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Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties.
Angew Chem Int Ed Engl. 2023 Sep 25;62(39):e202306514. doi: 10.1002/anie.202306514. Epub 2023 Aug 22.
Angew Chem Int Ed Engl. 2023.
PMID: 37505449
Linking Experimental and Ab Initio Thermochemistry of Adsorbates with a Generalized Thermochemical Hierarchy.
Kreitz B, Abeywardane K, Goldsmith CF.
Kreitz B, et al.
J Chem Theory Comput. 2023 Jul 11;19(13):4149-4162. doi: 10.1021/acs.jctc.3c00112. Epub 2023 Jun 24.
J Chem Theory Comput. 2023.
PMID: 37354113
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Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO2 Hydrogenation on Ni(111).
Kreitz B, Sargsyan K, Blöndal K, Mazeau EJ, West RH, Wehinger GD, Turek T, Goldsmith CF.
Kreitz B, et al.
JACS Au. 2021 Aug 16;1(10):1656-1673. doi: 10.1021/jacsau.1c00276. eCollection 2021 Oct 25.
JACS Au. 2021.
PMID: 34723269
Free PMC article.
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