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dc.contributor.authorSutherland-Cash, KHen
dc.contributor.authorWales, Daviden
dc.contributor.authorChakrabarti, Den
dc.date.accessioned2015-05-11T09:10:14Z
dc.date.available2015-05-11T09:10:14Z
dc.date.issued2015-02-17en
dc.identifier.citationChemical Physics Letters, Volume 625, 2015; doi:10.1016/j.cplett.2015.02.015en
dc.identifier.issn0009-2614
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/247585
dc.description.abstractA global optimisation scheme is presented using basin-hopping with the acceptance criterion based on approximate free energy for the corresponding local minima of the potential energy. The method is illustrated for atomic and colloidal clusters and peptides to examine how the predicted global free energy minimum changes with temperature. Using estimates for the local free energies based on harmonic vibrational densities of states provides a computationally effective framework for predicting trends in structure at finite temperature. The resulting scheme represents a powerful tool for exploration of energy landscapes throughout molecular science.
dc.description.sponsorshipWe are grateful to the EPSRC and the ERC for financial support under grants EP/1001352/1 and 267369, respectively.
dc.languageEnglishen
dc.language.isoenen
dc.publisherElsevier
dc.rightsAttribution 2.0 UK: England & Wales*
dc.rights.urihttp://creativecommons.org/licenses/by/2.0/uk/*
dc.titleFree energy basin-hoppingen
dc.typeArticle
dc.description.versionThis is the final version of the article. It first appeared at http://www.sciencedirect.com/science/article/pii/S0009261415000974#.en
prism.endingPage4
prism.publicationDate2015en
prism.startingPage1
prism.volume625en
dc.rioxxterms.funderEPSRC
dc.rioxxterms.funderERC
dc.rioxxterms.projectidEP/1001352/1
dc.rioxxterms.projectid267369
rioxxterms.versionofrecord10.1016/j.cplett.2015.02.015en
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2015-02-17en
dc.contributor.orcidWales, David [0000-0002-3555-6645]
dc.identifier.eissn1873-4448
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idEuropean Research Council (267369)


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Attribution 2.0 UK: England & Wales
Except where otherwise noted, this item's licence is described as Attribution 2.0 UK: England & Wales