PHYS 48 |
| Recent developments for the prediction of IR, VCD, Raman, and ROA spectra of larger molecules will be presented. These include fully quantum mechanical computations, inclusion of implicit solvation models, and QM/MM methods for the largest systems. Example applications include the interpretation of recent experiments on the structure of polyalanines and on the structure of signalling Rhodopsins. |
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Computational Spectroscopy
1:20 PM-5:20 PM, Sunday, April 6, 2008 Morial Convention Center -- Rm. 342, Oral
Division of Physical Chemistry |