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.).
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. 🙂
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.
A new collaboration with the Young group in ChemE here at Mizzou on oxidative molecular layer deposition has been published in Chemistry of Materials. M performed some difficult DFT calculations to provide redox potentials for different transition metal species. M hopes to have a purely computational followup on this work soon. The study can be found here: https://doi.org/10.1021/acs.chemmater.2c02923 .