On January 2024 the Computational Inorganic Chemistry group has been recognized as an independent research unit within the Inorganic Chemistry section of the Universitat de Barcelona.

This group brings together three researchers (Jesús Jover, Gabriel Aullón and Ramón Bosque) from different groups of the Inorganic Chemistry section to perform computational studies related to inorganic and organometallic systems, bioinorganic chemistry, homogeneous catalysis and chemical bonding analysis by combining theoretical chemistry tools, chemical databases and machine learning techniques.