The Institute of Theoretical and Computational Chemistry of the Universitat de Barcelona (IQTCUB) was created by the university Government Board on 27th November 2007 involving professors and researchers of different departments of the Faculties of Chemistry and Physics of the Universitat de Barcelona. Nowadays, also some groups of the Faculty of Pharmacy belong to the Institute.
The common theme of the research projects conducted at the Institute is the use of methods that are rooted in quantum chemistry, recently it is also open to experimental groups of our Departments with deep collaborations with those focusing on computational chemistry. This should help to increase the multidisciplinary character of our research. Although traditionally the research at IQTCUB is mainly focused on chemistry, it is different from one would expect of a traditional chemist. Indeed, the common tools employed by the researchers at IQTCUB do not belong to a typical laboratory, but to a virtual computational “laboratory”. This “laboratory” is usually a gateway to our computational resources or to the supercomputing centers with even larger computacional facilities.
The main goal of theoretical and computational chemistry is to achieve a detailed understanding of chemical and physical processes in order to assist in the interpretation of experimental results and to make predictions that should lead to new experiments. In so doing, this discipline can provide new concepts that can pave the way to the rational design of new materials with tailored physical properties and their application in electronic and magnetic devices, to the discovery of new drugs and to understand biochemical processes, to new reactions that furnish products to an improvement of chemical processes to make them more efficient and more environmentally friendly and to propose new sustainable sources of energy, thereby tackling challenges that our society is currently facing. Furthermore, we need to integrate in our research new tools as machine learning (artificial intelligence), virtual reality and new computer facilities (exascale and quantum computing).
Dr. Eliseo Ruiz Sabin IQTCUB Director
See IQTCUB’s direction team section for more information.