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Ab initio explorative survey of the mechanism catalyzed by mandelate racemase

✍ Scribed by Giuliano Alagona; Caterina Ghio; Peter A. Kollman

Book ID
114142097
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
616 KB
Volume
390
Category
Article
ISSN
0166-1280

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Ab initio molecular orbital study of the
Ab initio molecular orbital study of the mechanism of SO2 oxidation catalyzed by carbon
✍ Frances H. Yang; Ralph T. Yang πŸ“‚ Article πŸ“… 2003 πŸ› Elsevier Science 🌐 English βš– 264 KB

Ab initio molecular orbital calculations were performed on the possible pathways of the carbon-catalyzed oxidation of SO by O / H O to form sulfuric acid. Both zigzag and armchair edge sites of graphite, with and without surface oxide, were 2 2 2 considered as the possible active sites. For the site