Research data supporting "Time-Dependent Density-Functional Theory for Modelling Solid-State Fluorescence Emission of Organic Multicomponent Crystals"

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Authors
  Arhangelskis, Mihails
Jochym, DB
Bernasconi, L
Friscic, T
  Morris, Andrew
  Jones, Bill
Publication Date
2019-06-20
Type
Dataset
Metadata
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Citation
Arhangelskis, M., Jochym, D., Bernasconi, L., Friscic, T., Morris, A., & Jones, B. (2019). Research data supporting "Time-Dependent Density-Functional Theory for Modelling Solid-State Fluorescence Emission of Organic Multicomponent Crystals" [Dataset]. https://doi.org/10.17863/CAM.11545
Description
Input and output files of CASTEP calculations
Format
The .cell, .param and .castep files can be read using any text editor. The *.cif files can be opened using a variety of codes for crystal structure visualisation, e. g. freeware version of Mercury by CCDC: https://www.ccdc.cam.ac.uk/support-and-resources/Downloads/
Keywords
fluorescence, TD-DFT, cocrystals, plane waves, First principles spectroscopy
Relationships
Publication Reference: https://doi.org/10.1021/acs.jpca.8b03481
Sponsorship
Royal Society (nf100747)
EPSRC (1127438)
Identifiers
This record's DOI: https://doi.org/10.17863/CAM.11545

Rights
Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International, Attribution 4.0 International
Licence URL: http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/

Attribution 4.0 International
Except where otherwise noted, this item's licence is described as Attribution 4.0 International