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College of Liberal Arts and Sciences University of Florida
Faculty Member UF Department of Chemistry

UF Department of Chemistry

Leigh Hall 240

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James H. Thorpe

Assistant Professor

Thorpe Lab Website (new site coming soon!)

Research Focus

The Thorpe Group’s research will explore the interface between artificial intelligence techniques and high-level quantum chemistry. The goal is to answer questions such as: How can first-principles quantum theory guide ML representations of chemical reactions and phenomena in systems too complex for high-accuracy simulations? What does it take to create a ‘little chemist’ in software that can manage branching decision trees for tens of thousands of calculations at once? And can we rigorously quantify the uncertainty of a chemical simulation without access to ground truth experimental results? Professor Thorpe’s group will develop theory and software to answer these questions and apply these tools to the study of chemical reactions ranging from the formation of complex polycyclic aromatic hydrocarbons in flames to mechanistic investigations of organometallic catalysis in solution. Students and postdocs in the Thorpe Group will gain unique experience in a combination of fundamental research integrating high-level wavefunction theory, such as coupled cluster, with modern artificial intelligence and machine learning, and high-quality applied research in thermochemistry, kinetics, and reaction modeling of complicated chemical systems in collaboration with experimental groups.

Education and Training

2024–2026: Postdoctoral Appointee, Argonne National Laboratory (lab of Branko Ruscic)

2022–2024: Postdoctoral Fellow, Southern Methodist University (lab of Devin Matthews)

2017–2022: Ph.D. Physical Chemistry, University of Florida (lab of John Stanton)

2012–2016: B.S. Chemistry, The University of Texas at Austin (labs of Richard Crooks and John Stanton)

Selected Awards

Laboratory Directed Research and Development seed, Argonne National Laboratory (2026)

Sanibel Award, Sanibel Symposium (2023)

Rao Prize, International Symposium on Molecular Spectroscopy (2022)

Selected Activities

Session Chair, International Symposium on Molecular Spectroscopy (2023, 2024)

Selected Publications

Thorpe, J. H.; Franke, P. R.; Bross, D. H.; Ruscic, B. Reducing the cost of CCSD basis set extrapolations in ab initio computational thermochemistry. J. Chem. Theory. Comput., 2026, 22, 1931.

Thorpe, J. H.; Feller, D.; Bross, D. H.; Ruscic, B.; Stanton, J. F. Sub 20 cm-1 computational prediction of the CH bond energy – a case of systematic error in computational thermochemistry. Phys.Chem. Chem. Phys., 2023, 25, 21162.

Thorpe, J. H.; Kilburn, J. L.; Feller, D.; Changala, D. H.; Bross, D. H.; Ruscic, B.; Stanton, J. F. Elaborated thermochemical treatment of HF, CO, N2 , and H2O: Insight into HEAT and its extensions. J. Chem. Phys., 2021, 155, 184109.