Welcome to the Shepherd Group

We are hiring undergraduates, graduate students, and a postdoc! I hope you consider joining us.

Materials design using wavefunctions

Network diagram for wave functions

Quantum computers and modern semiconductor physics require us to design materials whose electronic conductivity we can control with pressure. Unfortunately, the computer aided design of these materials requires solutions to the quantum mechanical Schrodinger equation (the same ones the quantum computers would be helping us solve!). Density functional theory, a popular technique, gets us most of the way but we want to go further. Our group is developing state-of-the-art wavefunction-based methods to help meet this need incorporating cutting edge data science and machine learning approaches.

Thermal mechanisms of photocatalysis and magnetism

Hot electrons

Even though thermal effects are all around us, it can be hard to know what happens on the microscopic level when reactions are changed by temperature. In some kinds of laser catalysis, experimentalists believe that hot electrons cause the chemistry to occur more readily. For example, gold nanoparticles irradiated with visible light can break apart a H2 covalent bond, something that wouldn't normally occur. We are developing methods which can accurately simulate electronic temperature to see if we can find out how this happens.

Thermochemistry on a computer to save lab chemists time and money

We use theoretical chemistry to make predictions that can guide and eventually design experiments with our collaborators. Our goal is to show that systematic and rigorous data-driven analyses driven by calculations can solve some of chemist’s pressing concerns. We are particularly interested in experiments whose observational outcomes depend on spin, a fundamentally quantum mechanical quantity, as these can be challenging to disentangle. Currently, we work with two research groups in the Chemistry Department. With the Daly group, we investigate CO2 reduction chemistry as a way to ease the global CO2 crisis. We work with the Williams group on the mechanisms of boyrlnitrene chemistry and strong bond activation.

Lightning Talks & Presentations

Click here to see videos from our new YouTube channel about our research!