The objectives of the Alliance group: the bundling of the forces, insights, competencies of the three groups, into one group that exhibits the strongest expertise in theoretical computational modeling research in Flanders and Belgium, as well as internationally in terms of dimension to become. This will further strengthen the position of both universities in this domain. Although the research has a common denominator, the subdisciplines cover a very wide domain of fundamental work around density matrix theory, development of reactivity descriptors, development of power fields and applications ranging from organic and inorganic chemistry, catalysis, polymers, biomolecules to graphene. One group can not bear this, however, the union of these three groups can.