| dc.contributor |
Science and Technology Facilities Council |
|
| dc.contributor |
Johnson Matthey plc |
|
| dc.contributor |
UK Catalysis Hub |
|
| dc.creator |
Parker, Stewart |
|
| dc.creator |
Zachariou, Andrea |
|
| dc.creator |
Hawkins, Alexander |
|
| dc.creator |
Howe, Russell |
|
| dc.creator |
Lennon, David |
|
| dc.creator |
Collier, Paul |
|
| dc.date |
2019-11-29T14:57:38Z |
|
| dc.date |
2019-11-29T14:57:38Z |
|
| dc.date |
2019-11-29 |
|
| dc.date.accessioned |
2022-05-26T11:03:04Z |
|
| dc.date.available |
2022-05-26T11:03:04Z |
|
| dc.identifier |
http://purl.org/net/edata/handle/edata/761 |
|
| dc.identifier |
http://dx.doi.org/10.5286/edata/736 |
|
| dc.identifier.uri |
http://localhost:8080/xmlui/handle/CUHPOERS/204161 |
|
| dc.description |
This dataset contains the information (both experimental and computational) that was the basis of the paper: "The methyl torsion in unsaturated compounds" which was published in ACS Omega (2019).
The dataset consists of a README file ("README_Zachariou_Methyl-torsion_dataset.txt " which has a detailed description of the data and four directories: "A-Experimental_INS_spectra", "B-CASTEP", "C-Gaussian" "D-Calculated_INS_spectra" that hold the data. The contents of "A-Experimental_INS_spectra" were recorded with TOSCA at ISIS (Chilton, UK), those of "B-CASTEP" were generated using the CASTEP computational package (version 17.21.), those of "C-Gaussian" were generated using the Gaussian 09W computational package (version 9.5) and those of "D-Calculated_INS_spectra" were generated using either of the programs ACLIMAX or AbINS (the latter is available within Mantid: https://www.mantidproject.org/Main_Page ). |
|
| dc.description |
EP/R026939/1, EP/R026815/1, EP/R026645/1, EP/R027129/1 and EP/M013219/1 |
|
| dc.language |
en |
|
| dc.relation |
https://doi.org/10.1021/acsomega.9b03351 |
|
| dc.rights |
Creative Commons Attribution 4.0 International |
|
| dc.rights |
https://creativecommons.org/licenses/by/4.0/ |
|
| dc.subject |
Inelastic neutron scattering spectroscopy |
|
| dc.subject |
Methylated aromatic molecules |
|
| dc.subject |
Methylbenzenes |
|
| dc.subject |
Ab initio calculations |
|
| dc.subject |
CASTEP |
|
| dc.subject |
Gaussian |
|
| dc.title |
Dataset for the publication: "The methyl torsion in unsaturated compounds" published in ACS Omega (2019) by Zachariou et al. |
|
| dc.type |
Dataset |
|