Linear Response Properties Required to Simulate Vibrational Spectra of Biomolecules in Various Media: (R)-Phenyloxirane (A Comparative Theoretical and Spectroscopic Vibrational Study)

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Linear Response Properties Required to Simulate Vibrational Spectra of Biomolecules in Various Media: (R)-Phenyloxirane (A Comparative Theoretical and Spectroscopic Vibrational Study)

We here present a combined VA, VCD, Raman and ROA vibrational study of phenyloxirane. We have simulated the vibrational absorption (VA), also called IR, vibrational circular dichroism (VCD), Raman scattering and Raman optical activity (ROA) intensities utilizing the density functional theory (DFT) B...

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Bibliographic Details
Main Authors:	Jalkanen, Karl, Jurgensen, V., Degtyarenko, I.
Format:	Journal Article
Published:	Elsevier Inc 2005
Online Access:	http://hdl.handle.net/20.500.11937/17304

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