From the stone age to the silicon age, the eras of human civilisation have been marked by the discovery of new materials and new applications for those already known. The energy, environmental and climate emergencies present new challenges and lay the ground for a paradigm shift: nowadays the discovery of natural materials and their extraction is no longer enough.  Designing artificial materials with specific properties suitable for certain applications and defining innovative processes to create them is increasingly important. The digital revolution is the force behind this change. Computers that can process billions of bytes’ worth of information per second make it possible to solve fundamental equations which determine the properties of different materials in realistic conditions of use, and these computers are also capable of training artificial intelligence to predict their complex behaviour. 

The Materials & Molecular Sciences Spoke aims to enhance Italian leadership in the development, implementation, and distribution of scientific high-performance software for the multi-scale simulation of complex materials and molecular systems; it will also be targeted to optimising and broadening the application spectrum of these software systems, to tackle the scientific, technological, and social challenges of our country. Furthermore, Spoke 7 will activate and facilitate access to massive computation resources by public and private subjects, for applications of new materials to emerging technologies, and will direct efforts of molecular and materials scientific research towards strategic applications identified by the PNRR.