TEMM1P. Computer simulations of thermally excited molecules and materials by first principles

Marie Curie

Status: ongoing project
Contract Number:
FP7-PEOPLE-2011-IRSES proposal n° 295172

Computational chemistry has developed to be an indispensible tool to understand molecular structure, molecular properties and chemical reactions. Still, the role of computational chemistry is – at present – rather to be a complementary tool to illustrate experimental results. In the near future we expect this role to change; in several fields computational chemistry will change such
that predictions will be first made on the grounds of computer simulations, before elaborate and
expensive experiments will be made.

The main showstopper in making predictions in silico is that the fundamental quantity to control chemical reactions is the Free energy or the Gibbs energy, and hence temperature effects play a significant, at high temperatures often a dominant, role. Computational methodologies are still much less developed in describing temperature-dependent effects, and this consortium will work on providing those methods and by applying them to state-of-the-art chemical problems in diverse fields, hence disseminating them to a wide audience of chemists, materials scientists and physicists.