Mary’s paper on (4+3) cycloadditions has been published in J. Comp. Chem.! As our group knows had very little previous knowledge about (4+3) cycloadditions, we were very happy to have our colleague, Prof. Michael Harmata, guide us in performing these calculations. The study can be found here: http://dx.doi.org/10.1002/jcc.70412 .
Brorsen Group at 2026 MWTCC
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!
New Paper in JCP
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 .
Group Changes
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.
New Paper in J. Comp. Chem.
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.