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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

372

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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

146

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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

249

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1

Citations

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

681

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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

376

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Chemical Engineering and Industrial Chemistry

Working Paper

The Impact of NOx Addition on the Ignition Behavior of N-Pentane

Mark Edward Fuller, Philipp Morsch, Franklin Goldsmith, Karl Alexander Heufer

Version 1 posted 08 February 2021

351

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Theoretical and Computational Chemistry

Working Paper

Automated Mechanism Generation Using Linear Scaling Relationships and Sensitivity Analyses Applied to Catalytic Partial Oxidation of Methane

Emily Mazeau, Priyanka Satpute, Katrin Blondal, Franklin Goldsmith, Richard West

Version 2 posted 03 May 2021

764

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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

265

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation

Mengjie Liu, Alon Grinberg Dana, Matthew Johnson, Mark Goldman, Agnes Jocher, A. Mark Payne, Colin Grambow, Kehang Han, Nathan Wa-Wai Yee, Emily Mazeau, Katrin Blondal, Richard West, Franklin Goldsmith, William H. Green

Version 1 posted 29 December 2020

1,468

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Physical Chemistry

Working Paper

Automated Reaction Kinetics and Network Exploration (Arkane): A Statistical Mechanics, Thermodynamics, Transition State Theory, and Master Equation Software

Alon Grinberg Dana, Matthew Johnson, Joshua Allen, Sandeep Sharma, Sumathy Raman, Mengjie Liu, Connie Gao, Colin Grambow, Mark Goldman, Duminda Ranasinghe, Ryan Gillis, Allen Mark Payne, Yi-Pei Li, Enoch Dames, Zachary Buras, Nick Vandewiele, Nathan Yee, Shamel Merchant, Beat Buesser, Caleb Class, Franklin Goldsmith, Richard West, William Green

Version 1 posted 22 July 2022

1,031

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5

Citations

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13 results in Franklin Goldsmith in Authors: Franklin Goldsmith

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

Automatic Mechanism Generation Involving Kinetics of Surface Reactions with Bidentate Adsorbates

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

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

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

The Impact of NOx Addition on the Ignition Behavior of N-Pentane

Automated Mechanism Generation Using Linear Scaling Relationships and Sensitivity Analyses Applied to Catalytic Partial Oxidation of Methane

Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties

Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation

Automated Reaction Kinetics and Network Exploration (Arkane): A Statistical Mechanics, Thermodynamics, Transition State Theory, and Master Equation Software

13 results in Authors: Franklin Goldsmith