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6 results in Authors: Bjarne Kreitz

Automatic Mechanism Generation Involving Kinetics of Surface Reactions with Bidentate Adsorbates

Bjarne Kreitz, Katrin Blöndal, Kirk Badger, Richard H. West, C. Franklin Goldsmith

Version 1 posted 14 September 2023

146

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Linking Experimental and Ab-initio Thermochemistry of Adsorbates with a Generalized Thermochemical Hierarchy

Bjarne Kreitz, Kento Abeywardane, C. Franklin Goldsmith

Version 1 posted 06 January 2023

249

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1

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Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO2 Hydrogenation on Ni(111)

Bjarne Kreitz, C. Franklin Goldsmith, Richard West, Emily Mazeau, Katrin Blondal, Gregor Wehinger, Thomas Turek, Khachik Sargsyan

Version 1 posted 08 April 2021

376

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Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties

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

Version 1 posted 08 May 2023

265

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1

Citations

Detailed microkinetics for the oxidation of exhaust gas emissions through automated mechanism generation

Bjarne Kreitz, Patrick Lott, Jongyoon Bae, Katrín Blöndal, Sofia Angeli, Zachary W. Ulissi, Felix Studt, C. Franklin Goldsmith, Olaf Deutschmann

Version 2 posted 14 July 2022

524

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1

Citations

Unifying thermochemistry concepts in computational heterogeneous catalysis

Bjarne Kreitz, Gabriel S. Gusmão, Dingqi Nai, Sushree Jagriti Sahoo, Andrew A. Peterson, David H. Bross, C. Franklin Goldsmith, Andrew J. Medford

Version 1 posted 02 August 2024

359

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