Data · dataset · 2024
Data publication: Simulation results on Aminophenyl Viologen
Listed in RODARE
Structural and electronic properties simulated using DFT/PBE level of theory with TS dispersion correction as implemented in FHI-Aims code.
Links
Where it is published
- RODARE record rodare.hzdr.de/record/3198 ↗
landing page · from rodare hzdr de
- DOI doi.org/10.14278/rodare.3198 ↗
DOI / persistent id · from rodare hzdr de
Catalogue records · 1
- InvenioRDM API rodare.hzdr.de/api/records/3198 ↗
metadata API · from rodare hzdr de
Topics
- Inferred from text
- Density functional theory 65% · Medicinal and biomolecular chemistry 73% · Simulation 75%
Provenance · 1 source records, 9 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| RODARE | 3198 | 14 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · rodare hzdr de | connector:rodare_hzdr_de@1.0.0 | |
| concepts[field].anzsrc:group:3404 | enrichment · rodare hzdr de | taxonomy-embedding@1.1.0 | title+keywords+description (73%) |
| concepts[method].local:method:dft | enrichment · rodare hzdr de | keyword-concept-rules@1.0.0 | title+description (65%) |
| concepts[method].local:method:simulation | enrichment · rodare hzdr de | keyword-concept-rules@1.0.0 | title+description (75%) |
| description | source · rodare hzdr de | connector:rodare_hzdr_de@1.0.0 | /metadata/description |
| license | source · rodare hzdr de | connector:rodare_hzdr_de@1.0.0 | |
| publication_date | source · rodare hzdr de | connector:rodare_hzdr_de@1.0.0 | |
| title | source · rodare hzdr de | connector:rodare_hzdr_de@1.0.0 | /metadata/title |
| updated_date | source · rodare hzdr de | connector:rodare_hzdr_de@1.0.0 |