We present the science and technology roadmap for graphene, related two-dimensional crystals, and hybrid systems, targeting an evolution in technology, that might lead to impacts and benefits reaching into most areas of society. This roadmap was developed within the framework of the European Graphene Flagship and outlines the main targets and research areas as best understood at the start of this ambitious project. We provide an overview of the key aspects of graphene and related materials (GRMs), ranging from fundamental research challenges to a variety of applications in a large number of sectors, highlighting the steps necessary to take GRMs from a state of raw potential to a point where they might revolutionize multiple industries. We also define an extensive list of acronyms in an effort to standardize the nomenclature in this emerging field.

The structures and spectromagnetic properties of some model nitroxides were studied by a self-consistent hybrid of Hartree−Fock and density functional methods (B3LYP) obtaining results close to experimental data. From the computed structures, together with the available experimental data, new parameters for the NO moiety have been derived for two of the most commonly used force fields, namely, the MM+ and the universal force field. This provides the background for computations of reliable structures and spectromagnetic observables of large nitroxide systems. As examples of applications we report the following:  (a) the structure of 2,2,5,5-tetramethyl-3-hydroxypyrrolidine-1-oxyl radical (PROXYL) optimized in the gas phase and in the crystalline solid; (b) the calculation of the magnetic exchange coupling constant of the large organic biradical 1,4-bis(4‘,4‘-dimethyloxazolidine-N-oxyl)cyclohexane (OXYL) using geometries optimized by the new force field; (c) solvent effects on the hyperfine properties of representative nitroxides computed by a discrete-continuum model using structural parameters optimized by the new force field for the solute and for its first solvation shell. Geometry optimizations with the new force fields always give structures in good agreement with the experiment both in vacuo and in condensed phases (solution and crystalline solid). Using these structures, remarkably accurate spectromagnetic observables are obtained by the combined use of the B3LYP method and of the polarizable continuum model for the description of bulk solvent effects.

This paper introduces a systematic procedure to obtain well-relaxed atomistic melt structures from mesocale models of vinyl polymers based on sequences of diads. Following the methodology introduced by Milano and Müller-Plathe [J. Phys. Chem. B. 2005, 109, 18609], coarse-grain models consisting of sequences of superatoms of two different types meso and racemo have been used to relax mesocale melts of atactic and syndiotactic polystyrene. The proposed method, based on a fully geometrical approach, does not involve expensive potential energy and force evaluations and allows a very fast and efficient reconstruction of the atomistic detail. The method, successfully tested against experimental data, allows us to obtain all atom models of both stereoregular and stereoirregular polymers and opens the possibility of relaxing large molecular weight melts of vinyl chains.