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Cooperativity effects in linear formaldehyde oligomers using density functional theory calculations

โœ Scribed by Vinayak Deshmukh, Shyi-Long Lee, Ajay Chaudhari


Book ID
118789953
Publisher
Springer-Verlag
Year
2012
Tongue
English
Weight
195 KB
Volume
18
Category
Article
ISSN
1610-2940

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XPS valence band spectra of 10 polymers (PE, PcI, PPG, PVME, PVA, PVMK, PAA, PMA, PMMA, and PGMA) were measured and simulated with the DMol ab initio molecular orbital program. We performed the calculations with model compounds such as trimers, pentamers, or hexamers of the polymers. The theoretical