Publications by authors named "Jason D Goodpaster"

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CatEmbed: A Machine-Learned Representation Obtained via Categorical Entity Embedding for Predicting Adsorption and Reaction Energies on Bimetallic Alloy Surfaces.
Clara Kirkvold, Brianna A Collins, Jason D Goodpaster

J Phys Chem Lett· July 2024

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Contrasting Mechanisms of Aromatic and Aryl-Methyl Substituent Hydroxylation by the Rieske Monooxygenase Salicylate 5-Hydroxylase.
Melanie S Rogers, Adrian M Gordon, Todd M Rappe, Jason D Goodpaster, John D Lipscomb

Biochemistry· January 2023

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Huzinaga projection embedding for efficient and accurate energies of systems with localized spin-densities.
Daniel S Graham, Xuelan Wen, Dhabih V Chulhai, Jason D Goodpaster

J Chem Phys· February 2022

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Hydrogen Evolving Activity of Dithiolene-Based Metal-Organic Frameworks with Mixed Cobalt and Iron Centers.
Keying Chen, Courtney A Downes, Jason D Goodpaster, Smaranda C Marinescu

Inorg Chem· August 2021

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Magnetic ordering through itinerant ferromagnetism in a metal-organic framework.
Jesse G Park, Brianna A Collins, Lucy E Darago, Tomče Runčevski, Michael E Ziebel, Jason D Goodpaster

Nat Chem· June 2021

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Improving and Understanding the Hydrogen Evolving Activity of a Cobalt Dithiolene Metal-Organic Framework.
Keying Chen, Courtney A Downes, Eugene Schneider, Jason D Goodpaster, Smaranda C Marinescu

ACS Appl Mater Interfaces· April 2021

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Fundamental insight into electrochemical oxidation of methane towards methanol on transition metal oxides.
Aditya Prajapati, Brianna A Collins, Jason D Goodpaster, Meenesh R Singh

Proc Natl Acad Sci U S A· February 2021

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Plasmon-Mediated Intramolecular Methyl Migration with Nanoscale Spatial Control.
James L Brooks, Christopher L Warkentin, Dhabih V Chulhai, Jason D Goodpaster, Renee R Frontiera

ACS Nano· December 2020

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Iterative Supervised Principal Component Analysis Driven Ligand Design for Regioselective Ti-Catalyzed Pyrrole Synthesis.
Xin Yi See, Xuelan Wen, T Alexander Wheeler, Channing K Klein, Jason D Goodpaster

ACS Catal· November 2020

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Ti-catalyzed ring-opening oxidative amination of methylenecyclopropanes with diazenes.
Evan P Beaumier, Amy A Ott, Xuelan Wen, Zachary W Davis-Gilbert, T Alexander Wheeler, Jason D Goodpaster

Chem Sci· June 2020

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Mechanistic Studies of Bioorthogonal ATP Analogues for Assessment of Histidine Kinase Autophosphorylation.
Adeline Espinasse, Xuelan Wen, Jason D Goodpaster, Erin E Carlson

ACS Chem Biol· May 2020

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Robust, Accurate, and Efficient: Quantum Embedding Using the Huzinaga Level-Shift Projection Operator for Complex Systems.
Daniel S Graham, Xuelan Wen, Dhabih V Chulhai, Jason D Goodpaster

J Chem Theory Comput· April 2020

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CpTi(κBuNCNBu): A Complex with an Unusual κ Coordination Mode of a Heterocumulene Featuring a Free Carbene.
Evan P Beaumier, Christopher P Gordon, Robin P Harkins, Meghan E McGreal, Xuelan Wen, Jason D Goodpaster

J Am Chem Soc· April 2020

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Absolutely Localized Projection-Based Embedding for Excited States.
Xuelan Wen, Daniel S Graham, Dhabih V Chulhai, Jason D Goodpaster

J Chem Theory Comput· January 2020

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Carbodiimide Synthesis via Ti-Catalyzed Nitrene Transfer from Diazenes to Isocyanides.
Evan P Beaumier, Meghan E McGreal, Adam R Pancoast, R Hunter Wilson, James T Moore, Jason D Goodpaster

ACS Catal· December 2019

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The Stability of the Complex and the Basicity of the Anion Impact the Selectivity and Affinity of Tripodal Gadolinium Complexes for Anions.
Mandapati V Ramakrishnam Raju, Randall K Wilharm, Mark J Dresel, Meghan E McGreal, Jarrett P Mansergh, Jason D Goodpaster

Inorg Chem· November 2019

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Fully Quantum Embedding with Density Functional Theory for Full Configuration Interaction Quantum Monte Carlo.
Hayley R Petras, Daniel S Graham, Sai Kumar Ramadugu, Jason D Goodpaster, James J Shepherd

J Chem Theory Comput· October 2019

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Mechanism of Ti-Catalyzed Oxidative Nitrene Transfer in [2 + 2 + 1] Pyrrole Synthesis from Alkynes and Azobenzene.
Zachary W Davis-Gilbert, Xuelan Wen, Jason D Goodpaster, Ian A Tonks

J Am Chem Soc· June 2018

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Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems.
Dhabih V Chulhai, Jason D Goodpaster

J Chem Theory Comput· April 2018

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Mechanistic insights into electrochemical reduction of CO over Ag using density functional theory and transport models.
Meenesh R Singh, Jason D Goodpaster, Adam Z Weber, Martin Head-Gordon, Alexis T Bell

Proc Natl Acad Sci U S A· October 2017

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Improved Accuracy and Efficiency in Quantum Embedding through Absolute Localization.
Dhabih V Chulhai, Jason D Goodpaster

J Chem Theory Comput· April 2017

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Identification of Possible Pathways for C-C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical Model.
Jason D Goodpaster, Alexis T Bell, Martin Head-Gordon

J Phys Chem Lett· April 2016

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Accurate and systematically improvable density functional theory embedding for correlated wavefunctions.
Jason D Goodpaster, Taylor A Barnes, Frederick R Manby, Thomas F Miller

J Chem Phys· May 2014

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Accurate basis set truncation for wavefunction embedding.
Taylor A Barnes, Jason D Goodpaster, Frederick R Manby, Thomas F Miller

J Chem Phys· July 2013

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Density functional theory embedding for correlated wavefunctions: improved methods for open-shell systems and transition metal complexes.
Jason D Goodpaster, Taylor A Barnes, Frederick R Manby, Thomas F Miller

J Chem Phys· December 2012

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