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 probably imagine when you think of a chemistry lab. We do not have beakers, Schlink lines, tanks of gas, bottles of reagents, or even a hood. The most dangerous things in my lab are electricity and the espresso machine. Theoretical and computational chemistry is a mix of chemistry, physics, mathematics, statistics and computer science. As theoretical and computational chemists, we use computers to solve the time-independent electronic Schrödinger equation to study chemical reactions, molecular geometries, and spectroscopic and photophysical properties of molecules. The use of quantum mechanics to study these systems is called electronic structure theory. My research in particular is a marriage between electronic structure theory and machine learning. Both are powerful theoretical tools for enhancing our knowledge of chemistry.

The fundamental laws necessary for the mathematical treatment of a large part of physics and the whole of chemistry are thus completely known, and the difficulty lies only in the fact that application of these laws leads to equations that are too complex to be solved.

Paul A. M. Dirac

Proc. R. Soc. Lond. A 1929 123, 714-733

The quote above by the famous physicist, Paul Dirac, highlights the difficulty of electronic structure theory–the calculations are time intensive and require a lot of computational resources. My project centers around accelerating costly and resource intensive electronic structure theory calculations with machine learning. My project is difficult, yet rewarding since it allows me to further explore the connections between subjects I love, such as chemistry, physics, mathematics, and computers.