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
Brooks, J.L.; Chulhai, D.V.; Yu, Z.; Goodpaster, J.D.; Frontiera, R.R. J. Phys. Chem. C 2019, 123, 48, 29306-29313
Beaumier, E.P.; McGreal, M.E; Pancoast, A. R.; Wilson, H.; Moore, J. T.; Graziano, B. J.; Goodpaster, J. D.; Tonks, I.A; ACS Catalysis, 2019, 9, 12, 11753-11762
Wen, X.; Graham, D.S.; Chulhai, D. V.; Goodpaster, J. D.; Journal of Chemical Theory and Computation, 2019, Just Accepted.
Ramakrishnam Raju, M. V.; Wilharm, R. K.; Dresel, M. J.; McGreal, M. E.; Mansergh, J. P.; Marting, S. T.; Goodpaster, J. D.; Pierre, V. C. Inorganic Chemistry Article 2019, 58, 22, 15189-15201
Petras, H. R.; Graham, D. S.; Ramadugu, S. K.; Goodpaster, J. D.; Shepherd, J. J. Journal of Chemical Theory and Computation 2019 15 (10), 5332-5342
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. 2018, 140, 23, 7267-7281
Dhabih, C.V.; Goodpaster, J.D. J. Chem. Theory Comput., 2018, 14, 4, 1928-1942
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)