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Updated: Jul 21, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties

Bjarne Kreitz1,2, Patrick Lott2, Felix Studt2,3

  • 1School of Engineering, Brown University, 184 Hope Street, Providence, RI, 02912, USA.

Angewandte Chemie (International Ed. in English)
|July 28, 2023
PubMed

Keywords:
Automated Mechanism GenerationMicrokineticsOxidationReaction MechanismUncertainty Quantification

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