Density functional theoretical study of nitrated polycyclic aromatic hydrocarbons

Kefa K. Onchoke, Christopher M. Hadad, Prabir K. Dutta

Research output: Contribution to journalArticlepeer-review

Original languageEnglish
Pages (from-to)37-64
Number of pages28
JournalPolycyclic Aromatic Compounds
Issue number1
StatePublished - Mar 2004
Externally publishedYes

ASJC Scopus Subject Areas

  • Polymers and Plastics
  • Organic Chemistry
  • Materials Chemistry


  • Biological activity
  • Density functional theory
  • Mutagenicity
  • Nitrated polycyclic aromatic hydrocarbons
  • Nitro group orientation

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