Thomas J L Mustard Ph.D.

publications

Thomas J L Mustard Ph.D.  ·  12 entries

2025

Dub, P. A.; Hughes, T.; Mustard, T. "A Software Framework for Physics- and AI-Driven Homogeneous Catalyst Design and Reactivity Optimization."

ChemRxiv, 2025.

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2025

Allam, O.; Wander, B.; Kim, S.; Plesch, R.; Sours, T.; et al.; Mustard, T. J.; et al. "AQCat25: Unlocking spin-aware, high-fidelity machine learning potentials for heterogeneous catalysis."

arXiv, 2025. arXiv:2510.22938

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2021

Mustard, T. J. L.; Afzal, M. A. F.; Sanders, J. M.; et al. "Multiscale modeling of polymers: Leveraging reaction kinetics for structural morphology and property prediction."

Sampe neXus, 2021.

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2021

Sanders, J. M.; Misra, M.; Mustard, T. J.; et al. "Characterizing moisture uptake and plasticization effects of water on amorphous amylose starch models using molecular dynamics methods."

Carbohydrate Polymers, 2021, 252, 117161.

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2020

Tsuchiya, Y.; Tsuji, K.; Inada, K.; et al.; Mustard, T. J.; et al. "Molecular design based on donor-weak donor scaffold for blue thermally-activated delayed fluorescence designed by combinatorial DFT calculations."

Frontiers in Chemistry, 2020, 8, 403.

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2020

Matsuzawa, N. N.; Arai, H.; et al.; Mustard, T. J.; et al. "Massive theoretical screen of hole conducting organic materials in the heteroacene family by using a cloud-computing environment."

J. Phys. Chem. A, 2020, 124, 1981–1992.

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2018

Mattson, E. C.; Cabrera, Y.; et al.; Mustard, T. J.; et al. "Chemical modification mechanisms in hybrid hafnium oxo-methacrylate nanocluster photoresists for extreme ultraviolet patterning."

Chem. Mater., 2018, 30, 6192–6206.

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2017

Wills, L. A.; Qu, X.; Chang, I. Y.; Mustard, T. J.; et al. "Group additivity-Pourbaix diagrams advocate thermodynamically stable nanoscale clusters in aqueous environments."

Nature Communications, 2017, 8, 1–7.

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2015

Mustard, T. J.; Wender, P. A.; Cheong, P. H. Y. "Catalytic efficiency is a function of how rhodium(I) (5+2) catalysts accommodate a conserved substrate transition state geometry."

ACS Catalysis, 2015, 5, 1758–1763.

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2013

Yang, Y.; Mustard, T. J.; Cheong, P. H. Y.; Buchwald, S. L. "Palladium-Catalyzed Completely Linear-Selective Negishi Cross-Coupling of Allylzinc Halides with Aryl and Vinyl Electrophiles."

Angew. Chem. Int. Ed., 2013, 52, 14098–14102.

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2013

Mustard, T. J.; Mack, D. J.; Njardarson, J. T.; Cheong, P. H. Y. "Mechanism and the origins of stereospecificity in copper-catalyzed ring expansion of vinyl oxiranes."

J. Am. Chem. Soc., 2013, 135, 1471–1475.

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2013

Pattawong, O.; Mustard, T. J.; Johnston, R. C.; Cheong, P. H. Y. "Mechanism and Stereocontrol: Enantioselective Addition of Pyrrole to Ketenes Using Planar-Chiral Organocatalysts."

Angew. Chem., 2013, 125, 1460–1463.

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