The PhD project is aimed to study the frictional properties of (novel) materials, with particular regard to Transition Metal Dichalcogenides (TMD)-based solid lubricants. Dynamical simulations of systems under sliding conditions will be performed in order to understand the contribution of structural and chemical features to the overall tribological performance of the material. Strong collaborations with the experimental branches of the network are expected; mutual feedbacks will expedite the ultimate goal designing next-generation TMD-based lubricants.