Burnett, A.D. orcid.org/0000-0003-2175-1893 and Kendrick, J. (2026) The Development of the Python Package PDielec Over the Past 10 Years. In: 2025 50th International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz). 2025 50th International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz), 17-22 Aug 2025, Helsinki, Finland. . Institute of Electrical and Electronics Engineers (IEEE). ISBN: 979-8-3503-7883-2. ISSN: 2162-2027. EISSN: 2162-2035.
Abstract
PDielec is a python package, originally developed as a tool to easily compare calculated infrared and terahertz spectra of powdered, crystalline materials calculated using various density functional theory based packages. This has been continually extended over the past decade with its focus to improve the comparison between calculated and measured spectra.
Metadata
| Item Type: | Proceedings Paper |
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| Authors/Creators: |
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| Copyright, Publisher and Additional Information: | This is an author produced version of a conference paper accepted for publication in International Conference on Infrared and Millimeter Waves made available via the University of Leeds Research Outputs Policy under the terms of the Creative Commons Attribution License (CC-BY), which permits unrestricted use, distribution and reproduction in any medium, provided the original work is properly cited. |
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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) |
| Funding Information: | Funder Grant number EPSRC Accounts Payable EP/P007449/1 |
| Date Deposited: | 10 Jul 2026 15:22 |
| Last Modified: | 10 Jul 2026 15:22 |
| Status: | Published |
| Publisher: | Institute of Electrical and Electronics Engineers (IEEE) |
| Identification Number: | 10.1109/IRMMW-THz61557.2025.11319729 |
| Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:242402 |
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