I am pleased to announce that the journal cover from my first, first author paper has been released in this month’s issue of Inorganic Chemistry Frontiers! In this study, we use a combination of density functional theory (DFT), machine learning (ML), and topological data analysis (TDA) for a high-throughput screening of 181k high-valent Fe(IV)-oxos for C-H bond activation. Using TDA, we introduce novel similarity metrics to help curate data and as a molecular representation to predict C-H activation barriers and spin states.
For more information regarding our paper and methods follow the links below:
Grier Jones 