TY - JOUR
T1 - Density functional theoretical study of nitrated polycyclic aromatic hydrocarbons
AU - Onchoke, Kefa K.
AU - Hadad, Christopher M.
AU - Dutta, Prabir K.
N1 - Funding Information:
Received 4 August 2003; accepted 20 October 2003. The authors acknowledge financial support from the Ohio State Environmental Molecular Science Institute, funded by the National Science Foundation (CHE-0090147, EMSI Program). They also thank the Ohio Supercomputer Center for generous allocations of computer time. Address correspondence to Prabir K. Dutta, Department of Chemistry, The Ohio State University, 100 W. 18th Avenue, Columbus, OH 43210, USA. E-mail: [email protected]
PY - 2004/3
Y1 - 2004/3
KW - Biological activity
KW - Density functional theory
KW - Mutagenicity
KW - Nitrated polycyclic aromatic hydrocarbons
KW - Nitro group orientation
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U2 - 10.1080/10406630490277443
DO - 10.1080/10406630490277443
M3 - Article
AN - SCOPUS:1842839710
SN - 1040-6638
VL - 24
SP - 37
EP - 64
JO - Polycyclic Aromatic Compounds
JF - Polycyclic Aromatic Compounds
IS - 1
ER -