Message From the Director

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.


Computational Materials Modeling (CMM)

Development and application of atomistic simulations based on quantum mechanical and force field methods.

Theory and Computation of Energy Materials (IEK-13)

Theory and Computation of Energy Materials (IEK-13)

Theory of Electrochemical Interfaces & Materials (TIM)

Development of mathematical-physical formalisms for the description of material phenomena on all length scales.

Artificial Materials Intelligence (AMI)

Accelerating the discovery and integration of energy materials by extracting insights from datasets and AI-powered models.

Theory and Computation of Energy Materials (IEK-13)

Theory and Computation of Energy Materials (IEK-13)

Physical Modeling and Diagnostics (PMD)

Physical modeling of materials, components and devices as well as their development, optimization, diagnosis and characterization.

Helmholtz Young Investigator Group

Theory and modeling of electrochemical double-layer for electrocatalysis.

Theory and Computation of Energy Materials (IEK-13)


The transition to sustainable and highly efficient energy conversion and storage technologies, such as fuel cells, electrolysis cells (for water or CO2), and batteries, is a top priority for the global community. The realization of this transition depends on functionally-optimized, environmentally benign, and economically viable materials. By focusing on theory and computational modeling of energy materials, IEK-13 makes essential contributions to the fundamental understanding of electrochemical phenomena, to the development and characterization of tailored material solutions, and to the testing and optimization of future energy technologies. We harness a broad spectrum of methods to accomplish these goals, ranging from quantum mechanical simulations to physical-mathematical continuum modeling. This allows us to describe structure and charge transfer at interfaces and transport processes in multiphase composite materials with the highest possible spatial and temporal resolution, to reveal local reaction conditions and mechanisms, and to establish relations to effective properties and performance at the cell and device level. Our research program provides versatile interfaces for model evaluation through comparison with experiments, knowledge transfer to materials design and development, and testing and analysis of innovative materials, components, and cells under real operating conditions. Complementarily, we are developing a platform for material design using artificial intelligence methods.