Research in Theoretic Atomic-scale Physicsis all about bridging the gap between the basic, atomic description of various materials and their practical applications. Through the help of computer-simulations based on the basic laws of physics the ultimate end goal is - atom by atom - to design materials for specific applications. This would be a major breakthrough in our ability to design new functional materials.

Specific research projects within this area are: nano-plasticity in metals; mechanical and electrical properties of nano-contacts; electrode properties in fuel cells; metal hydrids and metalamins for the storage of hydrogen; metal alloys; enzyme catalysis and heterogeneous catalysists.

An important part of the theoretical research within atomic-scale materials physics is the design of new quantum-mechanical methods of calculation - involving new ways of describing the electronic structure and interaction of nano-structures and including bio molecules and the development of a whole new field: materials informatics. This branch of research includes the design of scanning probe methods, of parallel screening and in situ methods of heterogeneous catalysis.

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