Structure · dataset · 1995
SERENA: a program for calculating X-ray diffuse scattering intensities from molecular dynamics trajectories
Listed in Teesside University Research Data Repository
Description
Abstract
Displacements of atoms from their ideal periodic positions in molecular crystals lead to X-ray diffuse scattering. The program SERENA calculates the diffuse scattering from a collection of atomic configurations. This enables diffuse scattering to be calculated from a molecular dynamics simulation and directly compared with experiment.
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Title of program: SERENA, Version 1.0 Catalogue Id: ADBQ_v1_0 Nature of problem X-ray diffuse scattering intensities from computer simulations. Versions of this program held in the CPC repository in Mendeley Data ADBQ_v1_0; SERENA, Version 1.0; 10.1016/0010-4655(95)00057-M This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
Links
Where it is published
- DOI doi.org/10.17632/3kw82bf796.1 ↗
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
- Chemistry · Condensed matter physics · Crystallography · Earth & Environmental Science · Materials Science · Physics
- Inferred from text
- Simulation 75%
Provenance · 1 source records, 12 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Teesside University Research Data Repository | oai:data.mendeley.com/3kw82bf796.1 | 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:340202 | mapping · researchdata tees ac uk | vocabulary-mapper@1.0.0 | keywords['Crystallography'] |
| concepts[field].anzsrc:group:5104 | mapping · researchdata tees ac uk | vocabulary-mapper@1.0.0 | keywords['Condensed Matter Physics'] |
| concepts[field].local:field:chemistry | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:materials-science | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:physics | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[method].local:method:simulation | 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_text | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| 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 |