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 graduated!
Ethan has defended his thesis and graduated with a Master degree! We are proud of his effort and wish him well in the future.
New Paper in JCTC
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 .
New collaboration with the Young group published in Chemistry of Materials
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 .
End of Semester News
Lots of exciting news that I have been negligent in posting.
A new gradate student, Yussuf Fasasi, has joined the group! He is going to be working in collaboration with the Young group in ChemE on performing simulations of ion insertion in thin-film materials.
Irina has been selected for an REU at Vanderbilt University for the summer. She’ll be working on performing machine-learning calculations to estimate docking scores for medicinal chemistry. There is a real chance given my meager knowledge of biology/biochemistry there is something not 100% correct in the previous sentence.
Lastly, Dylan has been named a Cherng Summer Scholar here at Mizzou, which means he will be able to perform research with the group all summer. On the topic of Dylan’s research, we hope to have an exciting followup by the end of the summer.