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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|422.2 MiB||tar file containing all data|
|42.5 KiB||README file in yaml format detailing the content of the record|
|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|