cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cc4zhwg
title: CCDC 148486: Experimental Crystal Structure Determination

description: Related Article: Young-Joo Lee, Jong-Dae Lee, Sung-Joon Kim, Samrok Keum, Jaejung Ko, Il-Hwan Suh, Minserk Cheong, Sang Ook Kang|2004|Organometallics|23|203|doi:10.1021/om034112l
description: Related Article: Young-Joo Lee, Jin-Young Bae, Sung-Joon Kim, Jaejung Ko, Moon-Gun Choi, Sang Ook Kang|2000|Organometallics|19|5546|doi:10.1021/om0005405
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/cc59x4h
title: CCDC 158476: Experimental Crystal Structure Determination

description: Related Article: P.J.Lim, V.C.Cook, C.J.Doonan, C.G.Young, E.R.T.Tiekink|2000|Organometallics|19|5643|doi:10.1021/om0006561
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/cc59x5j
title: CCDC 158477: Experimental Crystal Structure Determination

description: Related Article: P.J.Lim, V.C.Cook, C.J.Doonan, C.G.Young, E.R.T.Tiekink|2000|Organometallics|19|5643|doi:10.1021/om0006561
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/cc59x6k
title: CCDC 158478: Experimental Crystal Structure Determination

description: Related Article: S.M.Cendrowski-Guillaume, G.Le Gland, M.Nierlich, M.Ephritikhine|2000|Organometallics|19|5654|doi:10.1021/om000558f
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/cc59x7l
title: CCDC 158479: Experimental Crystal Structure Determination

description: Related Article: S.M.Cendrowski-Guillaume, G.Le Gland, M.Nierlich, M.Ephritikhine|2000|Organometallics|19|5654|doi:10.1021/om000558f
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/cc59x8m
title: CCDC 158480: Experimental Crystal Structure Determination

description: Related Article: J.K.Brask, T.Chivers, G.Schatte, G.P.A.Yap|2000|Organometallics|19|5683|doi:10.1021/om000603j
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/cc59x9n
title: CCDC 158481: Experimental Crystal Structure Determination

description: Related Article: J.K.Brask, T.Chivers, G.Schatte, G.P.A.Yap|2000|Organometallics|19|5683|doi:10.1021/om000603j
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/cc59xbp
title: CCDC 158482: Experimental Crystal Structure Determination

description: Related Article: J.K.Brask, T.Chivers, G.Schatte, G.P.A.Yap|2000|Organometallics|19|5683|doi:10.1021/om000603j
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/cc59xcq
title: CCDC 158483: Experimental Crystal Structure Determination

description: Related Article: A.Kuczkowski, F.Thomas, S.Schulz, M.Nieger|2000|Organometallics|19|5758|doi:10.1021/om0007365
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/cc59xdr
title: CCDC 158484: Experimental Crystal Structure Determination

description: Related Article: A.Kuczkowski, F.Thomas, S.Schulz, M.Nieger|2000|Organometallics|19|5758|doi:10.1021/om0007365
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/cc59xfs
title: CCDC 158485: Experimental Crystal Structure Determination

description: Related Article: A.Kuczkowski, F.Thomas, S.Schulz, M.Nieger|2000|Organometallics|19|5758|doi:10.1021/om0007365
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/cc59xgt
title: CCDC 158486: Experimental Crystal Structure Determination

description: Related Article: A.Kuczkowski, F.Thomas, S.Schulz, M.Nieger|2000|Organometallics|19|5758|doi:10.1021/om0007365
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/cc59xhv
title: CCDC 158487: Experimental Crystal Structure Determination

description: Related Article: Li Ding, F.F.de Biani, M.Bolte, P.Zanello, M.Wagner|2000|Organometallics|19|5763|doi:10.1021/om000727w
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/cc59xjw
title: CCDC 158488: Experimental Crystal Structure Determination

description: Related Article: Li Ding, F.F.de Biani, M.Bolte, P.Zanello, M.Wagner|2000|Organometallics|19|5763|doi:10.1021/om000727w
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/cc59xkx
title: CCDC 158489: Experimental Crystal Structure Determination

description: Related Article: Li Ding, F.F.de Biani, M.Bolte, P.Zanello, M.Wagner|2000|Organometallics|19|5763|doi:10.1021/om000727w
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/cc3jt6m
title: CCDC 105530: Experimental Crystal Structure Determination

description: Related Article: F.-G.Klarner, U.Burkert, M.Kamieth, R.Boese, J.Benet-Buchholz|1999|Chem.-Eur.J.|5|1700|doi:10.1002/(SICI)1521-3765(19990604)5:6<1700::AID-CHEM1700>3.0.CO;2-9
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: 10.3535/46c-577-abg
title: Astragalus syriacus L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/lcn-hwm-mnk
title: Campanula tatrae Borbás

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/y4y-em3-kxs
title: Aria edulis (Willd.) M. Roem.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/zjw-dza-elb
title: Valeriana montana L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/1ys-q6k-z4s
title: Zygophyllum fabago L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/ycr-ahn-jef
title: Trisetum flavescens (L.) P.Beauv.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/klj-t9v-avz
title: Amphidium mougeotii (Bruch & Schimp.) Schimp.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/wvz-1el-d0g
title: Qualea psidiifolia Spruce ex Warm.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/f77-f6w-48q
title: Spiraea media Schmidt

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/6a1-8pd-kp9
title: Qualea psidiifolia Spruce ex Warm.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/fgb-adf-8rt
title: Distimake macrocalyx (Ruiz & Pav.) A. R. Simões & Staples

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/px9-tz4-jl7
title: Conostomum tetragonum (Hedw.) Lindb.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/rqj-xxb-lyp
title: Hieracium prenanthoides L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/gdn-n31-eyl
title: Delphinium halteratum Sm.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/lyr-qja-b40
title: Aconitum L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/9yp-q7q-1jt
title: Aconitum napellus subsp. napellus

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/zlp-d2s-s1k
title: Aconitum napellus subsp. napellus

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/c8j-bnx-b7k
title: Aconitum × austriacum Mucher

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/ye5-80h-wv3
title: Aconitum umbrosum (Korsh.) Kom.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/ab4-vtn-pr9
title: Delphinium pentagynum Lam.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/xf2-weq-znj
title: Delphinium gracile DC.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/2f2-l41-v3x
title: Nardia compressa (Hook.) Gray

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/l4q-8pz-sx0
title: Delphinium consolida subsp. consolida

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/9d0-s5w-3z2
title: Aconitum lycoctonum subsp. vulparia (Rchb.) Nyman

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/vg7-ata-xb6
title: Stachys sylvatica L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/jag-7v5-vpy
title: Delphinium consolida subsp. consolida

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/hv5-9ch-nep
title: Tayloria splachnoides (Schleich. ex Schwägr.) Hook.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/xdb-avq-bqr
title: Delphinium ajacis L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/c1v-edz-5yx
title: Potentilla arenosa (Turcz.) Juz.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/nhh-xjc-ex1
title: Carex obtusata Lilj.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/203-3rh-46g
title: Petrorhagia saxifraga (L.) Link

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/yfb-fea-5cg
title: Carex duriuscula C.A.Mey.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/2vv-8m2-99t
title: Limnas stelleri Trin.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/r05-4jl-2cp
title: Puccinellia manchuriensis Ohwi

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/42h-f76-7fb
title: Delphinium thirkeanum Boiss.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/q0e-2zn-ne6
title: Festuca kolymensis Drobow

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/6ms-m7e-s80
title: Stellaria laxmannii Fisch. ex Ser.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/be0-kq8-chr
title: Spiraea media Schmidt

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.5281/zenodo.15983030
title: Simulations of DPPC:POPC:POPG:CHOL 10:5:3:2 bilayers of 128 and 256 lipids/leaflet

description: Molecular dynamics simulations of DPPC:POPC:POPG:CHOL 10:5:3:2 bilayers of 128 and 256 lipids/leaflet at T = 310 K, p = 1 bar.

CHARMM36 lipid force fields are used for lipids [1,2] and PS [3], OPC model [4] is used for water. Simulations are performed with GROMACS 2022 software [5]. 

Each LSbil system contains a symetric bilayer of 128 or 256 lipids/leaflet (64 or 128 DPPC, 32 or 64 POPC, 19 or 38 POPG, and 13 or 26 CHOL), neutralized with potassium ions, and placed in a box of c.a. 30 000 water molecules. Molecular dynamics parameters, which are the same for all systems, are included as a separate file (grompp310NpT.mdp) in the main directory.

The name of each archive denotes the bilayer size (128 or 256). Each bilayer system was simulated with 5 independent starting configurations. This is indicated with the systemX appendix in the archive name.

The files for each system include:



starting system configurations (*-start.gro files)

index (*.ndx) and topology (*top) files

full MD trajectories, sampled every 1 ns (*-full.xtc files), with the matching *-full.edr files

*.log files for each full simulation (200 ns), which are not concatenated, and are labelled part1, part2, part3, ...

MD trajectories for the last 100 ns of each simulation, sampled every 100 ps (*-final.xtc files), with the matching *.edr files - this simulation data was used to calculate average quantities, such as density profiles, order parameters, etc., discussed in the publication

final system configurations (*-final.gro and *-final.cpt files)


A common directory containing toppar files (*.itp) is included in a separate archive (poly-c36-opc.tar.gz).

This dataset is part of a series of uploads collecting research data used to prepare the publiaction:"Interactions of ultra-fine polystyrene nanoparticles with lung surfactant monolayers and bilayers: A combined molecular dynamics and experimental study"By: Franciszek Włodek, Wojciech Pajerski, Agnieszka Olżyńska, Katarina Vazdar, Petro Khoroshyy, Lukasz Cwiklik, Anna Stachowicz-KuśnierzSubmitted to Journal of Hazardous Materials, July 2025

All records connected with this publication include:



Simulations of clean DPPC:POPC 1:1 monolayers at varying surface pressureDOI: 10.5281/zenodo.15879042

Simulations of DPPC:POPC 1:1 monolayers with polystyrene chains of 20, 50, and 90 repeat units at varying surface pressureDOI: 10.5281/zenodo.15782163

Simulations of clean DPPC:POPC:POPG:CHOL 10:5:3:2 monolayers at varying surface pressureDOI: 10.5281/zenodo.15984151

Simulations of DPPC:POPC:POPG:CHOL 10:5:3:2 monolayers with polystyrene chains of 20, 50, and 90 repeat units at varying surface pressureDOI: 10.5281/zenodo.15847713

Simulations of clean DPPC:POPC:POPG:CHOL 10:5:3:2 bilayers of 128 and 256 lipids/leafletDOI: 10.5281/zenodo.15983030

Simulations of DPPC:POPC:POPG:CHOL 10:5:3:2 bilayers of 128 and 256 lipids/leaflet with polystyrene chains of 20, 50, and 90 repeat unitsDOI: 10.5281/zenodo.15862877

Experimental dataDOI: 10.5281/zenodo.16421262
DOI: 10.3535/a28-lad-19m
title: Thymus praecox Opiz

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/mq7-a2m-pa6
title: Alyssum montanum L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.5281/zenodo.15983029
title: Simulations of DPPC:POPC:POPG:CHOL 10:5:3:2 bilayers of 128 and 256 lipids/leaflet

description: Molecular dynamics simulations of DPPC:POPC:POPG:CHOL 10:5:3:2 bilayers of 128 and 256 lipids/leaflet at T = 310 K, p = 1 bar.

CHARMM36 lipid force fields are used for lipids [1,2] and PS [3], OPC model [4] is used for water. Simulations are performed with GROMACS 2022 software [5]. 

Each LSbil system contains a symetric bilayer of 128 or 256 lipids/leaflet (64 or 128 DPPC, 32 or 64 POPC, 19 or 38 POPG, and 13 or 26 CHOL), neutralized with potassium ions, and placed in a box of c.a. 30 000 water molecules. Molecular dynamics parameters, which are the same for all systems, are included as a separate file (grompp310NpT.mdp) in the main directory.

The name of each archive denotes the bilayer size (128 or 256). Each bilayer system was simulated with 5 independent starting configurations. This is indicated with the systemX appendix in the archive name.

The files for each system include:



starting system configurations (*-start.gro files)

index (*.ndx) and topology (*top) files

full MD trajectories, sampled every 1 ns (*-full.xtc files), with the matching *-full.edr files

*.log files for each full simulation (200 ns), which are not concatenated, and are labelled part1, part2, part3, ...

MD trajectories for the last 100 ns of each simulation, sampled every 100 ps (*-final.xtc files), with the matching *.edr files - this simulation data was used to calculate average quantities, such as density profiles, order parameters, etc., discussed in the publication

final system configurations (*-final.gro and *-final.cpt files)


A common directory containing toppar files (*.itp) is included in a separate archive (poly-c36-opc.tar.gz).

This dataset is part of a series of uploads collecting research data used to prepare the publiaction:"Interactions of ultra-fine polystyrene nanoparticles with lung surfactant monolayers and bilayers: A combined molecular dynamics and experimental study"By: Franciszek Włodek, Wojciech Pajerski, Agnieszka Olżyńska, Katarina Vazdar, Petro Khoroshyy, Lukasz Cwiklik, Anna Stachowicz-KuśnierzSubmitted to Journal of Hazardous Materials, July 2025

All records connected with this publication include:



Simulations of clean DPPC:POPC 1:1 monolayers at varying surface pressureDOI: 10.5281/zenodo.15879042

Simulations of DPPC:POPC 1:1 monolayers with polystyrene chains of 20, 50, and 90 repeat units at varying surface pressureDOI: 10.5281/zenodo.15782163

Simulations of clean DPPC:POPC:POPG:CHOL 10:5:3:2 monolayers at varying surface pressureDOI: 10.5281/zenodo.15984151

Simulations of DPPC:POPC:POPG:CHOL 10:5:3:2 monolayers with polystyrene chains of 20, 50, and 90 repeat units at varying surface pressureDOI: 10.5281/zenodo.15847713

Simulations of clean DPPC:POPC:POPG:CHOL 10:5:3:2 bilayers of 128 and 256 lipids/leafletDOI: 10.5281/zenodo.15983030

Simulations of DPPC:POPC:POPG:CHOL 10:5:3:2 bilayers of 128 and 256 lipids/leaflet with polystyrene chains of 20, 50, and 90 repeat unitsDOI: 10.5281/zenodo.15862877

Experimental dataDOI: 10.5281/zenodo.16421262
DOI: 10.3535/kbr-zxl-hqw
title: Allium splendens Willd. ex Schult. & Schult.f.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/452-n2m-ak7
title: Stellaria laxmannii Fisch. ex Ser.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/nnj-z5g-58r
title: Erysimum odoratum Ehrh.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/fc5-bfx-hlq
title: Frankenia L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/ye3-rqe-hq6
title: Cynanchica pyrenaica subsp. cynanchica (L.) P.Caputo & Del Guacchio

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/8sg-77q-ahn
title: Galium boreale L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/ya5-a8w-3js
title: Asteraceae Dumort.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/bac-aq3-gs3
title: Erysimum odoratum Ehrh.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/na6-vct-6eh
title: Stellaria laxmannii Fisch. ex Ser.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/ayf-m6t-hdn
title: Galium odoratum (L.) Scop.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/jz7-w3v-z4r
title: Trifolium resupinatum L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/0ax-8g4-4ac
title: Draba aizoides L.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/y6j-svq-9jm
title: Linaria grandiflora Desf.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/gzh-txy-adg
title: Acantholimon manakyanii Ogan.

description: Digital Specimen for the physical specimen hosted at University of Graz.
DOI: 10.3535/n0w-raq-w1w
title: Passiflora pohlii Mast.

description: Digital Specimen for the physical specimen hosted at University of Graz.