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Theoretical and Computational Chemistry

Working Paper

Accurate Rate Calculations for Hydrogen Atom Abstraction from Methane by Hydroxyl Radical: A Combination of RPMD, Machine Learning Potentials, and Active Learning

Adrian Gordon, Jason Goodpaster

Version 1 posted 04 May 2023

238

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Theoretical and Computational Chemistry

Working Paper

Neural Network Potentials for Reactive Chemistry: CASPT2 Quality Potential Energy Surfaces for Bond Breaking

Quin Hu, Andrew Johannesen, Daniel Graham, Jason Goodpaster

Version 1 posted 04 May 2023

229

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Theoretical and Computational Chemistry

Working Paper

Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities

Daniel Graham, Xuelan Wen, Dhabih V. Chulhai, Jason Goodpaster

Version 1 posted 26 July 2021

226

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Catalysis

Working Paper

Iterative Supervised Principal Component Analysis-Driven Ligand Design for Regioselective Ti-Catalyzed Pyrrole Synthesis

Xin Yi See, Benjamin Reiner, Xuelan Wen, T. Alexander Wheeler, Channing Klein, Jason Goodpaster, Ian Tonks

Version 1 posted 13 May 2020

708

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1

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Inorganic Chemistry

Working Paper

Magnetic Ordering via Itinerant Ferromagnetism in a Metal-Organic Framework

Jesse Park, Brianna Collins, Lucy Darago, Tomce Runcevski, Michael Aubrey, Henry Z. H. Jiang, Ever Velasquez, Mark Green, Jason Goodpaster, Jeffrey R. Long

Version 2 posted 28 May 2020

934

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Catalysis

Working Paper

Ti-Catalyzed Ring-Opening Oxidative Amination of Methylenecyclopropanes with Diazenes

Evan Beaumier, Amy Ott, Xuelan Wen, Zachary Davis-Gilbert, T. Alexander Wheeler, Joseph Topczewski, Jason Goodpaster, Ian Tonks

Version 1 posted 14 May 2020

415

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Theoretical and Computational Chemistry

Working Paper

Training Transferable Interatomic Neural Network Potentials for Reactive Chemistry: Improved Chemical Space Sampling

Quin Hu, Adrian Gordon, Andrew Johanessen, Leqian Tan, Jason Goodpaster

Version 1 posted 07 March 2024

231

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Physical Chemistry

Working Paper

Unraveling Surface Chemistry of SnO2 Through Formation of Charged Oxygen Species and Oxygen Vacancies

Maliheh Shaban Tameh, Wayne L. Gladfelter, Jason Goodpaster

Version 2 posted 03 May 2024

142

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Theoretical and Computational Chemistry

Working Paper

Efficient Method for Twist-Averaged Coupled Cluster Calculation of Gap Energy: Bulk Study of Stannic Oxide

Maliheh Shaban Tameh, Wayne L. Gladfelter, Jason D. Goodpaster

Version 3 posted 04 April 2024

232

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Theoretical and Computational Chemistry

Working Paper

CatEmbed: A Machine-Learned Representation Obtained via Categorical Entity Embedding for Predicting Adsorption and Reaction Energies on Bimetallic Alloy Surfaces

Clara Kirkvold, Brianna Collins, Jason Goodpaster

Version 1 posted 22 May 2024

51

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10 results in Jason Goodpaster in Authors: Jason Goodpaster

Accurate Rate Calculations for Hydrogen Atom Abstraction from Methane by Hydroxyl Radical: A Combination of RPMD, Machine Learning Potentials, and Active Learning

Neural Network Potentials for Reactive Chemistry: CASPT2 Quality Potential Energy Surfaces for Bond Breaking

Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities

Iterative Supervised Principal Component Analysis-Driven Ligand Design for Regioselective Ti-Catalyzed Pyrrole Synthesis

Magnetic Ordering via Itinerant Ferromagnetism in a Metal-Organic Framework

Ti-Catalyzed Ring-Opening Oxidative Amination of Methylenecyclopropanes with Diazenes

Training Transferable Interatomic Neural Network Potentials for Reactive Chemistry: Improved Chemical Space Sampling

Unraveling Surface Chemistry of SnO2 Through Formation of Charged Oxygen Species and Oxygen Vacancies

Efficient Method for Twist-Averaged Coupled Cluster Calculation of Gap Energy: Bulk Study of Stannic Oxide

CatEmbed: A Machine-Learned Representation Obtained via Categorical Entity Embedding for Predicting Adsorption and Reaction Energies on Bimetallic Alloy Surfaces

10 results in Authors: Jason Goodpaster