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".

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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
text/plain (13kB)
Creative Commons: Attribution 4.0

Crystalline_1b.vasp
text/plain (13kB)
Creative Commons: Attribution 4.0

Crystalline_1c.vasp
text/plain (59kB)
Creative Commons: Attribution 4.0

Crystalline_1d.vasp
text/plain (13kB)
Creative Commons: Attribution 4.0

GasPhase_Adduct_1a.vasp
text/plain (6kB)
Creative Commons: Attribution 4.0

GasPhase_Adduct_1b.vasp
text/plain (7kB)
Creative Commons: Attribution 4.0

GasPhase_Adduct_1c.vasp
text/plain (7kB)
Creative Commons: Attribution 4.0

GasPhase_Adduct_1d.vasp
text/plain (7kB)
Creative Commons: Attribution 4.0

GasPhase_Coformer_a.vasp
text/plain (2kB)
Creative Commons: Attribution 4.0

GasPhase_Coformer_b.vasp
text/plain (2kB)
Creative Commons: Attribution 4.0

GasPhase_Coformer_c.vasp
text/plain (3kB)
Creative Commons: Attribution 4.0

GasPhase_Coformer_d.vasp
text/plain (1kB)
Creative Commons: Attribution 4.0

GasPhase_Coformer_d2.vasp
text/plain (2kB)
Creative Commons: Attribution 4.0

GasPhase_Lawsone.vasp
text/plain (2kB)
Creative Commons: Attribution 4.0

Creators

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

Departments:

Faculty of Science
Chemistry