Published April 24, 2024
| Version v1.0.0
Software
Open
SashaGardner/2024_Biometals: 2024_Biometals_siderophores
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Description
Input and output files for DFT, TD-DFT calculations in Q-chem. Python files for extracting excitation data from TD-DFT output files and python files for plotting spectra from excitation data.
Files
SashaGardner/2024_Biometals-v1.0.0.zip
Files
(8.9 MB)
| Name | Size | Download all |
|---|---|---|
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md5:ed45e51383c0256f21bfb9d2ed6c2ba2
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8.9 MB | Preview Download |
Additional details
Related works
- Is supplement to
- Software: https://github.com/SashaGardner/2024_Biometals/tree/v1.0.0 (URL)