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Interaction of Hydrogen with Cerium Oxide Surfaces: a Quantum Mechanical Computational Study

✍ Scribed by Vicario, Gianpaolo; Balducci, Gabriele; Fabris, Stefano; de Gironcoli, Stefano; Baroni, Stefano

Book ID
126785599
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
252 KB
Volume
110
Category
Article
ISSN
0022-3654

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## Abstract __Ab initio__ SCF computations indicate that the formation of an adduct of glyoxal to the guanidinium ion occurs in two steps. The first addition should occur on an NH~2~ group, rather than on NHCH~3~, and the formation of an unsymmetrical adduct IV is competitive and may be even favore