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Theoretical and Computational Chemistry

Working Paper

Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration

Sina Stocker, Hyunwook Jung, Gábor Csányi, C. Franklin Goldsmith, Karsten Reuter, Johannes T. Margraf

Version 1 posted 30 May 2023

699

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1

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Catalysis

Working Paper

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

154

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Catalysis

Working Paper

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

266

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1

Citations

Catalysis

Working Paper

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

385

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Physical Chemistry

Working Paper

The RMG Database for Chemical Property Prediction

Matthew S. Johnson, Xiaorui Dong, Alon Grinberg Dana, Yunsie Chung, David Farina, Ryan J. Gillis, Mengjie Liu, Nathan W. Yee, Katrin Blondal, Emily Mazeau, Colin Grambow, A. Mark Payne, Kevin Spiekermann, Hao-Wei Pang, C. Franklin Goldsmith, Richard H. West, William H. Green

Version 1 posted 22 July 2022

997

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Citations

Theoretical and Computational Chemistry

Working Paper

High-Dimensional Neural Network Potentials for Accurate Prediction of Equation of State: A Case Study of Methane

Mostafa Abedi, Jörg Behler, C. Franklin Goldsmith

Version 1 posted 17 May 2023

394

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Catalysis

Working Paper

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

548

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1

Citations

Catalysis

Working Paper

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

276

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1

Citations

Catalysis

Review

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

434

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9 results in C. Franklin Goldsmith in Authors: C. Franklin Goldsmith

Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration

Automatic Mechanism Generation Involving Kinetics of Surface Reactions with Bidentate Adsorbates

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

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

The RMG Database for Chemical Property Prediction

High-Dimensional Neural Network Potentials for Accurate Prediction of Equation of State: A Case Study of Methane

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

Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties

Unifying thermochemistry concepts in computational heterogeneous catalysis

9 results in Authors: C. Franklin Goldsmith