Welcome to the Zimmerman Research Group! We are a computational chemistry group focusing on developing electronic structure methods and simulating reactions for understanding complex chemical phenomena. Look through our papers to see the diversity of research interests in our group.

The Zimmerman group believes that diversity drives innovation in chemistry. The surest guarantee of the diversity of thought is an inclusive, open environment that encourages all voices to be heard. We see our differences in race, ethnicity, gender identity, sexual orientation, socioeconomic status, language, culture, national origin, religious commitment, age, veteran status, (dis)ability status, or political preference as catalysts to drive our science forward and develop our group members into world-class researchers and well-rounded individuals. We hold firm to the truth that regardless of background or skillset, one only needs to embrace thinking and learning about chemistry to succeed in our group.

We strive to create an environment where everyone can feel welcome and supported. Please enjoy browsing our webpages to learn more about group activities.

Recent Publications

173. V. Khanna, S. Tribedi, B. Kanungo, V. Gavini, P. M. Zimmerman, “Bridges from Wavefunction Theory to Density Functional Theory,” Annu. Rev. Phys. Chem., 2026, 77, In press

172. A. Stark, N. Meier, J. Hatch, J. Kammeraad, D.-K. Dang, P. Zimmerman, “Numerical integration of Slater basis functions over prolate spheroidal grids,” J. Comput. Chem, 2026, 47, e70291

171. A. McGrath, S. K. Das, E. Shim, A. Outlaw, S. Zhumagazy, H. R. Nodeh, J.-F. Brazeau, Z. Shi, J. D. Venable, C. Gelin, P. M. Zimmerman, T. Cernak, “Amine to halogen exchange enables an amine-acid etherification,” ChemRxiv 2025.

170. B. Kanungo, J. Hatch, P. M. Zimmerman, V. Gavini, “Learning local and semi-local density functionals from exact exchange-correlation potentials and energies,” Sci. Adv. 2025, 11 (38), eady8962.

169. T. Wititsuwannakul, K. C. Skinner, J. A. Kammeraad, D. Yang, A. R. H. Narayan, P. M. Zimmerman, “Uncovering the origins of selectivity in non-heme iron dioxygenase-catalyzed tropolone biosynthesis,” J. Phys. Chem. B 2025, 129 (30), 7766-7783.

168. A. Bunnell, M. W. Milbauer, J. V. Bento, S. M. Taimoory, P. M. Zimmerman, D. Kalyani, T. Piou, M. S. Sanford, “Mechanism-guided development of directed C–H functionalization of bicyclo[1.1.1]pentanes,” J. Am. Chem. Soc. 2025, 147 (23), 20159-20167.

167. A. F. Ibrahim, Y. H. Fujisato, P. M. Zimmerman, J. Montgomery, “Nickel-catalyzed cross-dehydrogenative aldehyde allylation,” ChemRxiv. 2025.

166. S. R. Todtz, S. Das, P. M. Zimmerman, J. J. Devery III, “Diastereoselective synthesis of oxabicyclo[3.3.1]nonenes from aldehydes and α-pinene: Fe(III) aggregate catalysis,” Adv. Synth. Catal. 2025, 367, e202401329.

165. V. Khanna, B. Kanungo, J. Hatch, J. Kammeraad, P. M. Zimmerman, “Exchange-correlation potentials and energy densities through orbital averaging and Aufbau integration,” J. Phys. Chem. A 2025, 129 (18), 4162-4173.

164. J. Hatch, A. E. Rask, D.-K. Dang, P. M. Zimmerman, “Many-body basis set amelioration method for incremental full configuration interaction,” J. Phys. Chem. A 2025, 129 (16), 3743-3753.

163. . Hatch, P. M. Zimmerman, “Taming the virtual space for incremental full configuration interaction,” arXiv:2502.15970, 2025.