Data · dataset · 2024
data for the manuscript 'Ab initio density functional theory study of magnesium and sulfate impurities in CaCO3 and their effects on mineral-solution equilibrium isotope fractionations' by Chirantan Pramanik and Itay Halevy
Listed in Teesside University Research Data Repository
Description
DFT and DFPT calculations output files and phonon csv files (using plane wave PBE xc-functional and the PAW pseudopotentials in Quantum ESPRESSO and DFT-B3LYP functional and Pople basis sets in Gaussian) for the manuscript 'Ab initio density functional theory study of magnesium and sulfate impurities in CaCO3 and their effects on mineral-solution equilibrium isotope fractionations' by Chirantan Pramanik and Itay Halevy.
Python scripts for partition functions and stable isotope fractionation calculations are also included.
Links
Where it is published
- DOI doi.org/10.17632/t2kzy9tjvj.2 ↗
DOI / persistent id · from researchdata tees ac uk
Catalogue records · 1
- OAI-PMH record data.mendeley.com/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Adata… ↗
metadata API · from researchdata tees ac uk
Topics
- From keywords
- Earth & Environmental Science · Geochemistry · Isotope geochemistry
- Inferred from text
- Density functional theory 75%
Provenance · 1 source records, 9 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Teesside University Research Data Repository | oai:data.mendeley.com/t2kzy9tjvj.2 | 15 h ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].anzsrc:field:370303 | mapping · researchdata tees ac uk | vocabulary-mapper@1.0.0 | keywords['Isotope Geochemistry'] |
| concepts[field].anzsrc:group:3703 | mapping · researchdata tees ac uk | vocabulary-mapper@1.0.0 | keywords['Geochemistry'] |
| concepts[field].local:field:earth-environmental | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[method].local:method:dft | enrichment · researchdata tees ac uk | keyword-concept-rules@1.0.0 | title+description (75%) |
| description | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/description |
| license | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/rights |
| publication_date | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| title | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/title |