Some chemists don’t use flasks, safety glasses or gloves. Computational chemists study atoms, molecules and reactions using computer simulations. Computational methods not only complement the work that experimental chemists carry out, but also allow researchers to go beyond the limits of the laboratory.

Currently, three of our research groups work in computational chemistry. They analyse the stability of new reagents and catalysts, collaborate in the design of new materials with outstanding applications in industry and study existing chemical processes to better understand their mechanism. Researchers at ICIQ use the latest techniques –DFT, molecular mechanics, molecular dynamics– and technologies to carry out their calculations.

Because complex simulations often require the best computers available, we collaborate with the Barcelona Supercomputing Center, home of MareNostrum, the most powerful supercomputer in Spain and one of the most powerful in the world.