Theoretical and Computational Chemistry Institute (IQTC)

The Theoretical and Computational Chemistry Institute (IQTC) aims to develop and efficiently use computational methods in chemistry and physics to solve scientific and technological questions related to a wide range of fields, from environment and energy, to materials science and life science.

In order to be able to significantly progress in these areas of knowledge, it is necessary to obtain detailed information at the atomic level; however, even the more sophisticated experiments cannot offer a complete picture of the analysed systems. This is where computational chemistry, together with the advances in computer technology, offers powerful methods to complement such experiments; this discipline allows a biased interpretation of complicated raw data and provides accurate predictions of those properties that, due to many reasons (instability, short life and extreme conditions) cannot easily be obtained experimentally.

Since its creation in 2007, IQTC has worked on cutting-edge research in different fields of theoretical and computational chemistry, generating outstanding publications in the most important international journals.