The modern theory of materials, based on the quantum theory of solids and powerful computational methods, makes it possible to apply the theoretical concepts to realistic situations. This allows researchers to explain experimental findings in great detail, as well as to make predictions about possible new structures and materials with interesting behavior. Our group explores these possibilities for applications to important scientific questions, like the microscopic origin of complex phenomena in materials, for example, the brittle-to-ductile transition in solids. We are also interested in using these theoretical tools to address societal needs, such as the development of novel materials for efficient solar energy conversion or for better energy storage devices, as well as problems related to biomolecules, like DNA, and their interaction with materials such as carbon nanotubes and graphene. All these research topics can lead to better understanding of fundamental issues in the behavior of materials, or to solutions for practical problems in energy and biomedical applications.