At Purdue University, the Canepa Research Lab designs functional materials atom by atom, from first principles.

We use and develop multiscale computational methods to answer pressing questions in materials science and chemistry, with a direct impact on society.

Our calculations start from accurate electronic-structure theory and draw on thermodynamics, electrochemistry and supercomputing, to understand why materials behave as they do and to find better ones. We release our codes as open source.