Data · dataset · 2024
Research data for Bridging Dysprosocenium paper
Listed in University of Manchester figshare
<p dir="ltr">This work focusses on hypothetical molecules for which we have calculated phonon modes in the condensed phase and subsequently the spin-phonon coupling and magnetic relaxation data.
Description
They allow us to show the effect that bridging cyclopentadienyl rings in dysprosocenium cations has on the phonon structure and magnetisation dynamics.</p><p dir="ltr">This dataset contains:</p><ul><li>the optimised gas-phase geometries of three proposed bridged dysprosocenium molecules, along with the already known "non-bridged" parent molecule</li><li>optimised geometries of these molecules embedded in a frozen periodic matrix of dichloromethane and the associated vibrational modes</li><li>equilibrium electronic structure results</li><li>spin-phonon coupling calculations</li><li>magnetic relaxation data</li></ul><p></p>
Links
Where it is published
- DOI doi.org/10.48420/25356166.v1 ↗
DOI / persistent id · from figshare manchester ac uk
Catalogue records · 1
- OAI-PMH record api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Af… ↗
metadata API · from figshare manchester ac uk
Topics
- From keywords
- Chemistry · Earth & Environmental Science · Life Sciences · Physics · Theoretical quantum chemistry
Provenance · 1 source records, 10 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| University of Manchester figshare | oai:figshare.com:article/25356166 | 13 h ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | |
| concepts[field].anzsrc:field:340704 | mapping · figshare manchester ac uk | vocabulary-mapper@1.0.0 | keywords['Theoretical quantum chemistry'] |
| concepts[field].local:field:chemistry | mapping · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | |
| concepts[field].local:field:physics | mapping · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | |
| description | source · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | /metadata/dc/description |
| license | source · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | /metadata/dc/rights |
| publication_date | source · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | |
| title | source · figshare manchester ac uk | connector:figshare_manchester_ac_uk@1.0.0 | /metadata/dc/title |