Data for "Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling"

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". University of Bath. 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)
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Crystalline_1c.vasp
text/plain (59kB)
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Crystalline_1d.vasp
text/plain (13kB)
Creative Commons: Attribution 4.0

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)
Creative Commons: Attribution 4.0

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

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

Creators

Jonathan Skelton
University of Bath

Contributors

Amit Delori
Data Collector

Connor Duffy
Data Collector

Andrea Erxleben
Project Leader

William Jones
Project Leader

University of Bath
Rights Holder

Documentation

Documentation Files

README.rtf
text/rtf (62kB)

Funders

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Applying Long-lived Metastable States with Switchable Functionality via Kinetic Control of Molecular Assembly - a Programme in Functional Materials
EP/K004956/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Materials Chemistry High End Computing Consortium
EP/L000202/1

Pfizer Institute for Pharmaceutical Materials Science

MOLABS (CHARISMAA Initiative)

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 articles

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), pp.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