Data · dataset · 2014
Comparison of generic force fields for packing of concave molecules
Listed in DataCite
Organic molecules of intrinsic microporosity (OMIMs) are a new class of highly concave molecules, designed to pack inefficiently and create microporous materials.
Description
In this work, OMIM-1 was described with full atomistic models using Dreiding, optimised potentials for liquid simulations (OPLS) and Universal force fields to recognise the features enhanced by each force field and assess their ability in representing the structural properties of this new class of materials.
In addition, argon adsorption isotherms were modelled to determine the features observed in the isotherm generated by each force field, for future comparison with experimental data.
Links
Where it is published
- Repository landing page tandf.figshare.com/articles/dataset/Comparison_of_generic_force_fields_for_packin… ↗
landing page · from DataCite
- DOI doi.org/10.6084/m9.figshare.963397 ↗
DOI / persistent id · from DataCite
Documentation and papers
- Creative Commons Attribution 4.0 International creativecommons.org/licenses/by/4.0/legalcode ↗
license · from DataCite
- IsSupplementTo 10.1080/00268976.2014.886735 doi.org/10.1080/00268976.2014.886735 ↗
publication · from DataCite
Catalogue records · 2
- DataCite API api.datacite.org/dois/10.6084/m9.figshare.963397 ↗
metadata API · from DataCite
- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.963397 ↗
catalogue entry · from DataCite
Topics
- Stated by source
- Biological sciences
- From keywords
- Biochemistry and cell biology · Chemistry · Ecology · Life Sciences
Provenance · 1 source records, 11 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DataCite | 10.6084/m9.figshare.963397 | 15 d ago | JSON v1 |
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|---|---|---|---|
| access_level | source · DataCite | connector:datacite@1.0.0 | /data/attributes/rightsList |
| byte_size | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:biological-sciences | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · DataCite | vocabulary-mapper@1.0.0 | keywords['Chemistry'] |
| concepts[field].local:field:life-sciences | mapping · DataCite | vocabulary-mapper@1.0.0 | keywords['Biological Sciences'] |
| created_date | source · DataCite | connector:datacite@1.0.0 | |
| description | source · DataCite | connector:datacite@1.0.0 | /data/attributes/descriptions |
| license | source · DataCite | connector:datacite@1.0.0 | /data/attributes/rightsList |
| publication_date | source · DataCite | connector:datacite@1.0.0 | /data/attributes/dates |
| title | source · DataCite | connector:datacite@1.0.0 | /data/attributes/titles/0/title |
| updated_date | source · DataCite | connector:datacite@1.0.0 |