Browsing by Subject "DFT calculations"

Now showing items 1-2 of 2

    • Charge Transport through Organized Organic Assemblies in Confined Geometries 
      Schuckman, Amanda Eileen (2012-07-16)
      Organic molecules such as porphyrins and alkanethiols are currently being investigated for applications such as sensors, light-emitting diodes and single electron transistors. Porphyrins are stable, highly conjugated ...
    • Mg-Based Nano-layered Thin Films for Hydrogen Storage 
      Junkaew, Anchalee (2013-11-26)
      Magnesium (Mg) based materials are now some of the most promising materials for hydrogen storage due to their light weight and high hydrogen capacity. Their most significant limitation, however, is the high de-hydrogenation ...