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About usFaculty of Science and EngineeringResearchFSE research themesAdvanced MaterialsResearch Topics

Computational modeling - molecules, systems and mechanics

The Advanced Materials program hosts the Computational Design Center (CDC), bundling expertise on a wide range of computational modeling techniques to simulate advanced materials all the way from individual molecules to systems and continuum behavior. The CDC is world leading in the development of computational methods, in particular development of the coarse-grained Martini force field and multiscale bridging techniques, and the modeling of multi-pulse ultrafast infrared and visible spectroscopies, used to unravel charge and excitation energy dyamics in complex molecular systems, through mixed quantum/classical methods. The CDC also has a strong track record on contributing to fundamental understanding of material properties, most notably in the fields of biomembranes, network filaments, and energy transport. Furthermore, the modeling work in the research program is closely integrated with the experimental work on advanced material design. Breakthrough examples include work on organic photovoltaics, artificial light harvesting nanotubes, and nuclear pore complexes. This line of research will get further impetus from the planned large-scale program on exascale technology, ERCET.

Last modified:31 January 2017 10.50 p.m.