| Name |
Format |
Description |
Link |
|
33 |
A brief introduction to the dataset. Includes a presentation on the collection and interpretation of the data found using the model. |
https://waterdams.nawihub.org/files/13/dataset%20introduction.pdf |
|
57 |
This archive includes everything needed to run the high-throughput automated workflow package used for performing density functional theory calculations. |
https://waterdams.nawihub.org/files/13/atomate_running.zip |
|
21 |
High-Throughput Automated Workflow Package developed by Lawrence Berkeley National Laboratory. Atomate is a powerful software for computational materials science and contains pre-built workflows. |
https://github.com/hackingmaterials/atomate |
|
57 |
Includes codes, inputs, and outputs required to replicated the data manually. |
https://waterdams.nawihub.org/files/13/manual_submission.zip |
|
0 |
The data in this submission is based on the volcano plot developed by the Dr. Goldsmith group in this report. From this report, DFT calculations were created for searching for bimetallic materials in the application of catalysts in aqueous nitrate removal. |
https://pubs.acs.org/doi/10.1021/acscatal.9b02179 |
|
21 |
The calculation details (DFT) for obtaining the adsorption energies of Oxygen and Nitrogen atom on the surfaces of metallic/bimetallic compounds. |
https://drive.google.com/drive/folders/1WKkElScWmmIxkKo8U1VwwpTKbTMd9hzW?usp=sharing |
|
23 |
Calculations found from modeling using AdsLab. Taken from the calculation details for obtaining the adsorption energies of Oxygen and Nitrogen atom on the surfaces of metallic/bimetallic compounds. |
https://waterdams.nawihub.org/files/13/all_adslab_calcs.json |