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Force Field Development for Poly(dimethylsilylenemethylene) with the Aid of ab Initio Calculations

โœ Scribed by Raptis, Vasilios E.; Melissas, Vasilios S.


Book ID
127184293
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
265 KB
Volume
110
Category
Article
ISSN
0022-3654

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โœ Liang, Guyan; Chen, Xiannong; Dustman, J. A.; Lewin, Anita H.; Bowen, J. Phillip ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 266 KB ๐Ÿ‘ 2 views

The geometries and vibrational frequencies of 11 training molecules containing the ammonium ion moiety were calculated at the MP2r6-31qG U level of theory. Various torsional energy profiles were also calculated using this basis set. From those ab initio calculations, a molecular mechanics ลฝ . MM3 fo