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Electronic structure and optical properties of isolated and TiO2-grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD-DFT.

Syrine DaoudiAbderrahmane SemmeqMichael BadawiXavier AssfeldYoussef ArfaouiMariachiara Pastore
Published in: J. Comput. Chem. (2019)
Keyphrases
  • test cases
  • optical properties
  • test data
  • test case selection
  • test suite
  • test case generation
  • test generation
  • software testing
  • regression testing
  • water treatment
  • test suite reduction