The Institute of Computational Chemistry and Catalysis gives the researchers the flexibility to participate in more than one research line, strengthening the synergies and integration between the research topics. There is a continuous collaboration between the experimental and theoretical teams as demonstrated by their record of publications, book chapters, and patents.

The IQCC has published ca. 400 papers in the period 2011-15, with more than 4200 citations up to date. This includes top (bio)chemical journals like Nature Chemistry, Nature Communications, Angewandte Chemie, Journal of the American Chemical Society, among others. The scientific production of the IQCC compares favorably with international research institutes. Additionally, during the same 2011-2015 period the institute has obtained seven patents, established five collaborations with the private sector, and has carried out a prospective market evaluation.