Calculating the frequencies and intensities of strongly anharmonic modes of adsorbates on surfaces: a low-cost but accurate computational approach (dataset)

Jose Antonio Garrido Torres (Creator)
Jan Philipp Goetze (Creator)
Federico Grillo (Creator)
Neville V Richardson (Creator)
Herbert Fruchtl (Creator)
Christopher Andrew Hooley (Creator)
Renald Schaub (Creator)

Dataset

Date made available	2019
Publisher	University of St Andrews

Contact

[email protected]

DOI
10.17630/4287c913-fbd6-4412-891f-9f2cf644c4c1

Access Dataset

Benzene_2R3x4_CO_optPBE.zip
File: multipart/x-zip, 396 MB
Type: Dataset
Licence: CC BY
Benzene_2R3x4_CO_PBE.zip
File: multipart/x-zip, 161 MB
Type: Dataset
Licence: CC BY
EthylRh111_optPBE.zip
File: multipart/x-zip, 106 MB
Type: Dataset
Licence: CC BY
EthylRh111_PBE.zip
File: multipart/x-zip, 203 MB
Type: Dataset
Licence: CC BY
TPA_from_Kennedy_4x4.zip
File: multipart/x-zip, 1.82 GB
Type: Dataset
Licence: CC BY
TPA_PBE.zip
File: multipart/x-zip, 916 MB
Type: Dataset
Licence: CC BY
HREELS_Data.zip
File: multipart/x-zip, 5.42 KB
Type: Dataset
Licence: CC BY
TPA_optPBE.zip
File: multipart/x-zip, 166 MB
Type: Dataset
Licence: CC BY

1 Finished

SFC SRDG Centre SCISS: INTERDISCIPLINARY SCOTTISH CENTRE FOR SURFACE SPECTROSCOPY
Baumberger, F. (PI), Mackenzie, A. (CoI), Richardson, N. V. (CoI) & Schaub, R. (CoI)
Scottish Funding Council
1/06/07 → 31/05/11
Project: Standard

1 Article

Calculating the frequencies and intensities of strongly anharmonic modes of adsorbates on surfaces: a low-cost but accurate computational approach
Garrido Torres, J. A., Goetze, J. P., Grillo, F., Richardson, N. V., Früchtl, H. A., Hooley, C. A. & Schaub, R., 25 Jul 2019, In: Physical Review. B, Condensed matter and materials physics. 100, 3, 035433.
Research output: Contribution to journal › Article › peer-review

Open Access
File
1 Citation (Scopus)

13 Downloads (Pure)

Calculating the frequencies and intensities of strongly anharmonic modes of adsorbates on surfaces: a low-cost but accurate computational approach (software)
Garrido Torres, J. A. (Creator), Goetze, J. P. (Creator), Grillo, F. (Creator), Richardson, N. V. (Creator), Fruchtl, H. A. (Creator), Hooley, C. A. (Creator) & Schaub, R. (Creator), GitHub, 2019
https://github.com/jagarridotorres/Vibtools
Dataset: Software

Cite this