Research interests
I take inspiration and apply methods from interdisciplinary fields to tackle key issues within chemistry. I work at the interface of chemistry, chemical engineering, and data science. I address challenges within the topics of catalysis, energy, material degradation, and nucleation & growth. I blend ab initio electronic structure methods, machine learning, molecular dynamics, microkinetics, and kinetic Monte Carlo to bridge theory with experiment. My goal is to push the boundaries of modeling to encapsulate the complexities of experimental systems.

Subject Matter Expertise
• Catalysis
• Microkinetics
• Kinetic Monte Carlo
• Molecular dynamics

Current position(s)
Postdoctoral Researcher, Quantum Simulations Group – Materials Science Division

Ph.D. in Chemistry and Chemical Engineering, Queen’s University Belfast, Belfast, UK, 2020

M.Sci. in Chemistry, Queen’s University Belfast, Belfast, UK, 2017

Selected publications
Rhys J. Bunting, Felix Wodaczek, Tina Torabi, and Bingqing Cheng, Journal of the American
Chemical Society 2023 145 (27), 14894-14902 Rhys J. Bunting, Xiran Cheng, Jillian Thompson, and P. Hu, ACS Catalysis 2019 9 (11), 10317-10323

Rhys J. Bunting, Sam Shepherd, Nikhil Rampal, Sneha Akhade, David M. Wilkins, and Tuan Anh Pham, Physics Chemistry Chemical Physics 2025 27, 16051-16056

Memberships
Royal Society of Chemistry