Burnett, AD orcid.org/0000-0003-2175-1893 and Kendrick, J (2022) Understanding The THz Spectrum Of L-cysteine. In: Proceedings of the 2022 47th International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THz). 2022 47th International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THz), 28 Aug - 02 Sep 2022, Delft, Netherlands. IEEE ISBN 978-1-7281-9428-8
Abstract
In this article we look at understanding the THz spectra of L-cysteine. L-cysteine exhibits a high degree of polymorphism with Form I being the most stable. This polymorph however shows disorder above 30 K via rotation around the C-C-S-H torsion angle. We aim to understand how this disorder influences the THz spectrum using a combination of static DFT phonon calculation of a number of different supercells along with molecular dynamics simulations of appropriate structures.
Metadata
Item Type: | Proceedings Paper |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2022 IEEE. Personal use of this material is permitted. Permission from IEEE must be obtained for all other uses, in any current or future media, including reprinting/republishing this material for advertising or promotional purposes, creating new collective works, for resale or redistribution to servers or lists, or reuse of any copyrighted component of this work in other works. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Physical Chemistry (Leeds) |
Funding Information: | Funder Grant number EPSRC (Engineering and Physical Sciences Research Council) EP/P007449/1 |
Depositing User: | Symplectic Publications |
Date Deposited: | 25 May 2022 15:39 |
Last Modified: | 08 Aug 2023 01:23 |
Status: | Published |
Publisher: | IEEE |
Identification Number: | 10.1109/IRMMW-THz50927.2022.9896024 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:187253 |