The Centre of Excellence in Computational Molecular Science had set itself four interrelated goals. The CoE aimed, firstly, to develop and apply new theoretical and computational methods in molecular science. Secondly, its aim was to predict and identify new molecules and nanoclusters. The third goal was the multiscale modelling of reactions of atoms and small molecules with each other and with surfaces, and its fourth goal was to study the quantum chemistry of extended systems. The CoE consisted of five research groups.
The CoE was headed by Professor Lauri Halonen.