A TD-DFT study of the absorption spectra of mono-nitrated fluoranthenes

Research output: Contribution to journalArticlepeer-review

Original languageEnglish
Pages (from-to)23-34
Number of pages12
JournalComputational and Theoretical Chemistry
StatePublished - Aug 15 2014

ASJC Scopus Subject Areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


  • HOMO-LUMO gaps
  • Molecular electrostatic potential
  • Nitrated fluoranthenes
  • Nitro group orientation
  • Singlet excited states
  • Time-dependent density functional theory

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