The Canepa Research Lab works on the design of materials from first-principles methodologies.

We apply computational methods to advance the understanding of materials properties for energy storage and conversion. Our research leverages the synergy between materials science, thermodynamics, electrochemistry and the power of supercomputers for the discovery of novel materials and molecules. The models derived from our research contribute to the rational design of new materials for clean energy technologies, such as electrode materials for batteries, ionic conductors and liquid electrolytes for energy-dense and sustainable energy storage systems.

Recent papers

Modeling the Effects of Salt Concentration on Aqueous and Organic Electrolytes

van der Lubbe S. et al., npj Comput Mater 9, 175 (2023); 10.1038/s41524-023-01126-0
Posted 26 Sep 2023

Kinetic Monte Carlo Simulations of Sodium Ion Transport in NaSICON Electrodes

Wang Z., Mishra T., Xie W., Gautam G. S., Cheetham A., and Canepa P., ACS Materials Lett., (2023).; 10.1021/acsmaterialslett.3c00610
Posted 14 Aug 2023