cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.4121/dabeda0b-fd48-4ebd-ad0f-3c9fa769c731.v1
title: Data underlying the publication: Graph theory-based exploration of structure and dynamics of surface organometallic catalysis.

description: The research aims to investigate the structural dynamics and configurational diversity of surface organometallic catalysts, focusing on how local strain in amorphous silica supports influences active-site stability and reactivity. It is a <strong>computational and methodological study</strong> that integrates <strong>ab initio molecular dynamics </strong>simulations with <strong>graph theory–based analysis</strong> to explore and characterize the ensemble of active-site configurations in catalytic systems. The <strong>data were collected through r</strong>eactive molecular dynamics trajectories generated using the CP2K software and analyzed via the GaTewAY graph-theory framework to identify unique isomers and their interconversions. The resulting <strong>data are numerical and structural</strong>, comprising molecular trajectories, energy values, and graph representations of atomic connectivity, which collectively describe the dynamic behavior and transformation pathways of supported organometallic catalysts.
DOI: 10.5517/ccdc.csd.cc2jnz4b
title: CCDC 2343852: Experimental Crystal Structure Determination

description: Related Article: Jiangnan Dong, Xiaoman Zhang, Lianghui Lia Yu Yang, Yuting Yang, Lin Zhang, *, Yabing He, Dian Zhaoa|2025|J.Rare Earths|43|1805|doi:10.1016/j.jre.2024.06.040
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2jrz8k
title: CCDC 2346739: Experimental Crystal Structure Determination

description: Related Article: Trishnajyoti Baishya, Mridul Boro, Rosa M. Gomila, Antonio Frontera, Miquel Barcelo-Oliver, Akalesh Kumar Verma, Aminur Rahman, Manjit K. Bhattacharyya|2026|J.Mol.Struct.|1351||doi:10.1016/j.molstruc.2025.144191
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2jwtx5
title: CCDC 2350448: Experimental Crystal Structure Determination

description: Related Article: Guangchuan Ou, Yanfeng Zhang, Qiong Wang, Yingzhi Tan, Qiang Zhou, Fei Zeng|2024|Molecules|29|2523|doi:10.3390/molecules29112523
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2jwtz7
title: CCDC 2350450: Experimental Crystal Structure Determination

description: Related Article: Guangchuan Ou, Yanfeng Zhang, Qiong Wang, Yingzhi Tan, Qiang Zhou, Fei Zeng|2024|Molecules|29|2523|doi:10.3390/molecules29112523
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2jwty6
title: CCDC 2350449: Experimental Crystal Structure Determination

description: Related Article: Guangchuan Ou, Yanfeng Zhang, Qiong Wang, Yingzhi Tan, Qiang Zhou, Fei Zeng|2024|Molecules|29|2523|doi:10.3390/molecules29112523
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2jwv3d
title: CCDC 2350454: Experimental Crystal Structure Determination

description: Related Article: Guangchuan Ou, Yanfeng Zhang, Qiong Wang, Yingzhi Tan, Qiang Zhou, Fei Zeng|2024|Molecules|29|2523|doi:10.3390/molecules29112523
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2jwn14
title: CCDC 2350266: Experimental Crystal Structure Determination

description: Related Article: Guangchuan Ou, Yanfeng Zhang, Qiong Wang, Yingzhi Tan, Qiang Zhou, Fei Zeng|2024|Molecules|29|2523|doi:10.3390/molecules29112523
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2jwv4f
title: CCDC 2350455: Experimental Crystal Structure Determination

description: Related Article: Guangchuan Ou, Yanfeng Zhang, Qiong Wang, Yingzhi Tan, Qiang Zhou, Fei Zeng|2024|Molecules|29|2523|doi:10.3390/molecules29112523
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2jwn36
title: CCDC 2350268: Experimental Crystal Structure Determination

description: Related Article: Guangchuan Ou, Yanfeng Zhang, Qiong Wang, Yingzhi Tan, Qiang Zhou, Fei Zeng|2024|Molecules|29|2523|doi:10.3390/molecules29112523
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2jwv5g
title: CCDC 2350456: Experimental Crystal Structure Determination

description: Related Article: Guangchuan Ou, Yanfeng Zhang, Qiong Wang, Yingzhi Tan, Qiang Zhou, Fei Zeng|2024|Molecules|29|2523|doi:10.3390/molecules29112523
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2jwslt
title: CCDC 2350407: Experimental Crystal Structure Determination

description: Related Article: Ezaddine Irrou, Younesse Ait Elmachkouri, Yusuf Sert, Olivier Blacque, Joel T. Mague, Ouachtak Hassan, El Ghayati Lhoussaine, El Mokhtar Essassi, Nada Kheira Sebbar, Mohamed Labd Taha|2025|J.Heterocycl.Chem.|62|383|doi:10.1002/jhet.4951
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2jwv6h
title: CCDC 2350457: Experimental Crystal Structure Determination

description: Related Article: Guangchuan Ou, Yanfeng Zhang, Qiong Wang, Yingzhi Tan, Qiang Zhou, Fei Zeng|2024|Molecules|29|2523|doi:10.3390/molecules29112523
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2jwsmv
title: CCDC 2350408: Experimental Crystal Structure Determination

description: Related Article: Ezaddine Irrou, Younesse Ait Elmachkouri, Yusuf Sert, Olivier Blacque, Joel T. Mague, Ouachtak Hassan, El Ghayati Lhoussaine, El Mokhtar Essassi, Nada Kheira Sebbar, Mohamed Labd Taha|2025|J.Heterocycl.Chem.|62|383|doi:10.1002/jhet.4951
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2jyyjz
title: CCDC 2352482: Experimental Crystal Structure Determination

description: Related Article: Nahid Shahabadi, Neda Ansari, Manizheh Toufani, Leila Soltani, Jan Janczak|2026|J.Mol.Struct.|1351||doi:10.1016/j.molstruc.2025.144018
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2jzzzh
title: CCDC 2353488: Experimental Crystal Structure Determination

description: Related Article: Ye Huang, Peng Wang, Yifei Wang, Qianwen Guan, Ruiqing Li, Chengshu Zhang, Hang Li, Lina Li, Zengkui Zhu, Zhenyue Wu, Junhua Luo
|2025|Small|21|2502275|doi:10.1002/smll.202502275
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.15468/dl.mfnkxp
title: Occurrence Download

description: A dataset containing 678 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Observation, Human Observation, Living Specimen, Occurrence evidence)",
 "Country is Portugal",
 "DatasetKey is one of (iNaturalist Research-grade Observations, Sightings Map of Invasive Plants in Portugal, Observation.org, Nature data from around the World, Biodiversity4all Research-Grade Observations, NABU|naturgucker, Occurrences from the Alien CSI Bioblitz: citizen science to engage society in invasive species monitoring, Movhera Baixo Sabor: Construction and Reservoir Filling Phases – Vascular Flora and Habitats: species from prioritary conservation habitats - [2021-2023], Movhera Foz-Tua: Vascular Fora – Complentary Measures Monitoring Program (MC12i) – Exploration Phase [2021])",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Month is one of (February, March, April, May, June, July, August, September, October, November, December, January)",
 "OccurrenceStatus is Present",
 "PublishingOrg is one of (28eb1a3f-1c15-4a95-931a-4af90ecb574d, 16e26fb0-7f13-4ae2-b57c-2543f451f5b3, c8d737e0-2ff8-42e8-b8fc-6b805d26fc5f, e3aa237e-53c8-4c46-93ef-77a18bb9c80e, cadfe257-a0d1-4106-9f9f-77ab1dcf1349, 1cd669d0-80ea-11de-a9d0-f1765f95f18b, bb646dff-a905-4403-a49b-6d378c2cf0d9)",
 "TaxonKey is Datura stramonium L.",
 "Year 2019-2024"
 ]
}

 The dataset includes 678 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014479-250515123054153/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.s4kzta
title: Occurrence Download

description: A dataset containing 273 records in GBIF matching the query:
SELECT
 kingdom,
 kingdomkey,
 phylum,
 phylumkey,
 class,
 classkey,
 "order",
 orderkey,
 family,
 familykey,
 genus,
 genuskey,
 species,
 specieskey,
 "year",
 IF(ISNULL(kingdomkey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY kingdomkey, "year")) kingdomcount,
 IF(ISNULL(phylumkey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY phylumkey, "year")) phylumcount,
 IF(ISNULL(classkey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY classkey, "year")) classcount,
 IF(ISNULL(orderkey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY orderkey, "year")) ordercount,
 IF(ISNULL(familykey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY familykey, "year")) familycount,
 IF(ISNULL(genuskey), NULL, SUM(COUNT(*)) OVER (
 PARTITION BY genuskey, "year")) genuscount,
 COUNT(*) occurrences,
 MIN(GBIF_TEMPORALUNCERTAINTY(eventdate, eventtime)) mintemporaluncertainty,
 MIN(COALESCE(coordinateuncertaintyinmeters, 1000)) mincoordinateuncertaintyinmeters
FROM
 occurrence
WHERE
 occurrence.basisofrecord = 'OCCURRENCE'
 AND occurrence.hascoordinate = TRUE
 AND occurrence.hasgeospatialissues = FALSE
 AND occurrence.occurrencestatus = 'PRESENT'
 AND (occurrence.taxonkey = 11418114 OR occurrence.acceptedtaxonkey = 11418114 OR occurrence.kingdomkey = 11418114 OR occurrence.phylumkey = 11418114 OR occurrence.classkey = 11418114 OR occurrence.orderkey = 11418114 OR occurrence.familykey = 11418114 OR occurrence.genuskey = 11418114 OR occurrence.specieskey = 11418114)
 AND (occurrence."year" &gt;= 2000 AND occurrence."year" &lt;= 2025)
 AND NOT GBIF_STRINGARRAYCONTAINS(occurrence.issue, 'TAXON_MATCH_FUZZY', TRUE)
 AND (occurrence.distancefromcentroidinmeters &gt;= 2000.0 OR occurrence.distancefromcentroidinmeters IS NULL)
 AND (occurrence.specieskey IS NOT NULL AND occurrence."year" IS NOT NULL)
GROUP BY
 occurrence.kingdom,
 occurrence.kingdomkey,
 occurrence.phylum,
 occurrence.phylumkey,
 occurrence.class,
 occurrence.classkey,
 occurrence."order",
 occurrence.orderkey,
 occurrence.family,
 occurrence.familykey,
 occurrence.genus,
 occurrence.genuskey,
 occurrence.species,
 occurrence.specieskey,
 occurrence."year"

 The dataset's 273 records were derived from 16 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014483-250515123054153/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.jp7akx
title: Occurrence Download

description: A dataset containing 56 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Myrmica jessensis Forel, 1901",
 "HasCoordinate is true",
 "Country is Japan",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 56 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0224455-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.88tb8g
title: Occurrence Download

description: A dataset containing 3 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Aralia melanocarpa (H.Lév.) Lauener",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 3 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0262911-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.c73s8q
title: Occurrence Download

description: A dataset containing 210 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Arhynchobdellida",
 "HasCoordinate is true",
 "Country is Japan",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 210 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0256868-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.fk6hmd
title: Occurrence Download

description: A dataset containing 21 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Aralia tibetana G.Hoo",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 21 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0262912-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.xerznt
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Oreurinus cuspidatus Itō, 1956",
 "HasCoordinate is true",
 "Country is Japan",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0224465-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.rr3frf
title: Occurrence Download

description: A dataset containing 317 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is Evaluación de los patrones fenológicos y reproductivos de la población de Ceroxylon quindiuense (Arecaceae) en la microcuenca del Río Tochecito, Tolima"
 ]
}

 The dataset includes 317 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0248302-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.j3s6sk
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Archiatriplex nanpinensis G.L.Chu",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0262920-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.k2shyf
title: Occurrence Download

description: A dataset containing 5 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Paraleuctra similis Shimizu, 2000",
 "HasCoordinate is true",
 "Country is Japan",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 5 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0224467-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.dduqcm
title: Occurrence Download

description: A dataset containing 3043 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Gentiana algida Pall."
 ]
}

 The dataset includes 3043 records from 139 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0245474-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.nrrpes
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Chilocorus esakii Kamiya, 1959",
 "HasCoordinate is true",
 "Country is Japan",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0224472-220831081235567/datasets/export for details.
DOI: 10.15468/dl.8pkcya
title: Occurrence Download

description: A dataset containing 79 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Aralia wangshanensis (W.C.Cheng) Y.F.Deng",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 79 records from 10 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0262913-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ys334d
title: Occurrence Download

description: A dataset containing 154896 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Cyclopoida",
 "HasCoordinate is true",
 "Country is Japan",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 154896 records from 31 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0256865-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ve2uk4
title: Occurrence Download

description: A dataset containing 128 species occurrences available in GBIF matching the query:
{
 "and" : [
 "GadmGid is MEX.20_1",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Agave convallis Trel."
 ]
}

 The dataset includes 128 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0224468-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.bwdk32
title: Occurrence Download

description: A dataset containing 107 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Ardisia faberi Hemsl.",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 107 records from 10 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0262927-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.n2n926
title: Occurrence Download

description: A dataset containing 251 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Kelleria ericoides (Hook.fil.) Domke"
 ]
}

 The dataset includes 251 records from 20 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000944-230530130749713/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.7e2333
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Platyptilia nemoralis Zeller, 1841",
 "HasCoordinate is true",
 "Country is Japan",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0224464-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.