Data for "Investigation of vibrational changes due to adsorption of glycine on gold" ...
The dataset includes output files from the various simulations presented in the manuscript. The directories can be found in as in the table in the ReadMe.pdf file. The data is split into the neutral molecule and zwitterion directories. These are then subdivided into the isolated molecule, and molecu...
| Main Author: | |
|---|---|
| Format: | Dataset |
| Language: | unknown |
| Published: |
University of Strathclyde
2023
|
| Subjects: | |
| Online Access: | https://dx.doi.org/10.15129/4110f215-e166-4d62-a6ad-2da7c72b185d https://pureportal.strath.ac.uk/en/datasets/4110f215-e166-4d62-a6ad-2da7c72b185d |
| id |
ftdatacite:10.15129/4110f215-e166-4d62-a6ad-2da7c72b185d |
|---|---|
| record_format |
openpolar |
| spelling |
ftdatacite:10.15129/4110f215-e166-4d62-a6ad-2da7c72b185d 2023-08-27T04:11:25+02:00 Data for "Investigation of vibrational changes due to adsorption of glycine on gold" ... Mohammadpour, Mozhdeh 2023 application/zip https://dx.doi.org/10.15129/4110f215-e166-4d62-a6ad-2da7c72b185d https://pureportal.strath.ac.uk/en/datasets/4110f215-e166-4d62-a6ad-2da7c72b185d unknown University of Strathclyde Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode cc-by-4.0 dataset Dataset 2023 ftdatacite https://doi.org/10.15129/4110f215-e166-4d62-a6ad-2da7c72b185d 2023-08-07T14:24:23Z The dataset includes output files from the various simulations presented in the manuscript. The directories can be found in as in the table in the ReadMe.pdf file. The data is split into the neutral molecule and zwitterion directories. These are then subdivided into the isolated molecule, and molecules bound to two, four, six and 20 atomic gold clusters. For the neutral molecule, edge and facet configurations were also considered and these were run with ORCA 4.2. The next division is for the basis set, and finally the different types of calculations and analysis output files. ... Dataset Orca DataCite Metadata Store (German National Library of Science and Technology) |
| institution |
Open Polar |
| collection |
DataCite Metadata Store (German National Library of Science and Technology) |
| op_collection_id |
ftdatacite |
| language |
unknown |
| description |
The dataset includes output files from the various simulations presented in the manuscript. The directories can be found in as in the table in the ReadMe.pdf file. The data is split into the neutral molecule and zwitterion directories. These are then subdivided into the isolated molecule, and molecules bound to two, four, six and 20 atomic gold clusters. For the neutral molecule, edge and facet configurations were also considered and these were run with ORCA 4.2. The next division is for the basis set, and finally the different types of calculations and analysis output files. ... |
| format |
Dataset |
| author |
Mohammadpour, Mozhdeh |
| spellingShingle |
Mohammadpour, Mozhdeh Data for "Investigation of vibrational changes due to adsorption of glycine on gold" ... |
| author_facet |
Mohammadpour, Mozhdeh |
| author_sort |
Mohammadpour, Mozhdeh |
| title |
Data for "Investigation of vibrational changes due to adsorption of glycine on gold" ... |
| title_short |
Data for "Investigation of vibrational changes due to adsorption of glycine on gold" ... |
| title_full |
Data for "Investigation of vibrational changes due to adsorption of glycine on gold" ... |
| title_fullStr |
Data for "Investigation of vibrational changes due to adsorption of glycine on gold" ... |
| title_full_unstemmed |
Data for "Investigation of vibrational changes due to adsorption of glycine on gold" ... |
| title_sort |
data for "investigation of vibrational changes due to adsorption of glycine on gold" ... |
| publisher |
University of Strathclyde |
| publishDate |
2023 |
| url |
https://dx.doi.org/10.15129/4110f215-e166-4d62-a6ad-2da7c72b185d https://pureportal.strath.ac.uk/en/datasets/4110f215-e166-4d62-a6ad-2da7c72b185d |
| genre |
Orca |
| genre_facet |
Orca |
| op_rights |
Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode cc-by-4.0 |
| op_doi |
https://doi.org/10.15129/4110f215-e166-4d62-a6ad-2da7c72b185d |
| _version_ |
1775354192007790592 |