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
182. V. Khanna, P. M. Zimmerman, “XC100: A Wavefunction-Derived Exchange-Correlation Energy Dataset for Atomic and Molecular Species,”arXiv:2609.22490, 2026.
181. V. Subramanian, B. Kanungo, V. Khanna, P. M. Zimmerman, V. Gavini, “Exchange-Correlation Potentials and Energies from Inverse Generalized Kohn-Sham Calculations,” arXiv:2609.15845, 2026.
180. C. M. Waters, M. E. Cooke, N. C. Armstrong, Q. Zhao, M. R Gatazka, Y. Chen, S. Aguilar-Martinez, Z. Lei, J. A. Kammeraad, L. A. Ladino, A. V. Alfonso, Z. Zhang, A. Gold, C. S. Schindler, P. M. Zimmerman, J. D. Surratt, A. P. Ault, “Stereoselectivity in Liquid Aerosols through Acid-Mediated Epoxide Ring-Opening Reactions,” J. Am. Chem. Soc. 2026 148 (33), 35655–35667.
179. Yin-Jia Jhang, A. Chacko, O. Zhelavskyi, S. Park, P. M. Zimmerman, P. Nagorny, “Asymmetric Immobilized Chiral Phosphoric Acid-Catalyzed Transfer Hydrogenation of Imines via Reductant Fine-tuning in Continuous Flow,” ChemRxiv 2026.
178. 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, 295-319
177. S. N Carneiro, J. V. Bento, P. M. Zimmerman, M. S. Sanford, “Deaminative Fluorination of Sulfonamides via Aminocyclopropenium Activation,” Org. Lett. 2026 28 (15), 4801–4805.
176. S. J. Calvert, A. M. Ventura, L. Vermaak, A. T. Cosgrove, Y. H. Fujisato, P. M. Zimmerman, J. Montgomery, “Direct Acylation of Alkyl and Aryl Bromides via Nickel-Catalyzed Aldehyde C–H Functionalization,” J Org Chem. 2026 91(12);4339–4347.
175. Zoey J Surma, Volodymyr Hiiuk, Eugene Zviagin, Yaxin Ouyang, Alex Chacko, Fengrui Qu, Paul M Zimmerman, Pavel Nagorny, “Bioinspired Synthesis of Twin abeo‐Steroids Bufogargarizins A and B via a Divergent Intramolecular Aldol Addition Reaction,” Angew. Chem. Int. Ed. 2026, 65, e19121.
174. Timothy ME Jugovic, Henry E Thurber, Michael T Robo, Woojung Ji, Madeline E Clough, Anne J McNeil, Paul M Zimmerman, “Predicting polyacrylate–microplastic interactions with atomistic simulation,” Phys. Chem. Chem. Phys. 2026 28 (1); 790–797.
173. 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
172. 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,” JACS Au 2026 6 (3), 1667–1675.
171. A. F. Ibrahim, Y. H. Fujisato, A. M. Ventura, P. M. Zimmerman, J. Montgomery, “Nickel-catalyzed cross-dehydrogenative aldehyde allylation,” J. Am. Chem. Soc. 2026 148 (12); 12786–12792.
171. E. Shim, A. Tewari, P. M. Zimmerman, T. Cernak, “Prospective active transfer learning on the formal coupling of amines and carboxylic acids to form secondary alkyl bonds,” Digital Discovery 2025 4 (12); 3693–3700.
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.
