Molecular mechanics and quantum mechanical modeling of hexane soot structure and interactions with pyrene
<p/> <p>Molecular simulations (energy minimizations and molecular dynamics) of an <it>n</it>-hexane soot model developed by Smith and co-workers (M. S. Akhter, A. R. Chughtai and D. M. Smith, <it>Appl. Spectrosc.</it>, 1985, <b>39</b>, 143; ref. 1) wer...
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| Format: | Article |
| Language: | English |
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BMC
2000-09-01
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| Series: | Geochemical Transactions |
| Online Access: | http://dx.doi.org/10.1186/1467-4866-1-41 |