## Abstract The distinct molecular regions of a set of 28 polycyclic aromatic hydrocarbons (PAHs) showing varying degrees of carcinogenic activity (CA) have been analyzed on the basis of their calculated molecular electrostatic potential (MESP) at B3LYP/6โ31+G(d,p) level of theory. The MESP, being
Density Functional Study of Methyl Chemisorption on Polycyclic Aromatic Hydrocarbons
โ Scribed by Barbara V. Unterreiner; Yannick Carissan; Wim Klopper
- Publisher
- John Wiley and Sons
- Year
- 2006
- Tongue
- English
- Weight
- 239 KB
- Volume
- 7
- Category
- Article
- ISSN
- 1439-4235
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