The rapid development of Science has tremendously increased our factual knowledge. There is an absolute need for guiding principles that explain what is observed and steer what is going to be discovered, which can only be provided by Theoretical and Computational sciences. In the words of the Nobel Committee, when the Nobel Prize in Chemistry was awarded to Pople and Kohn in 1998, “Quantum chemistry is today used within all branches of chemistry and molecular physics [and] affords deeper understanding of molecular processes that cannot be obtained from experiments alone."
Not surprisingly, computational chemistry and theoretical modelling, have nowadays become mandatory tools in the experimental sciences, in particular in chemistry, physics, material science and biochemistry or biological chemistry. The rapid expansion of this area of research was clearly seen by the American Chemical Society, which a few years ago launched the Journal of Chemical Theory and Computation. In a short period of time, this journal reached a remarkable impact factor (nowadays near 5.0), complementing other previous specialized journals (Theor. Chem. Acc., Int. J. Quantum Chemistry, Comput. Theor. Chem. as well as other journals in which theoretical chemistry is an important issue, such as J. Chem. Phys, Chem. Phys. Lett., J. Phys. Chem. A to cite the most relevant). Europe's (public and private) large efforts in the development of research facilities in the aforementioned fields are also significant, with the creation of a High Performance Computing (HPC) network and the expansion of CECAM (Centre Europeen de Calcul Atomique et Moleculaire). These efforts have underpinned the emergence of research groups that are leaders in the field. Maintaining such leadership requires the training of new experts who can cope with the urgent needs for conceptual analysis and numerical simulation.
The Joint Doctorate Program (JDP) in Theoretical Chemistry and Computational Modelling (TCCM) aims at preparing research leaders in the use and development of computational technologies in molecular sciences, and/or material science, able to work in fundamental areas of Chemistry, Physics, Material Science, Nanoscience, and Biological Chemistry, as well as in innovative pharmaceutical, petrochemical, computer and new-materials industries; experts in the use of High Performance Computing (HPC) and High Throughput Computing (HTC) facilities; and with the competences demanded by the non-academic partners involved in this project, as eventual future employers of the successful doctoral candidates.