Our research at IEK-13 combines theoretical physics, computer simulations and physical modeling to study how energy materials form, function, fade and fail. Our goal: to expedite the transition of the energy system. To advance this agenda, we employ theory and computation to close gaps in understanding structural and mechanistic phenomena in materials, discover or develop physical relations between structure and properties of complex multifunctional components, decipher multiparametric and scale-crossing correlations between materials properties and metrics of performance or lifetime, and enable the model-based diagnosis and optimization of electrochemical devices. Furthermore, we orchestrate modeling and data analytics with artificial intelligence to accelerate the materials workflow from discovery to integration and advance modern lab concepts.