Publication:
Conformational similarities in isomerization dynamics of clusters

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dc.contributor.departmentDepartment of Chemistry
dc.contributor.departmentDepartment of Chemical and Biological Engineering
dc.contributor.facultymemberYes
dc.contributor.kuauthorArkun, Yaman
dc.contributor.kuauthorYurtsever, İsmail Ersin
dc.contributor.kuauthorPalazoğlu, Ahmet
dc.contributor.schoolcollegeinstituteCollege of Engineering
dc.contributor.schoolcollegeinstituteCollege of Sciences
dc.date.accessioned2024-11-09T23:14:42Z
dc.date.issued2003
dc.description.abstractA method for characterization of the isomerization dynamics from classical trajectories is presented. A measure function describing the topological distance between two clusters of atoms is first developed. Next, this measure is used to identify the regions of the potential energy surface visited by the trajectories. Unlike the commonly used techniques such as simulated annealing or quenching, the proposed method does not require repeated treatment of the trajectory and can be safely used to study the isomerization dynamics of large systems, especially those of monatomic clusters.
dc.description.fulltextNo
dc.description.harvestedfromManual
dc.description.indexedbyWOS
dc.description.indexedbyScopus
dc.description.openaccessNO
dc.description.peerreviewstatusN/A
dc.description.publisherscopeInternational
dc.description.readpublishN/A
dc.description.sponsoredbyTubitakEuN/A
dc.description.sponsorshipAlso acknowledges the partial support of the Turkish Academy of Sciences (TU¬BA)
dc.description.studentonlypublicationNo
dc.description.studentpublicationNo
dc.description.versionN/A
dc.identifier.WoSQuartileQ2
dc.identifier.doi10.1021/jp035119j
dc.identifier.eissn1520-5215
dc.identifier.embargoN/A
dc.identifier.endpage6031
dc.identifier.issn1089-5639
dc.identifier.issue31
dc.identifier.scopus2-s2.0-0042733484
dc.identifier.startpage6025
dc.identifier.urihttps://doi.org/10.1021/jp035119j
dc.identifier.urihttps://hdl.handle.net/20.500.14288/10194
dc.identifier.volume107
dc.identifier.wos000184551200019
dc.keywordsPotential-energy surfaces
dc.keywordsMolecular-dynamics
dc.keywordsSystems
dc.keywordsInterpolation
dc.keywordsLiquids
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relation.affiliationKoç University
dc.relation.collectionKoç University Institutional Repository
dc.relation.ispartofJournal of Physical Chemistry A
dc.relation.openaccessN/A
dc.rightsN/A
dc.subjectChemistry, physical
dc.subjectPhysics
dc.subjectAtomic structure
dc.subjectMolecular dynamics
dc.subjectChemical engineering
dc.subjectChemistry, theoretical
dc.titleConformational similarities in isomerization dynamics of clusters
dc.typeJournal Article
dspace.entity.typePublication
local.contributor.kuauthorYurtsever, İsmail Ersin
local.contributor.kuauthorPalazoğlu, Ahmet
local.contributor.kuauthorArkun, Yaman
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