Brorsen Lab

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 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 .

Now for a post over a very different topic than is usual.

Our group has assisted in a new study led by the Young group in Chemical Engineering here at Mizzou on redox-active amine polymers. The paper is largely experimental, but Naresh played an important role by performing DFT calculations to find the barrier to nitrate ion transport through polypyrrole films.

You can check out the paper here: https://doi.org/10.1021/acs.chemmater.2c02225 .