Our research focuses on addressing the fundamental properties and prospective application of novel materials by means of computer simulations, in particular using first-principles methodologies. The scope of materials covered by our research currently includes graphene and other two-dimensional materials, a broad class of materials hosting topological electronic phases, spin systems and skyrmion materials. Our recent efforts directed towards materials discovery by means of high-throughput computational screening resulted in prediction of several novel topological insulators and semimetals that received full experimental confirmation.