The Goodpaster Group Home Page
We focus on the development and application of new electronic structure theories. Specifically, we are interested in multi-scale models, which allow for the study of large and extended systems. We are developing quantum-embedding theories, which treat different regions of the system at different levels of accuracy. This allows for a high chemical accuracy in a small region, such as an active site of a catalyst, and a less accurate, but more computationally efficient description of the remainder. These tools can then be used to perform first-principle studies on large, reactive, and condensed phase systems. We are interested in applying these methods to metalloenzymes, heterogeneous catalysts, and metal-organic frameworks.
Recent Publications and News Items
Zachary W Davis-Gilbert, Xuelan Wen, Jason D. Goodpaster, and Ian A. Tonks, "On the Mechanism of Ti-Catalyzed Oxidative Nitrene Transfer in [2+2+1] Pyrrole Synthesis from Alkynes and Azobenzene", J. Am. Chem. Soc. Just Accepted Manuscript
Dhabih, C.V.; Goodpaster, J.D. J. Chem. Theory Comput., 2018, ASAP.
Chulhai, D.V.; Goodpaster, J.D. J. Chem. Theory Comput., 2017, 13(4), 1503–1508.
P. Huo, C. Uyeda, J. D. Goodpaster, J. C. Peters, T. F. Miller III, ACS Catal., 6, 6114-6123 (2016).
J. D. Goodpaster, T. A. Barnes, F. R. Manby, and T. F. Miller III, J. Chem. Phys., 140, 18A507 (2014)