solute-solvent correction improves the thermodynamic results slightly, physically realistic results are obtained only when the solvent-solvent correction is applied. This further supports past findings that proper treatment of solvent-solvent interactions is as important as that of the solute interactions, and should not be ignored.
dc.description.fulltextYES
dc.description.indexedbyWOS
dc.description.indexedbyScopus
dc.description.issue14
dc.description.openaccessYES
dc.description.publisherscopeInternational
dc.description.sponsoredbyTubitakEuN/A
dc.description.sponsorshipN/A
dc.description.versionPublisher version
dc.description.volume110
dc.identifier.doi10.1063/1.478801
dc.identifier.eissn1089-7690
dc.identifier.embargoNO
dc.identifier.filenameinventorynoIR00958
dc.identifier.issn0021-9606
dc.identifier.quartileQ1
dc.identifier.scopus2-s2.0-0001101708
dc.identifier.urihttps://doi.org/10.1063/1.478801
dc.identifier.wos79541700031
dc.keywordsMolecular-dynamics simulations
dc.keywordsFree-energy simulations
dc.language.isoeng
dc.publisherAmerican Institute of Physics (AIP) Publishing
dc.relation.ispartofJournal of Chemical Physics
dc.relation.urihttp://cdm21054.contentdm.oclc.org/cdm/ref/collection/IR/id/965
dc.subjectPhysical chemistry
dc.subjectApplied physics
dc.titleCorrecting for solvent-solvent electrostatic cutoffs considerably improves the ion-pair potential of mean force
dc.typeJournal Article
dspace.entity.typePublication
local.contributor.kuauthorReşat, Haluk
local.publication.orgunit1College of Sciences
local.publication.orgunit2Department of Physics
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