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

Repository URI

https://www.repository.cam.ac.uk/handle/1810/293746

Repository DOI

https://doi.org/10.17863/CAM.11545
Thumbnail Image

Files

CASTEP_files.zip (15.6 MB)

Type

Dataset

Change log

Authors

Arhangelskis, Mihails  ORCID logo  https://orcid.org/0000-0003-1150-3108

Description

Input and output files of CASTEP calculations

Version

Software / Usage instructions

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

Publisher

Rights and licensing

Attribution 4.0 International (CC BY 4.0)
Except where otherwised noted, this item's license is described as Attribution 4.0 International (CC BY 4.0)
Sponsorship
The Royal Society (nf100747)
EPSRC (1127438)

Relationships

Supplements:
https://doi.org/10.1021/acs.jpca.8b03481

Collections

Research Data - Chemistry