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The Institute of Theoretical and Computational Chemistry of the Universitat de Barcelona (IQTCUB) was created by the university Government Board on 27th November 2007, and involves professors and researchers of differents departments of the Faculties of Chemistry and Physics of the Universitat de Barcelona.
The common theme of the research projects conducted at the Institute is the use of methods that are rooted in quantum chemistry and/or solid-state physics, together with methods stemming from computational chemistry or physics. Although research at IQTCUB is mainly focused on chemistry, it is different from one would expect of a traditional chemist. Indeed, the 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 a supercomputing center with hundreds or thousands of processors.
The main objective of theoretical and computational chemistry is to achieve a detailed understanding of chemical 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 properties, to the discovery of new drugs, to new reactions that furnish important products with better efficiency and selectivity, 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.


Prof. Francesc Illas
IQTCUB Director

See IQTCUB's direction team section for more information.  

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