A theoretical chemistry group at the University of Missouri.
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!
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: https://pubs.acs.org/doi/10.1021/acsomega.2c07782
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 .
Ethan has defended his thesis and graduated with a Master degree! We are proud of his effort and wish him well in the future.
Dylan’s implementation and benchmarking of the (T) correction to multicomponent coupled-cluster theory has been published in JCTC! It shouldn’t be a surprise, but we show that multicomponent CCSD(T) is much more accurate for proton affinities and absolute energies than multicomponent CCSD. There is also some interesting some discussion of appropriate electronic basis sets for multicomponent calculations that we will address more in a preprint that should be posted in a couple of weeks.
Paper is here: https://doi.org/10.1021/acs.jctc.2c00701 .