Ab initio Calculations of Optical Rotation
Coupled cluster (CC) and density functional theory (DFT) are highly regarded as robust quantum chemical methods for accurately predicting a wide variety of properties, such as molecular structures, thermochemical data, vibrational spectra, etc., but there has been little focus on the theoretical pre...
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Virginia Tech
2014
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| Online Access: | http://hdl.handle.net/10919/27214 http://scholar.lib.vt.edu/theses/available/etd-04242006-152120/ |