Category Archives: Uncategorized

Announcement: ACS In Focus Release

I am very pleased to announce that our ACS In Focus digital primer, Molecular Representations for Machine Learning, has been released on Google Play and the ACS In Focus webpage. The overarching goal of this primer is to provide an overview of the basic categories of molecular representations and hands-on examples, using Python, so thatContinue reading “Announcement: ACS In Focus Release”

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!”

Announcement: Book Chapter Release!

I’m pleased to announce that our book chapter, Chapter 22. Data-driven acceleration of coupled-cluster and perturbation theory methods by Grier M. Jones, P. D. Varuna S. Pathirage, Konstantinos D. Vogiatzis in Quantum Chemistry in the Age of Machine Learning, published by Elsevier, is finally in press! In our book chapter, we discuss the data-driven quantum chemistryContinue reading “Announcement: Book Chapter Release!”

A Brief Overview of What I do

This is a short description of what I do as a theoretical and computational chemist. I wanted this blog to be to the point. The heavy mathematical details and jargon are omitted. This blog is dedicated to my cousin and fellow blogger, Denny McBride (1970-2020) My laboratory does not look like one you would probablyContinue reading “A Brief Overview of What I do”

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)”