Institute of Computational Chemistry and Catalysis


The Institute of Computational Chemistry and Catalysis (IQCC) at the University of Girona (UdG) was created as result of the fusion merger the former Institute of Computational Chemistry (IQC), the Bio-Inorganic and Supramolecular Chemistry Research Group (QBIS) and the Transition Metals in Organic Synthesis Research Unit (METSO). The common denominator of a large part of the research performed by the new IQCC is the sustainable homogeneous catalysis, approached from the experimental and computational laboratory simultaneously and in a coordinated manner. The three groups have already carried out different collaboration projects; however, the aforementioned union seeks to create a more powerful research institute that is competitive at an international level, with sustainable homogeneous catalysis as a supporting axis.

In terms of the significance of this subject, it should be noted that catalysis in chemical synthesis processes are one of the research keys areas of the future to improve the synthesis processes employed in the industrial chemicals sector. It is estimated that 90% of all chemical products manufactured involve catalysts at some stage of the production process. The industrial processes employing catalysis by transition metals are widely used in hydrogenation reactions, oxidation and crossed coupling processes, as examples of commonly used catalysis. This chemistry is fundamental for the synthesis of drugs and a range of substances that are useful in the development of new materials.

On the other hand, computational chemistry has evolved in recent decades thanks to the spectacular increase in the power of calculation of computers, assuming a crucial role as an ally of experimental laboratory chemistry. Obviously, experiments remain the main axis of chemistry, but computing is adopting an ever increasingly relevant role in the design and interpretation of the results of experiments, and even in terms of predicting these results. In recent years, many industries, especially pharmaceuticals, have discovered the potential of molecular moulding, and have recruited computational chemists into their research teams as a result. This demonstrates the potential role that many computational chemists will have in the industry in the coming years, and the need to train researchers in this field of chemistry. Therefore, the IQCC has proposed the creation of the Master in Advanced Catalysis and Molecular Modelling.

The IQCC thereby pledges its commitment through the new Master in Advanced Catalysis and Molecular Modelling (MACMoM), first, to convey the most recent research in sustainable catalysis to future chemical researchers; and, second, to train the professionals who will be needed by an industry that is increasingly looking for specialists in this subject. This challenge must allow students, once the course finished, to be capable of carrying out the synthesis of new catalysts and the development of better, more efficient and sustainable catalytic processes, that become a differential and strategic factor for many companies looking to innovate their production processes and/or aspiring to create new more sustainable, economic and environmentally-respectful products. Thus, the aim of the new master’s degree is to satisfy the demands of an ever increasingly more aware and demanding market in terms of the origin and nature of the products that it consumes.

Research groups

The IQCC is currently made up of SGR research three groups recognised by the Catalan government .

  1. Design and Modelling of Transition Metal Catalysed Reactions (DIMOCAT)
  2. Theoretical chemistry and Modelling and Molecular Engineering (QTMEM)
  3. Bio-Inspired Supramolecular Catalysis (QBIS-CAT)