Optimizing Protocols for Carbohydrate NMR Chemical Shift Computations
The spectroscopic analysis of cellulose is experimentally challenging while computationally accessible with recent developments in NMR code. However, prior to using density functional theory to calculate the NMR chemical shifts of cellulose, smaller, sugar-like molecule systems need to be benchmarke...
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| Format: | Others |
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Scholar Commons
2016
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| Online Access: | http://scholarcommons.usf.edu/etd/6273 http://scholarcommons.usf.edu/cgi/viewcontent.cgi?article=7469&context=etd |