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Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/196357
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dc.contributor.authorBofill i Villà, Josep M.-
dc.contributor.authorQuapp, Wolfgang-
dc.contributor.authorMoreira, Ibério de Pinho Ribeiro-
dc.contributor.authorRibas Ariño, Jordi-
dc.contributor.authorSeveri, Marco-
dc.contributor.authorAlbareda, Guillermo-
dc.date.accessioned2023-03-31T16:21:50Z-
dc.date.available2023-03-31T16:21:50Z-
dc.date.issued2023-01-17-
dc.identifier.issn1432-881X-
dc.identifier.urihttp://hdl.handle.net/2445/196357-
dc.description.abstractThe e ect of oriented external electric  elds (OEEF) on chemical reactivity has been studied theoretically and computationally in the last decades. A central goal in this research area is to predict the orientation and the smallest amplitude electric  eld that renders a barrierles chemical process with the smallest possible strength. Recently, a model to  nd the optimal electric  eld has been proposed and described (J. M. Bo ll et. al., J. Chem. Theory Comput. 18, 935 (2022)). We here proof that this model is based on Catastrophe and Optimum Control Theories. Based on both theories a technical treatment of the model is given and applied to a two-dimensional generic example that provides insight into its nature and capability. Finally, the model is applied to determine the optimal OEEF for the trans-to-cis isomerization of a [3]cumulene derivative.-
dc.format.extent14 p.-
dc.format.mimetypeapplication/pdf-
dc.language.isoeng-
dc.publisherSpringer Verlag-
dc.relation.isformatofReproducció del document publicat a: https://doi.org/10.1007/s00214-023-02959-0-
dc.relation.ispartofTheoretical Chemistry Accounts, 2023, vol. 142, num. 22, p. 1-14-
dc.relation.urihttps://doi.org/10.1007/s00214-023-02959-0-
dc.rightscc-by (c) Bofill i Villà, Josep M. et al., 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/es/*
dc.sourceArticles publicats en revistes (Química Inorgànica i Orgànica)-
dc.subject.classificationCamps elèctrics-
dc.subject.classificationAlgorismes-
dc.subject.classificationEstructura molecular-
dc.subject.otherElectric fields-
dc.subject.otherAlgorithms-
dc.subject.otherMolecular structure-
dc.titleA Catastrophe Theory Based Model for Optimal Control of Chemical Reactions by means of Oriented Electric Fields-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/publishedVersion-
dc.identifier.idgrec728264-
dc.date.updated2023-03-31T16:21:50Z-
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess-
Appears in Collections:Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))
Articles publicats en revistes (Química Inorgànica i Orgànica)

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