Computational Materials Science and Chemistry (CMSC)
Principal investigator of the division: Juarez L. F. Da Silva (IQSC-USP)

This program explored the use of various computational tools in the study and development of materials that are necessary for the energy transition and the decarbonization of the economy. “All the studies we carried out, which are of fundamental science, allow us to identify possible paths for the development of new materials suitable for certain applications”, says Prof. Juarez. The results were reported in 144 scientific papers which were published, or are being published, in international journals.

Relying on computer simulations, the researchers of this division made a series of discoveries that would not have been feasible using experimental techniques alone. They have advanced the understanding of important phenomena for improving the stability of perovskites for solar cells and the efficiency of nanocatalysts for converting greenhouse gases into useful chemicals. In another study, the use of computational tools made it possible to select the ionic liquids that are most suitable for use in batteries.

In addition to applying the computational tools, the researchers dedicated themselves to improving them. One example of this has been the development of machine learning algorithms that can be used to accelerate materials development.

“Looking back, I feel extremely proud and grateful for this collaborative journey at CINE,” says Juarez. “The combination of academic and industrial insights has created an environment where cutting-edge research meets real-world applications, opening up perspectives and amplifying the impact of our scientific efforts”, he adds.