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Methane activation by hole sites on AlN: A molecular orbital study

โœ Scribed by Mohamed K. Awad; Alfred B. Anderson


Book ID
118362656
Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
587 KB
Volume
218
Category
Article
ISSN
0039-6028

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๐Ÿ“œ SIMILAR VOLUMES


Ab initio molecular orbital studies on t
โœ Ria Broer; P.Th. van Duijnen; W.C. Nieuwpoort ๐Ÿ“‚ Article ๐Ÿ“… 1976 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 380 KB

Ab initio molecular orbital calcuiations using a contracted basis of gaussian orbitals on the system methanethiol/imidazole are reported. For the hydrogen bond S---H---N in this system, which was chosen as a mode1 for the active site of papain, a double-well potential was found at a S-N separation o