Search

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

386

Downloads

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

377

Downloads

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

1,486

Downloads

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

769

Downloads

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

377

Downloads

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

961

Downloads

1

Citations

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

352

Downloads

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

684

Downloads

1

Citations

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

531

Downloads

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

265

Downloads

1

Citations

Refine Search

14 results in Franklin Goldsmith in Authors: Franklin Goldsmith

Unifying thermochemistry concepts in computational heterogeneous catalysis

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

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

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

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

The RMG Database for Chemical Property Prediction

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

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

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

Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties

14 results in Authors: Franklin Goldsmith