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Ab Initio Molecular Dynamics Study of a Monomolecular Water Layer on Octahedral and Tetrahedral Kaolinite Surfaces

โœ Scribed by Tunega, Daniel; Gerzabek, Martin H.; Lischka, Hans


Book ID
118228203
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
449 KB
Volume
108
Category
Article
ISSN
0022-3654

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A Conformational Study on Silacyclohexan
โœ Ingvar Arnason; Gudjon K. Thorarinsson; Eberhard Matern ๐Ÿ“‚ Article ๐Ÿ“… 2000 ๐Ÿ› John Wiley and Sons ๐ŸŒ German โš– 545 KB

The structures and relative energies for the basic conformations of silacyclohexane 1 have been calculated using HF, RI-MP2, RI-DFT and MM3 methods. All methods predict the chair form to be the dominant conformation and all of them predict structures which are in good agreement with experimental dat