Group at Spring ACS National Meeting

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 gave 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.

Group at ACS MWRM

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 graduates!

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

Dylan is awarded a Goldwater Fellowship!

We are excited to announce that Dylan has been awarded a Goldwater Fellowship for 2023! The fellowship is a testament to Dylan’s hard work.

Much to the group’s joy, he has been grumbling about having to get interviewed by campus media and other similar things. Last Friday, for the first time ever, I saw Dylan wearing a collared shirt as the Chancellor had requested a picture for the Chancellor’s presentation to the Board of Curators. 🙂

Congratulations to Dylan!

New paper on electronic hydrogen-atom basis sets for multicomponent calculations in ACS Omega

Irina’s paper has been published in ACS Omega! In this paper, she shows that if you include additional electronic basis functions with exponents optimized to reproduce protonic densities, you can greatly reduce the number of electronic basis functions needed for a given level of accuracy of the protonic density or multicomponent CCSD(T) proton affinities. This study has been a long time coming and while there are definitely other ways you could design electronic basis sets for multicomponent calculations, we think the basis sets introduced here should be useful for our ongoing research into multicomponent CC calculations as they will reduce both the memory and computational cost of such calculations.

Link is here: