Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/159360
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dc.contributor.authorQuapp, Wolfgang-
dc.contributor.authorBofill i Villà, Josep M.-
dc.date.accessioned2020-05-08T11:18:35Z-
dc.date.available2020-11-14T06:10:23Z-
dc.date.issued2019-11-14-
dc.identifier.issn1549-9618-
dc.identifier.urihttp://hdl.handle.net/2445/159360-
dc.description.abstractRecently, a work (Wolinski, K., J. Chem. Theory Comput. 2018, 14, 6306, 10.1021/acs.jctc.8b00885) was published in which the SEGO method (standard and enforced geometry optimization) was proposed to find new minimums on potential energy surfaces. We study this important method from a theoretical point of view. Up to now, the understanding of the proposer does not take into account the barrier breakdown point on a SEGO path being usually half of the path, which is searched for. However, a better understanding of the method allows us to follow along the reaction pathway from a minimum to a saddle point or vice versa. We discuss the well-known two-dimensional MB test surface where we calculate full SEGO pathways. If one has special SEGO curves at hand, one can also detect some weaknesses of the ansatz.-
dc.format.extent5 p.-
dc.format.mimetypeapplication/pdf-
dc.language.isoeng-
dc.publisherAmerican Chemical Society-
dc.relation.isformatofVersió postprint del document publicat a: https://doi.org/10.1021/acs.jctc.9b00736-
dc.relation.ispartofJournal of Chemical Theory and Computation, 2019, vol. 16, num. 1, p. 811-815-
dc.relation.urihttps://doi.org/10.1021/acs.jctc.9b00736-
dc.rights(c) American Chemical Society , 2019-
dc.sourceArticles publicats en revistes (Química Inorgànica i Orgànica)-
dc.subject.classificationReaccions químiques-
dc.subject.classificationPolímers-
dc.subject.classificationEnergia mecànica-
dc.subject.otherChemical reactions-
dc.subject.otherPolymers-
dc.subject.otherPower (Mechanics)-
dc.titleComment on 'Exploring potential energy surface with external forces'-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/acceptedVersion-
dc.identifier.idgrec699548-
dc.date.updated2020-05-08T11:18:35Z-
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess-
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

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