Theoretical simulation of the infrared signature of mechanically stressed polymer solids
Beilstein J. Org. Chem. 2017, 13, 1710–1716. https://doi.org/10.3762/bjoc.13.165
Supporting Information
The Supporting information comprises a short description of steps taken to validate the accuracy of the methods used, the elongation of the respective model structures, animations of the vibrational modes in the fingerprint region, calculated infrared spectra and convoluted spectra over the entire frequency range. Additionally, the atomic coordinates calculated for the model molecules without external force are given.
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References
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Presentation Graphic
Picture with graphical abstract, title and authors for social media postings and presentations.
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