Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties.

Kreitz, Bjarne; Lott, Patrick; Studt, Felix; Medford, Andrew J; Deutschmann, Olaf; Goldsmith, C Franklin

Kreitz, Bjarne; Lott, Patrick; Studt, Felix; Medford, Andrew J; Deutschmann, Olaf; Goldsmith, C Franklin.

Afiliación

Kreitz B; School of Engineering, Brown University, 184 Hope Street, Providence, RI, 02912, USA.
Lott P; Institute for Chemical Technology and Polymer Chemistry, Karlsruhe Institute of Technology, Engesserstr. 20, 76128, Karlsruhe, Germany.
Studt F; Institute for Chemical Technology and Polymer Chemistry, Karlsruhe Institute of Technology, Engesserstr. 20, 76128, Karlsruhe, Germany.
Medford AJ; Institute for Chemical Technology and Polymer Chemistry, Karlsruhe Institute of Technology, Engesserstr. 20, 76128, Karlsruhe, Germany.
Deutschmann O; Institute of Catalysis Research and Technology, Karlsruhe Institute of Technology, 76344, Eggenstein-Leopoldshafen, Germany.
Goldsmith CF; School of Chemical and Biomolecular Engineering, Atlanta, GA, 30318, USA.

Angew Chem Int Ed Engl ; 62(39): e202306514, 2023 Sep 25.

Article en En | MEDLINE | ID: mdl-37505449

Palabras clave

Automated Mechanism Generation; Microkinetics; Oxidation; Reaction Mechanism; Uncertainty Quantification

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Angew Chem Int Ed Engl Año: 2023 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Alemania

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