Data · dataset · 2019
The reaction mechanism of the azide–alkyne Huisgen cycloaddition
Listed in Materials Cloud Archive
In a recent publication we inspected the mechanism of the azide–alkyne Huisgen cycloaddition.
Description
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.
Links
Where it is published
- Materials Cloud Archive record archive.materialscloud.org/records/xgryh-4z152 ↗
landing page · from archive materialscloud org
- DOI doi.org/10.24435/materialscloud:2019.0057/v1 ↗
DOI / persistent id · from archive materialscloud org
Catalogue records · 1
- InvenioRDM API archive.materialscloud.org/api/records/xgryh-4z152 ↗
metadata API · from archive materialscloud org
Topics
- Stated by source
- Huisgen cycloaddition · MARVEL · MARVEL/DD3 · metadynamics
- Inferred from text
- Catalysis and mechanisms of reactions 76%
Provenance · 1 source records, 11 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Materials Cloud Archive | xgryh-4z152 | 2 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[field].anzsrc:field:340601 | enrichment · archive materialscloud org | taxonomy-embedding@1.1.0 | title+keywords+description (76%) |
| concepts[topic].invenio_subject:archive_materialscloud_org:huisgen-cycloaddition | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:marvel | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:marvel-dd3 | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:metadynamics | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| description | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/description |
| license | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| publication_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| title | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/title |
| updated_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 |