Data for "Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling"
Raw data to accompany the publication "Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling".
Cite this dataset as:
Skelton, J.,
2015.
Data for "Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling".
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-00137.
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Data
Crystalline_1a.vasp
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Crystalline_1b.vasp
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Crystalline_1c.vasp
text/plain (59kB)
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Crystalline_1d.vasp
text/plain (13kB)
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GasPhase_Adduct_1a.vasp
text/plain (6kB)
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GasPhase_Adduct_1b.vasp
text/plain (7kB)
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GasPhase_Adduct_1c.vasp
text/plain (7kB)
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GasPhase_Adduct_1d.vasp
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GasPhase_Coformer_a.vasp
text/plain (2kB)
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GasPhase_Coformer_b.vasp
text/plain (2kB)
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GasPhase_Coformer_c.vasp
text/plain (3kB)
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GasPhase_Coformer_d.vasp
text/plain (1kB)
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GasPhase_Coformer_d2.vasp
text/plain (2kB)
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GasPhase_Lawsone.vasp
text/plain (2kB)
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Creators
Jonathan Skelton
University of Bath
Contributors
Anuradha Pallipurath
Data Collector
University of Bath
Amit Delori
Data Collector
University of Cambridge
Connor Duffy
Data Collector
National University of Ireland, Galway
Andrea Erxleben
Project Leader
National University of Ireland, Galway
William Jones
Project Leader
University of Cambridge
University of Bath
Rights Holder
Documentation
Methodology link:
Pallipurath, A., Skelton, J. M., Delori, A., Duffy, C., Erxleben, A., and Jones, W., 2015. Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling. CrystEngComm, 17(40), 7684-7692. Available from: https://doi.org/10.1039/c5ce01644d.
Documentation Files
README.rtf
text/rtf (62kB)
Funders
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly - a Programme in Functional Materials
EP/K004956/1
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
Materials Chemistry High End Computing Consortium
EP/L000202/1
Pfizer Institute for Pharmaceutical Materials Science
Seventh Framework Programme
https://doi.org/10.13039/100011102
CHARISMA - Cultural heritage Advanced Research Infrastructures: Synergy for a Multidisciplinary Approach to Conservation/Restoration
228330
Science Foundation Ireland
https://doi.org/10.13039/501100001602
SRC SSPS: Solid State Pharmaceuticals Cluster (SSPC)
07/SRC/B1158
Publication details
Publication date: 2015
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-00137
URL for this record: https://researchdata.bath.ac.uk/id/eprint/137
Related papers and books
Pallipurath, A., Skelton, J. M., Delori, A., Duffy, C., Erxleben, A., and Jones, W., 2015. Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling. CrystEngComm, 17(40), 7684-7692. Available from: https://doi.org/10.1039/c5ce01644d.
Contact information
Please contact the Research Data Service in the first instance for all matters concerning this item.
Contact person: Jonathan Skelton
Faculty of Science
Chemistry
