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Big news for the group.

We have been awarded a three-year NSF grant to implement the constrained multicomponent formalism using coupled-cluster theory and apply the methods to study vibrationally averaged properties of astrochemically relevant small molecules. Gabbie has been working hard on this well before we received the grant and we hope to have initial results soon.

We have also been awarded a three-year AFOSR grant to implement connected-triple contributions in polaritonic coupled-cluster theory. This grant is in collaboration with the Suits group. Their group will be performing exciting cavity ring-down spectroscopy experiments to detect molecular polaritons in the gas phase that we hope to interpret with out new theoretical methods.

Exciting times!

The group finally convinced Kurt to update the nearly two-year-old group photo, so it is also a good time to mention the considerable changes in the group over the last six months.

Two new graduate students, Mary Richardson and Colin Gopaul, have joined the group. Colin is joint advised with Prof. Matthias Young in Chemical Engineering.

Two new undergraduates, Matthew Cremer and Austin Richard, have joined the group. Matthew used to do research with our group as a high-school student through our ongoing partnership with Helias Catholic and Dr. Collin Mayhan.

The group recently had the pleasure to attend the 2024 Spring ACS meeting in New Orleans. They experienced some significant flight delays that resulted in Gabbie and Dylan arriving at 3:00a to their hotel. The next day Gabbie powered through on about three hours of sleep to give a talk on her recent work implementing constrained multicomponent MP2:

(As is probably clear from the better quality of this photo compared to the ACS MWRM photos, Kurt got a new phone for Christmas)

Dylan presented a poster on his recent work investigating the accuracy of vibrationally averaged dipole moments calculated with DFT-VPT2:

In combination with Prof. Yang Yang of the University of Wisconsin-Madison and Sharon Hammes-Schiffer of Princeton University, Kurt co-organized a symposium at the meeting on “Coupled-Quantum Systems.” He also ate gumbo every day while in New Orleans.

All-in-all, it was a successful conference. We were happy for the chance to catch up with old friends and meet many researchers whose work we had admired from a distance.

The group recently attended the 2023 ACS Midwest Regional Meeting. Gabbie and Dylan presented posters and Kurt gave a talk. While there were many talks that we enjoyed, we particularly enjoyed a talk discussing a paper with the provocative title “The phase stability network of all inorganic materials.“

Pictures of Gabbie and Dylan’s posters are below (Apologies that the photos appear taken with a potato. Blame Kurt’s awful phone.).

M has successfully defended his thesis and has graduated with his Ph.D.! Congratulations to Dr. Ardiansyah!