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Updated: Jun 10, 2026

Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules
Published on: March 22, 2019
An analysis of the NEXAFS spectra of a molecular crystal: alpha-glycine
Craig P Schwartz1, Richard J Saykally, David Prendergast
1Department of Chemistry, University of California, Berkeley, Berkeley, California, USA.
Abstract:
The nitrogen K-edge near edge x-ray absorption fine structure spectrum of alpha-crystalline glycine has been calculated for temperatures ranging from 0 to 450 K. Significant temperature dependent spectral changes are predicted. The calculated room temperature spectrum is in good agreement with the experiment. At high temperatures, molecular motions strongly influence the spectrum, as any unique spectrum from an individual instantaneous configuration does not resemble the experimental result or the average calculated spectrum; complex coupled motions in this prototypical molecular crystal underlie the observed spectral changes.
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