Data · dataset · 2026
Data of supplementary material: Cluster structures of neutral naproxen (NPX) and its deprotonated form (NPX-) in the gas phase, water (WAT), acetonitrile (ACN), and ethanol (ETH)
Listed in REDU - Unicamp Institutional Research Data Repository
This repository contains molecular cluster structures extracted from Molecular Dynamics (MD) simulations.
Description
These structures enable the explicit treatment of the solvent and were utilized in subsequent TD-DFT calculations (CAM-B3LYP/aug-cc-pVDZ) to evaluate transition densities and natural transition orbitals (NTOs).
Links
Where it is published
- Dataverse dataset page redu.unicamp.br/dataset.xhtml?persistentId=doi%3A10.25824%2Fredu%2FZSYV1G ↗
landing page · from redu unicamp br
- DOI doi.org/10.25824/redu/zsyv1g ↗
DOI / persistent id · from redu unicamp br
Catalogue records · 1
- Dataverse API redu.unicamp.br/api/datasets/:persistentId/?persistentId=doi%3A10.25824%2Fredu… ↗
metadata API · from redu unicamp br
Topics
- Stated by source
- Chemistry
- From keywords
- Chemistry · Life Sciences
- Inferred from text
- Medicinal and biomolecular chemistry 74%
Provenance · 1 source records, 10 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| REDU - Unicamp Institutional Research Data Repository | doi:10.25824/redu/ZSYV1G | 13 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:3404 | enrichment · redu unicamp br | taxonomy-embedding@1.1.0 | title+keywords+description (74%) |
| concepts[field].dataverse_subject:chemistry | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /subjects |
| concepts[field].local:field:life-sciences | mapping · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /subjects |
| created_date | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | |
| description | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /description |
| publication_date | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | |
| title | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /name |
| updated_date | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | |
| version_label | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 |