A leading European scientific software company (SCM), a research group of a private university (JacobsUni) and an associated research group with long-term history in collaborating with the industry partner (VU Amsterdam), want to collaborate in the development of advanced methods for first principles atomistic computer simulations and their application on environmentally important topics of nanotechnology and biophysics. Three ESR will develop methods allowing efficient first-principles molecular dynamics studies of the ground state, of thermally excited as well as of photo-excited states, and extended simulations using hybrid methods combining quantum mechanics with classical mechanics. The methods will be used for two applications in the fields of nanotechnology and biophysics, namely to study the high-temperature formation, solubility of mixed metal oxide heteroparticles that are interesting materials for the photoelectrolytic water splitting, the dynamics of the photo-excited states in these systems, and to investigate the signal transduction in light-sensitive proteins. The fellows will be trained in technical, industry, academic and transferable skills, all of them necessary for this intersectoral and supra-disciplinary project. PROPAGATE will be supported by an ongoing MC-IAPP scheme between JacobsUni and SCM and by a starting MC-IRSES project coordinated by JacobsUni.