Warburton Lab at Case Western Reserve University

We are a computational materials research group in the Department of Chemical and Biomolecular Engineering at Case Western Reserve University. Our research uses theoretical calculations to analyze the structure and reactivity of interfaces for applications in energy storage and catalysis.

Recent News

October 2026: Hasan's paper about modeling electrochemical PCET free energy surfaces using ab initio molecular dynamics is published in JPC Letters!
October 2026: Rob's collaborative perspective about theory and experiment integration in electrocatalysis is published in JACS!
October 2026: Welcome to Parsa Entekhabi, who joined the Warburton Lab as a new PhD student!
September 2026: Congrats to Noah, who was selected to receive the Lubrizol Graduate Pathways Fellowship for the 2026-2027 academic year!
July 2026: Zeynep's paper in collaboration with the Wainright Lab about HER in concentrated hydrogen-bonded electrolytes is published in JES!
June 2026: Noah presents about modeling CH4 decomposition rate constants in heterogeneous catalysis at the Pittsburgh–Cleveland Catalysis Society (PCCS) Symposium at Penn State! Hasan, Terry, and Saransh also presented posters on their research at the symposium!
May 2026: Hasan presents about modeling electrochemical PCET free energy surfaces using ab initio molecular dynamics at the Spring 2026 ECS Meeting in Seattle! Rob also presents about models of quinone electrochemistry in concentrated hydrogen-bonded electrolytes.

Recent Publications

35. Electrochemical Proton-Coupled Electron Transfer Free Energy Surfaces from Ab Initio Molecular Dynamics. M Hasan, RE Warburton, J. Phys. Chem. Lett. 2026.

34. Rigor & Reproducibility in Electrocatalysis: Integrating Theory and Experiment. L Árnadóttir, A Bagger, JS Bates, EL Clark, G Hu, MJ Janik, E Stuve, GTK Gunasooriya, RE Warburton, J. Am. Chem. Soc. 2026.

33. Elucidating the Mechanism of Hydrogen Evolution on Platinum Electrodes in Concentrated Hydrogen-Bonded Electrolytes. Z Bagbudar, Z Syum, Q Spitzer, RE Warburton, J Wainright, J. Electrochem. Soc. 2026, 173, 146503.

32. Battery Charging Goes Quantum. RE Warburton, Science 2025, 390, 27–28.

31. Modeling Hydrogen Atom Rate Constants in Heterogeneous Catalysis. N South, RE Warburton, ACS Catal. 2025, 15, 14895–14907.

29. Low-Temperature Direct Oxidation of Propane to Propylene Oxide Using Supported Subnanometer Cu Clusters. A Halder, RE Warburton, G Sun, L Cheng, RS Assary, S Seifert, M Homer, J Greeley, AN Alexandrova, P Sautet, LA Curtiss, S Vajda, ACS Catal. 2025, 15, 5760–5769.