Brorsen Lab

Gabbie and Mary recently attended the 2026 Midwest Theoretical Chemistry Conference at the University of Minnesota. Gabbie gave a talk over her recent work on CNEO-MP2. Mary presented a poster over her collaboration with the Handa group using AI to predict reaction yields and understand the general properties of their catalysts. For her work, Mary received the best poster award!

Gabbie’s paper has been published in JPC. In this paper, she generalizes the constrained NEO approach of the Yang group to MP2. The method appears to work well for including NQEs in geometry optimizations and frequency calculations. Go see the paper here: https://doi.org/10.1063/5.0327643 .

A goal of Kurt’s is to do a better job of updating the website. Towards that, the group page has been updated. The biggest change is Dr. Zach Palmer has joined us last Fall in a joint postdoc with Dr. Greg Tschumper. Zach got his PhD. with Ryan Fortenberry at Ole Miss and is focusing on applying multicomponent methods to hydrogen-bonded and proton-transfer systems.

Dylan’s paper on benchmarking VPT2-DFT for computing dipole moments has been published in J. Comp. Chem. Dylan finds that including vibrational corrections using VPT2 only leads to a small increase in accuracy relative to standard DFT. The paper can be found here.

A joint computational chemistry postdoctoral research position between our research group and the group of Dr. Greg Tschumper at Missouri S&T is available. The position is based at Missouri S&T in Rolla, MO. The appointment can begin immediately but preferably no later than August 2025. The appointment is for 1 year (contingent upon satisfactory performance), but the appointment can be extended if additional funding for the project is secured.

More information about the position including needed qualifications and the process for applying can be found at the job posting.

Additionally, candidates can email Kurt for more information about the position or if they have any questions.