Tag Archives: Computational Chemistry

Announcement: First Journal Cover!

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 forContinue reading “Announcement: First Journal Cover!”

Open Molecular Science Cloud (OMSC)

A short blog post about my trip to Italy in September 2019. During the summer of 2019, having just finished my first year of my PhD program, I wanted to expand my horizons and my network. I applied and received a travel grant through the Molecular Software Science Institute (MolSSI) to attend the Open MolecularContinue reading “Open Molecular Science Cloud (OMSC)”