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Welcome to the Materials Theory and Modeling Group

Dr. Lan Li’s research group develop and apply computer-based theoretical methodologies to capture structure-property-performance relationships and design materials with optimum properties and desired behavior. Current research encompasses of:

  • Materials-by-design for thermoelectrics, carbon capture and storage.
  • DNA network arrays for solar energy harvesting and quantum computing applications.
  • Magnetism, transport and quantum phenomena in nanoscaled materials.
  • Infrastructure development for computational modeling research
  • Multiscale modeling techniques, e.g. hybrid quantum mechanics/molecular mechanics, finite element method coupled with first-principles quantum simulation.


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