Towler, CNA, Kendrick, J and Burnett, AD orcid.org/0000-0003-2175-1893 (2021) Understanding the Effect of Dispersion Corrections on the Calculated Spectra of α-Lactose Monohydrate. In: 2020 45th International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz). 2020 45th International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THz), 08-13 Nov 2020, Buffalo, NY, USA. IEEE , pp. 585-586. ISBN 9781728166209
Abstract
THz spectra were recorded for a polycrystalline α-lactose monohydrate sample at 4 K. Solid-state DFT was then used to aid the interpretation of the spectrum. In particular, we investigate how the inclusion of a number of empirical dispersion corrections to the DFT calculations influences the correlation between calculation and experiment.
Metadata
Item Type: | Proceedings Paper |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2020 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. |
Keywords: | Correlation, Discrete Fourier transforms, Dispersion |
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: | 22 Apr 2021 07:27 |
Last Modified: | 25 Jun 2023 22:38 |
Status: | Published |
Publisher: | IEEE |
Identification Number: | 10.1109/irmmw-thz46771.2020.9370997 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:173226 |