@prefix adms: <http://www.w3.org/ns/adms#> .
@prefix bfo: <http://purl.obolibrary.org/obo/BFO_> .
@prefix chebi: <http://purl.obolibrary.org/obo/CHEBI_> .
@prefix dcat: <http://www.w3.org/ns/dcat#> .
@prefix dcatap: <http://data.europa.eu/r5r/> .
@prefix dct: <http://purl.org/dc/terms/> .
@prefix foaf: <http://xmlns.com/foaf/0.1/> .
@prefix obi: <http://purl.obolibrary.org/obo/OBI_> .
@prefix prov: <http://www.w3.org/ns/prov#> .
@prefix schema1: <http://schema.org/> .
@prefix sio: <http://semanticscience.org/resource/SIO_> .
@prefix skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://doi.org/https://doi.org/10.18419/DARUS-3561> a dcat:Dataset ;
    dcatap:applicableLegislation <https://creativecommons.org/licenses/by/4.0> ;
    dct:conformsTo [ a dct:Standard ;
            dct:description "https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/" ;
            dct:title "ChemDCAT-AP" ] ;
    dct:creator [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Kästner" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Katrin" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Johannes" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Gugeler" ] ;
    dct:description "In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and files from the conformational sampling. Furthermore, the spreadsheet with the collected data and the figures with the visualizations of the structures are listed. All structures are named \"geom_opt.xyz\", all input-files \"*.chm\" and all output-files \"*.out\" The folders in the file are named \"entry_x\" according to the table S10 in the SI of the publication. One folder includes all calculations belonging to the same ligand." ;
    dct:identifier "https://doi.org/https://doi.org/10.18419/DARUS-3561" ;
    dct:issued "2025-07-29"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2025-11-04"^^xsd:date ;
    dct:publisher [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "http://purl.org/adms/publishertype/Academia-ScientificOrganisation" ;
                    skos:prefLabel "Academia/Scientific organisation" ] ;
            foaf:name "DaRUS" ] ;
    dct:subject <https://doi.org/https://doi.org/10.18419/DARUS-3561#sample> ;
    dct:title "Replication data of Kästner group for: \"Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis\"" ;
    adms:identifier [ a adms:Identifier ;
            dct:description "The id of this dataset within the NFDI4Chem Search Service (https://search.nfdi4chem.de/)" ;
            dct:title "Search Service ID" ;
            skos:notation "https://search.nfdi4chem.de/dataset/doi-10-18419-darus-3561" ],
        [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "https://doi.org/10.18419/DARUS-3561" ] ;
    dcat:landingPage <https://doi.org/10.18419/DARUS-3561> ;
    prov:wasGeneratedBy <https://doi.org/https://doi.org/10.18419/DARUS-3561#measurement> .

obi:0000070 a schema1:DefinedTerm ;
    schema1:name "assay" .

<https://creativecommons.org/licenses/by/4.0> a <http://data.europa.eu/eli/ontology#LegalResource> ;
    dct:title "Attribution 4.0 International (CC BY 4.0)" .

<https://doi.org/10.18419/DARUS-3561> a foaf:Document .

<https://doi.org/https://doi.org/10.18419/DARUS-3561#measurement> a obi:0000070,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/https://doi.org/10.18419/DARUS-3561#sample> .

<https://doi.org/https://doi.org/10.18419/DARUS-3561#sample_compound> a chebi:23367 .

<https://doi.org/https://doi.org/10.18419/DARUS-3561#sample> a sio:001378 ;
    bfo:0000051 <https://doi.org/https://doi.org/10.18419/DARUS-3561#sample_compound> ;
    dct:title "evaluated sample" .