Project abstract for group kingra

Molecular Electronic Excited States and Their Applications

The group's current research at MSI is ongoing in two areas:  

  • Developing improved models for the identification of promising donor polymers in organic-based photovoltaic cells. This work extends beyond the "Scharber model” by incorporating information about the relevant electronic excited states. A central question is what properties of a molecule, computable by quantum chemistry, indicate the likelihood of it being useful in photovoltaic cells? 
  • Developing new methods to perform computations on large suites of molecules, collecting data in machine-readable XML files. The XML files are stored in a database and mined using tools such as Xquery and Python. The goal is to find “needles in the haystack” or to note trends buried in large datasets. For photoactive compounds, calculations will focus on electronic excited states.  

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