Constarium
← Search

Data · dataset · 2025

Geometry optimized molecular catalyst structural files

Listed in Borealis

The dataset consists of 96 optimized geometry files of molecular catalysts for hydrogen production.

Links

Where it is published

Catalogue records · 1

Topics

Stated by source
Chemistry · Physics
From keywords
Chemistry · Density functional theory · Life Sciences · Physics
Inferred from text
Computational chemistry 76%
Provenance · 1 source records, 13 field assertions
SourceKeyLast seenRaw
Borealisdoi:10.5683/SP3/CCAVWL11 d agoJSON v1
FieldAssertionExtractorEvidence
concepts[field].anzsrc:field:340701enrichment · borealisdata cataxonomy-embedding@1.1.0title+keywords+description (76%)
concepts[field].dataverse_subject:chemistrysource · borealisdata caconnector:borealisdata_ca@1.0.0/subjects
concepts[field].dataverse_subject:physicssource · borealisdata caconnector:borealisdata_ca@1.0.0/subjects
concepts[field].local:field:chemistrymapping · borealisdata caconnector:borealisdata_ca@1.0.0/subjects
concepts[field].local:field:life-sciencesmapping · borealisdata caconnector:borealisdata_ca@1.0.0/subjects
concepts[field].local:field:physicsmapping · borealisdata caconnector:borealisdata_ca@1.0.0/subjects
concepts[method].local:method:dftmapping · borealisdata cavocabulary-mapper@1.0.0keywords['Density functional theory']
created_datesource · borealisdata caconnector:borealisdata_ca@1.0.0
descriptionsource · borealisdata caconnector:borealisdata_ca@1.0.0/description
publication_datesource · borealisdata caconnector:borealisdata_ca@1.0.0
titlesource · borealisdata caconnector:borealisdata_ca@1.0.0/name
updated_datesource · borealisdata caconnector:borealisdata_ca@1.0.0
version_labelsource · borealisdata caconnector:borealisdata_ca@1.0.0