Ionization Potential of Small Molecules Using DFT

By Alejandro Strachan

Materials Engineering, Purdue University, West Lafayette, IN

Published on


Use DFT simulations to explore the ionization potential (energy required to remove an electron) in atoms and small molecules.

Disclaimer: While very powerful, DFT makes well known approximations and the results obtained in this module are approximate. 


David Guzman,

Sam Reeve.

Ale Strachan research group page.

Cite this work

Researchers should cite this work as follows:

  • Alejandro Strachan (2018), "Ionization Potential of Small Molecules Using DFT,"

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