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Showing 1 to 1 of 1 for “"DMACRYS"”.
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A computational analysis of the vibrational absorption of molecular solids in the teraherz range
… the spectra, one based on molecular forcefields (DMACRYS), the other on solid state density functional theory (CASTEP). We compare low temperature determinations of several molecular organic crystals to calculated spectra, and attempt to assign calculated modes of vibrations to absorption peaks, …