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Computational Materials Science

Influence of surface modifications studied by means of molecular simulations

Towards understanding of modern plasma-deposited optical coatings

Proton transport in materials. Development of new inorganic particles functionalized with proton conducting groups.

Topological insulators with topologically protected metallic surface state

By using state-of-the-art multiscale methods ranging from quantum and atomistic simulations over coarse-graining approaches to micro- and macroscopic continuum theory, the applications particularly focus on structural design of complex materials in order to develop novel functional materials and devices in close cooperation with experimental and industrial partners.