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Questions related from Dimitris K. Zaouris
I tried to calculate an NMR spectrum of an optimized geometry using DFT/b3lyp. I only used the keyword NMR. I did get the chemical shifts but there was no information about the intensity of each...
25 June 2014 5,089 5 View
How can one sketch the vibrational normal modes of a molecule based on the molecular symmetry? And moreover how can one predict their wavenumber?
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Can anyone suggest the best way to characterise a self-assembled monolayer (SAM), grown on a gold surface?
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