A Catastrophe Theory Based Model for Optimal Control of Chemical Reactions by means of Oriented Electric Fields

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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.date.updated2023-03-31T16:21:50Z
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.identifier.idgrec728264
dc.identifier.issn1432-881X
dc.identifier.urihttps://hdl.handle.net/2445/196357
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.accessRightsinfo:eu-repo/semantics/openAccess
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

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