17O hyperfine spectroscopy in surface chemistry and catalysis
Description
The DSC/DTA files can be opened on proprietary EPR softwares from Bruker or MatLab (version R2022a used by the authors) with EasySpin toolbox (version 6.0.0-dev.48 used by the authors) The simulation/analysis of EPR measurements can be opened and run on MatLab (version R2020a used by the authors) with EasySpin toolbox (version 6.0.0-dev.48 used by the authors) All the other files are in ASCII format and can be open with any text editing software. Input files of periodic and molecular cluster DFT computations run on CRYSTAL and ORCA. 1. MatLab can be purchased/downloaded from: https://www.mathworks.com/products/matlab.html 2. EasySpin toolbox can be downloaded from: https://easyspin.org/ 3. CRYSTAL can be purchased/download from: https://www.crystal.unito.it/how-to-get-a-copy.php 4. ORCA can be downloaded from https://orcaforum.kofo.mpg.de/app.php/portal 5. Origin/OriginPro/Origin Viewer can be purchased/downloaded from: https://www.originlab.com/
Resources
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Description |
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0 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-7728876 |
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0 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-7728876 |
Tags
- 17o,-hyperfine-spectroscopy,-hyscore,-endor,-transition-metal-ions