Nature

A database of computed Raman spectra of inorganic compounds with accurate hybrid functionals

Raman spectroscopy is widely applied in identifying local structures in materials, but the interpretation of Raman spectra is non-trivial. An accurate computational database of reference spectra ...
Nature

Semi-empirical infrared spectra simulation of pyrene-like molecules insight for simple analysis of functionalization graphene quantum dots

Infrared spectroscopy (IR) is one of the most commonly used spectroscopic techniques to identify specific functional groups of complex materials. Absorbent groups in the infrared region absorb within ...
AZOM

Wiley Launches New Database of Predicted Infrared Spectra

Wiley, one of the world’s largest publishers and a global leader in research and learning, today announced the release of the new Wiley Database of Predicted IR Spectra. The database combines over 60 ...
EurekAlert!

IR-DOSY spectra of a mixture of acetone and dialanine, showing which IR peak belongs to which compound (IMAGE)

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