Materials & Modelling Research is focused on the theory of condensed matter, and in particular the development and application of advanced theoretical and modelling techniques suitable for the study of complex materials and molecular systems and processes. Applications range from materials science, nanotechnology, biology, and magnetism with techniques ranging from the quantum to the mesoscopic level. --- Generally applicable, ab initio theories (i.e. approaches that do not rely on empirical models) to solve electronic structure of materials constitute the primary basis for understanding them at their most fundamental level. We apply ab initio modelling techniques to a range of topics, from nanoparticles and self-organized nanostructures, to defects in solids, surfaces, scanning probe imaging, biomolecules and biomaterials, self-assembly, electron and thermal transport in graphene and other semiconductors, solar cells, and spintronic and magnetic materials. Besides adopting existing approaches to study materials properties (particularly density-functional theory, or DFT) research in the TSCM group includes the evolution of next-generation techniques that address the electronic structure of materials. The latter include the GW approximation and linear-response techniques for study of phonons, the electron phonon interaction, first principles theory of magnetic response and techniques capable of studying extended systems. Thanks to its simplicity and relatively low computational cost, DFT is a very successful technique for describing structural and electronic properties of systems of physical, chemical, materials science and biological interest, and is used by the group for large-scale calculations. The GW approximation is suitable for correlated systems, or when high accuracy is needed. --- The group also has expertise in bridge length and time scales, that enable the study of properties at the mesoscopic scale, not accessible to ab initio techniques, and properties of classical and quantum open systems using methods of non-equilibrium statistical mechanics. Researchers are involved in the development of methods for and application of atomistic and coarse-grain classical simulation approaches (molecular dynamics and Monte Carlo). Members of the group use classical simulations to study the properties of important materials in a wide range of fields including biological physics, pharmaceutical sciences, self-assembly, and nanotechnology. In addition to applying current techniques, the group also strives to continually develop state-of-the-art algorithms that will allow them to continue to study more challenging problems. Recently, these developments include advanced sampling techniques and novel thermostats for non-equilibrium molecular dynamics.