Abstract of Talk:

     In this talk, how to extract useful information from electronic structure calculations and use it for multi-scale modeling will be discussed. I will present three examples:
    1. Electronic excitation in conjugated molecules and metal chains;
    2. Accurately describe the coverage effects using the first-principles kinetic models.
    3. Design carbene-based materials for CO2 separation.

Time: 7:30pm, 9/19/2012

Place: A303, Main Building,Xingqing Campus