James Hamilton Thorpe
Postdoctoral Appointee
I research cutting-edge modeling techniques in quantum chemistry and thermochemistry, and how these can be used to improve the Active Thermochemical Tables.
Biography
I graduated with a B.S. in chemistry from The University of Texas at Austin in 2016, and received my PhD in physical chemistry from the University of Florida in 2022, where I studied under Prof. John F. Stanton. My longtime research interest has been (very) high-accuracy modeling of thermochemistry and kinetics, particularly as they inform the Active Thermochemical Tables. My current research is in the development of the superHEAT procedure for these purposes, along with the derivation and implementation of quantum chemical methods that enable these studies. I am also interested in “modernizing” how we understand and quantify the uncertainty of these methods, particularly as a function of molecular size and complexity, and how AI can be used to accelerate and extend quantum chemical simulations.
Selected Publications
- James H. Thorpe, David Feller, David H. Bross, Branko Ruscic, John F. Stanton, “Sub 20 cm-1 computational prediction of the CH bond energy -- a case of systematic error in computational thermochemistry”, Phys. Chem. Chem. Phys., 25, 21162 (2023)