Chemist James Shee sees science through both a technical and artistic lens. “The acts of understanding and marveling at the world are very similar to what an artist does. Quantum chemical modeling gives me a new lens to see the world more vividly. That can be wonderful. It’s an emotional feeling, like witnessing art.”
Shee’s research is in electronic structure theory, which he explains with a simple invitation: “Picture a molecule. Each atom has electrons, and we try to figure out what quantum mechanics can tell us about the electrons.”
In principle, solving the Schrödinger equation would explain all the electronic properties, but the complexity of the equation grows exponentially with the number of electrons. So accurately modeling the behavior of even small molecules requires carefully crafted approximations.
“The art of my field is to make approximations that are physically justified and chemically well-informed, which can allow us to solve this electronic structure problem for large molecules that are real and that matter in chemistry,” he said.
Approximate methods in electronic structure theory have come far. Existing models can explain the electronic behavior of most molecules and materials in which electrons act independently. But those models fail in cases where electrons are entangled and act collectively. Like the movements of a flock of birds, the behavior of correlated electrons cannot be understood by models that focus only on an individual bird or electron.
Shee’s group is developing theory to better model and explain strongly correlated states found in naturally occurring molecules containing multiple transition metal atoms that cells use to catalyze chemical reactions with exquisite efficiency.
“These are everywhere in biology,” he said. “There are a lot of proteins that have these metal clusters wrapped or tucked into the protein pocket.”
Successfully modelling the electronic structure of such molecules throughout their intricate reactions could be transformative. “We would be able to map out how these complex catalytic processes work, and then using that knowledge, ideally design man-made ones that are cheaper, more scalable,” Shee said.
In his research group, Shee emphasizes collaboration with experimentalists. “We collaborate a lot with experimental groups, and we try to calculate things that they can’t measure or things that would help them interpret their experiments. The insights gained can often guide the development of better theoretical models.”
For Shee, the analogy between science and art is literal. He deferred undergraduate study at Princeton for three years to become a professional dancer with the National Ballet of Canada. He chose to pursue theoretical chemistry because it offered a new kind of freedom, creativity and aesthetic allure.
“Every person in the world has emotions,” he said. “Great pieces of art like Beethoven symphonies or ballets like “Giselle” are universal because they resonate with everyone. They reveal and celebrate something fundamental that we all share as humans. As scientists, we’re trying to discover how the universe works. That is fundamental truth of a different kind. And like art, theoretical models are human creations, drawing on treasured human capacities of the mind as well as the heart.”