Welcome!

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

140.  S. Tribedi, D.-K. Dang, B. Kanungo, V. Gavini, P. M. Zimmerman, “Exchange Correlation Potentials from Full Configuration Interaction in a Slater Orbital Basis,” J. Chem. Phys. 2023, 159, 054106.

139. B. Prajapati, M. Ambhore, D.-K. Dang, P. J. Chmielewski, T. Lis, C. J. Gomez-Garcia, P. M. Zimmerman, M. Stepien, “Tetrafluorenofulvalene: A Sterically Frustrated Open-Shell Alkene,” Nature Chem. 2023, in press.

138. D.-K. Dang, J. A. Kammeraad, P. M. Zimmerman, “Advances in Parallel Heat Bath Configuration Interaction,” J. Phys. Chem. A 2023, 127, 400-411.

137. E. Shim, A. Tewari, T. Cernak, “Machine learning strategies for reaction development: Towards the low-data limit,” J. Chem. Inf. Mod. 2023, 63, 3659-3668.

136. S. R. Todtz, C. W. Schneider, T. Malakar, C. Anderson, W. Koza, H. Koska, P. M. Zimmerman, J. J. Devery, “Controlling Catalyst Behavior in Lewis Acid-Catalyzed Carbonyl-Olefin Metathesis,” J. Am. Chem. Soc. 2023, 145, 13069-13080.

135. J. L. Douthwaite, R. Zhao, E. Shim, B. Mahjour, P. M. Zimmerman, T. Cernak, “The Formal Cross-Coupling of Amines and Carboxylic Acids to Form sp3–sp2 Carbon–Carbon Bonds,” J. Am. Chem. Soc. 2023, 145, 10930-10937.

134. S. Bhunya, P. M. Zimmerman, A. Paul, “Mechanism of B-H redistribution during reduction of Polyborazylene by Hydrazine,” Eur. J. Inorg. Chem. 2023, DOI: 10.1002/ejic.202200784.

133. M. D. Hannigan, J. L. Tami, P. M. Zimmerman,* A. J. McNeil, “Rethinking Catalyst Trapping in Ni-Catalyzed Thieno[3,2-b]thiophene Polymerization,” Macromolecules 2022, 55, 10821-10830.

132. Z. Xu, E. Shim, A. Tewari, P. M. Zimmerman, “Adaptive Sampling for Discovery,” Advances in Neural Information Processing Systems, 2022.

131. M. T. Robo, A. Frank, E. Butlet, A. J. Nett, S. Canellas, P. M. Zimmerman, J. Montgomery, “Activation Mechanism of Nickel(0) N-Heterocyclic Carbene Catalysts Stabilized by Fumarate Ligands,” Organometallics 2022, 41, 3293–3300.