Publication date: Oct 09, 2019
In a recent publication we inspected the mechanism of the azide–alkyne Huisgen cycloaddition. We studied the dynamical aspects of the process using metadynamics computer simulations. We focused on the conformational aspects that determine the course of the reaction and characterize its free energy landscape. This record contains data related to the calculations discussed in the publication.
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File name | Size | Description |
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data.tgz
MD5md5:6e86c00aeb5852bef03e1cdf2fd6f217
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422.2 MiB | tar file containing all data |
ReadMe.yaml
MD5md5:e60544403a06186731463431cf7a20b5
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42.5 KiB | README file in yaml format detailing the content of the record |
Read_YAML.ipynb
MD5md5:0b0f0b7becf356e28bc102f693d2a2b0
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14.5 KiB | example of jupyter notebook to read the README.yaml file, extract files from the tar and plot the raw version of experimental images |
2019.0057/v1 (version v1) [This version] | Oct 09, 2019 | DOI10.24435/materialscloud:2019.0057/v1 |