Data · dataset · 2024
Raw data for: "Nuclear Quantum Effects Have a Significant Impact on UV/Vis Absorption Spectra of Chromophores in Water"
Listed in TUDOdata
This dataset contains additional data to reproduce the results reported in "Nuclear Quantum Effects Impact Significantly on UV/Vis Absorption Spectra of Chromophores in Water" by Shota Tsuru, Bikramjit Sharma, Christof Hättig, Dominik Marx.
Description
It contains the structures for all ensembles (Wigner, AIMD, PIQTB for gas phase and AIMD and PIQTB for aqueous solution) and single point calculations reported in the manuscript as well as the raw data points for the computational results reported in the Figures and Tables.
Links
Where it is published
- Dataverse dataset page data.tu-dortmund.de/dataset.xhtml?persistentId=doi%3A10.17877%2FRESOLV-2024-M2KIEW… ↗
landing page · from data tu dortmund de
- DOI doi.org/10.17877/resolv-2024-m2kiewcc ↗
DOI / persistent id · from data tu dortmund de
Catalogue records · 1
- Dataverse API data.tu-dortmund.de/api/datasets/:persistentId/?persistentId=doi%3A10.17877%2FRESO… ↗
metadata API · from data tu dortmund de
Topics
- From keywords
- Chemistry · Engineering · Humanities · Mathematics & Statistics · Physics · Social Science
- Inferred from text
- Atomic, molecular and optical physics 72%
Provenance · 1 source records, 15 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| TUDOdata | doi:10.17877/RESOLV-2024-M2KIEWCC | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:5102 | enrichment · data tu dortmund de | taxonomy-embedding@1.0.0 | title+keywords+description (72%) |
| concepts[field].dataverse_subject:chemistry | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].dataverse_subject:physics | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:engineering | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:humanities | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:mathematics-statistics | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:physics | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:social-science | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| created_date | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | |
| description | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /description |
| publication_date | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | |
| title | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /name |
| updated_date | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | |
| version_label | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 |