Session

DescriptionSince the pivotal work of Geim and Novoselov highlighting the outstanding properties of graphene nanosheets, there has been increasing excitement for structurally confined two-dimensional (2D) materials. These systems have been proven to possess distinctive physical characteristics, compared to the parental 3D analogues, making them very appealing for many technological applications. Still, the symmetry breaking associated with the confinement of the material in two dimensions results in 1) an immense structural and compositional flexibility, whose smart and rational exploration represents an important challenge; 2) the downfall of conventional theoretical models for the description of their properties and in the need for advanced approaches. Computer simulations can have a unique impact in facing these and many other challenges, thanks to the continuous efforts in translating advanced physical models into effective computer codes, together with the availability of cutting-edge computing resources. This minisymposium will focus on the use of computational tools for scientific studies related to the structures and properties of 2D materials. These include the use of artificial intelligence and high-throughput strategies for their discovery or design and large-scale parallel computing for cutting edge, atomistic simulations.