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dc.contributor.authorvan Erp, Titus Sebastiaan
dc.contributor.authorMoqadam, Mahmoud
dc.contributor.authorRiccardi, Enrico
dc.contributor.authorLervik, Anders
dc.date.accessioned2018-03-22T13:25:32Z
dc.date.available2018-03-22T13:25:32Z
dc.date.created2017-01-05T09:45:56Z
dc.date.issued2016
dc.identifier.citationJournal of Chemical Theory and Computation. 2016, 12 (11), 5398-5410.nb_NO
dc.identifier.issn1549-9618
dc.identifier.urihttp://hdl.handle.net/11250/2491755
dc.description.abstractWe introduce an approach to analyze collective variables regarding their predictive power for a reaction. The method is based on already available path sampling data produced by for instance transition interface sampling or forward flux sampling which are path sampling methods used for efficient computation of reaction rates. By a search in collective variable space a measure of predic- tiveness can be optimized and, in addition, the number of collective variables can be reduced using projection operations which keep this measure invariant. The approach allows testing hypotheses on the reaction mechanism, but could in principle also be used to construct the phase space com- mittor surfaces without the need of additional trajectory sampling. The procedure is illustrated for a one-dimensional double well potential, a theoretical model for an ion-transfer reaction in which the solvent structure can lower the barrier, and an Ab Initio molecular dynamics study of water auto-ionization. The analysis technique enhances the quantitative interpretation of path sampling data which can provide clues on how chemical reactions can be steered in desired directions.nb_NO
dc.language.isoengnb_NO
dc.publisherAmerican Chemical Societynb_NO
dc.titleAnalyzing Complex Reaction Mechanisms Using Path Samplingnb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.description.versionacceptedVersionnb_NO
dc.source.pagenumber5398-5410nb_NO
dc.source.volume12nb_NO
dc.source.journalJournal of Chemical Theory and Computationnb_NO
dc.source.issue11nb_NO
dc.identifier.doi10.1021/acs.jctc.6b00642
dc.identifier.cristin1421317
dc.relation.projectNorges forskningsråd: 237423nb_NO
dc.description.localcode© American Chemical Society 2016. This is the authors accepted and refereed manuscript to the article.nb_NO
cristin.unitcode194,66,25,0
cristin.unitnameInstitutt for kjemi
cristin.ispublishedtrue
cristin.fulltextpreprint
cristin.qualitycode1


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