Theoretical atomic scale design


Organisation profile

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.

Link to CAMDs site


Contact information

Kgs. Lyngby
  • Phone: +45 4525 3344
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