[Aspuru-Guzik group list] Raman spectra of benzenethiol

Hi guys, Our colleague from Lincoln Lab, Roshi Aggarwal, has very nice Raman spectra of neat benzenethiol with high frequency resolution and wants to compare them with spectra calculated from TD-DFT. Does anybody wants to do this? The tricky thing is that the spectra aren't in gas phase, so single-molecule calculations wouldn't work. One probably need to do MD and then DFT. That maybe a reasonable paper with an experimentalist. Semion ******************************************** Semion K. Saikin, PhD Department of Chemistry and Chemical Biology Harvard University 12 Oxford Street, Cambridge, MA 02138 email: saykin(a)fas.harvard.edu phone: (619)212-6649 ********************************************