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Theoretical Investigation of Surface Reactions of Lactic Acid on MgO Clusters

โœ Scribed by Pandey, Lila B.; Aikens, Christine M.

Book ID
125888216
Publisher
American Chemical Society
Year
2013
Tongue
English
Weight
340 KB
Volume
117
Category
Article
ISSN
1089-5639

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Ab initio and semiempirical calculations have been performed on an ## ลฝ . ลฝ . MgO cluster model in order to study the effects of water coverage on pure MgO 100 16 surfaces. The geometries of various adsorbed water molecules have been optimized and the binding energies, charge transfer, and prefer