When chemistry becomes a discipline, mathematical chemists will design new materials, predict their properties, and tell engineers how to make them — without ever entering a laboratory.

​Robert Heinlein, 1950

The most important role of theory in chemistry is to provide a framework in which to think, to organise knowledge. Theory is a search for understanding.

​Roald Hoffmann, 1974

It is not that machines are going to replace chemists. It’s that the chemists who use machines will replace those that don’t.

​Derek Lowe, 2019

In the CCC group, we use computational chemistry, physics, materials science, and artificial intelligence to explore and exploit the chemistry of functional organic molecules and materials pertinent to their applications in sustainable (electro)catalysis, molecular sensing, capture, storage, & transport/delivery, and organic electronics. We are particularly interested in the hybrid molecule+material systems and in the role that shape and topology play in chemistry. Our work involves constructing databases and multiscale modelling workflows, as well as developing diverse tools for chemical machine learning and explainable artificial intelligence. Our ultimate goals are (i) to uncover new fundamental chemical phenomena, and (ii) to design new and improved chemical systems.

We are interested in...

Methods we use...