The Network is a pioneer in the use of computational methods to research the properties of solid inorganic materials and molecular materials of technological interest, and of surfaces and nanostructures. We design and optimise catalysts and nanocatalysts for the improvement of industrial processes. We use simulation to evaluate and predict the creation of new materials and nanomaterials, polymers and synthetic materials.
The Network uses and develops bio- and cheminformatics tools for the discovery of new active compounds in drug design using methods of docking, molecular modelling and hybrid methods of quantum and classical mechanics. We simulate processes of enzyme catalysis for the design of new stable enzymes, for applications in biotechnology, biomedicine and industrial processes. We study protein-ligand interaction and enzyme reactions to assist in the design of more efficient enzyme inhibitors.
The Network contributes to research in atmospheric pollution using theoretical chemistry and simulation tools, applied to the dynamics of chemical reactions. We study how to optimise processes of selective adsorption of industrial gases on solid and liquid materials with a view to improving their uptake and reducing global emissions. We study the physiological properties and environmental toxicity of chemical, organic and nanomaterial substances.
The Network offers HPC resources for computing needs and an advisory service to optimise the performance of supercomputers and increase calculation efficiency time. We produce new algorithms to meet specific technical needs such as the prediction of structures, reaction mechanisms and the measurement of content, form and symmetry of objects. We provide solutions for organising and storing large volumes of data (BIG DATA) and implement analytical functions for data prediction.
Dr. Carles Bo, Dr. Feliu Maseras and Dr. Núria Lopez, researchers of the Computational Department at the the Institute of Chemical Research of Catalonia (ICIQ), have recently written a Comment Article analysing the role of computational results database...
El Govern de la Generalitat ha concedit el passat 12 de setembre la Medalla i de la Placa Narcís Monturiol a dinou personalitats i una institució. Aquests guardons, instituïts per la Generalitat l’any 1982, volen distingir les persones i entitats que...
The Institute of Theoretical and Computational Chemistry (IQTCUB) of the University of Barcelona has obtained in June 2018 the accreditation as a María de Maeztu excellence unit , entering the selective SOMMa Alliance program. All distinguished centers...
