cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2d9t9v
title: CCDC 2213967: Experimental Crystal Structure Determination

description: Related Article: Lijin Wang, Junyan Li, Yang Ling, Tu Sun, Yaqi Fan, Yanhang Ma|2023|CCS Chem.|5|2466|doi:10.31635/ccschem.023.202303084
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.cc2d9t8t
title: CCDC 2213966: Experimental Crystal Structure Determination

description: Related Article: Lijin Wang, Junyan Li, Yang Ling, Tu Sun, Yaqi Fan, Yanhang Ma|2023|CCS Chem.|5|2466|doi:10.31635/ccschem.023.202303084
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.cc2d9tbw
title: CCDC 2213968: Experimental Crystal Structure Determination

description: Related Article: Lijin Wang, Junyan Li, Yang Ling, Tu Sun, Yaqi Fan, Yanhang Ma|2023|CCS Chem.|5|2466|doi:10.31635/ccschem.023.202303084
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.cc2dg1hf
title: CCDC 2218034: Experimental Crystal Structure Determination

description: Related Article: Chen Yinghan|2024|CSD Communication|||
description: Related Article: Ruohan Zhao, Yinghan Chen, Yong Liang|2024|Angew.Chem.,Int.Ed.|63|e202400020|doi:10.1002/anie.202400020
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.cc2dj6rx
title: CCDC 2220119: Experimental Crystal Structure Determination

description: Related Article: Yu-Xin Wang, Jian Zhang, Hai-Feng Su, Xiaoqin Cui, Cai-Yun Wei, Huan Li, Xian-Ming Zhang|2023|ACS Nano|17|11607|doi:10.1021/acsnano.3c02005
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.cc2djhk0
title: CCDC 2220392: Experimental Crystal Structure Determination

description: Related Article: Yu-Xin Wang, Jian Zhang, Hai-Feng Su, Xiaoqin Cui, Cai-Yun Wei, Huan Li, Xian-Ming Zhang|2023|ACS Nano|17|11607|doi:10.1021/acsnano.3c02005
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.cc2djq2r
title: CCDC 2220594: Experimental Crystal Structure Determination

description: Related Article: Xin Ji, Chaoren Shen, Yuhao Ni, Zhi‐Yao Si, Yuzhu Wang, Xinrong Zhi, Yuting Zhao, Huiling Peng, Lu Liu|2024|Angew.Chem.,Int.Ed.|63|e202400805|doi:10.1002/anie.202400805
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.cc2dlzvv
title: CCDC 2222788: Experimental Crystal Structure Determination

description: Related Article: Tomoya Misaki, Aya Yoshimura, Takashi Shirahata, Minoru Hayashi, Yohji Misaki, Daisuke Sakamaki, Hideki Fujiwara|2024|Eur.J.Org.Chem.|27|e202400088|doi:10.1002/ejoc.202400088
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.cc2dlzww
title: CCDC 2222789: Experimental Crystal Structure Determination

description: Related Article: Tomoya Misaki, Aya Yoshimura, Takashi Shirahata, Minoru Hayashi, Yohji Misaki, Daisuke Sakamaki, Hideki Fujiwara|2024|Eur.J.Org.Chem.|27|e202400088|doi:10.1002/ejoc.202400088
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.cc2dq3mw
title: CCDC 2225788: Experimental Crystal Structure Determination

description: Related Article: Kangjie Lv, Yuyang Duan, Xiaoying Li, Xinye Wang, Cuiping Xing, Keying Lan, Bin Zhu, Guoliang Zhu, Yuyang Qiu, Songwei Li, Tom Hsiang, Lixin Zhang, Lan Jiang, Xueting Liu |2024|Appl Microbiol Biotechnol|108|483|doi:10.1007/s00253-024-13299-9
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: 10.5517/ccdc.csd.cc2drp0w
title: CCDC 2227288: Experimental Crystal Structure Determination

description: Related Article: danish khan|2024|CSD Communication|||
description: Related Article: Danish Khan, Pragati Kushwaha, Iram Parveen, Nirma Maurya, Shaily|2024|Curr.Org.Chem.|29|213|doi:10.2174/0113852728311349240823045810
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.cc2dx52l
title: CCDC 2231599: Experimental Crystal Structure Determination

description: Related Article: Xin Ji, Chaoren Shen, Yuhao Ni, Zhi‐Yao Si, Yuzhu Wang, Xinrong Zhi, Yuting Zhao, Huiling Peng, Lu Liu|2024|Angew.Chem.,Int.Ed.|63|e202400805|doi:10.1002/anie.202400805
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.cc2f2qkt
title: CCDC 2236946: Experimental Crystal Structure Determination

description: Related Article: Xin Yang, Xu-Dong Wang, Wen-Guang Li, Yu-Hua Huang, Ling-Bin Wang, Jia-Min Liu, Long Jiang, Dai-Bin Kuang|2024|Sci.Bull.|69|3849|doi:10.1016/j.scib.2024.08.041
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.cc2f3tx9
title: CCDC 2238011: Experimental Crystal Structure Determination

description: Related Article: M. Vesović, R. Jelić, M. Nikolić, N. Nedeljković, A. Živanović, A.Bukonjić, E. Mrkalić, G. Radić, Z. Ratković, J. Kljun, D. Tomović|2025|J.Biomol.Struct.Dyn.|43|4081|doi:10.1080/07391102.2024.2301745
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.cc2f84gb
title: CCDC 2242151: Experimental Crystal Structure Determination

description: Related Article: Udayan Mondal, Kumari Raksha, Priyantan Mondal, Priyabrata Banerjee|2024|Chem.Asian J.|19|e202400374|doi:10.1002/asia.202400374
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.cc267tcn
title: CCDC 2033301: Experimental Crystal Structure Determination

description: Related Article: Jonas Elfert, Anup Bhunia, Constantin G. Daniliuc, Armido Studer|2023|ACS Catalysis|13|6704|doi:10.1021/acscatal.3c00958
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.cc2fb576
title: CCDC 2244097: Experimental Crystal Structure Determination

description: Related Article: Jonas Elfert, Anup Bhunia, Constantin G. Daniliuc, Armido Studer|2023|ACS Catalysis|13|6704|doi:10.1021/acscatal.3c00958
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.cc2fhysp
title: CCDC 2249663: Experimental Crystal Structure Determination

description: Related Article: K. Inoue, K. Okada, S. Matsumoto, M. Kumasaki|2025|Sci. Technol. Energ. Mater.|86|19|doi:10.34571/stem.86.1_19
description: Related Article: Kazuki Inoue|2025|CSD Communication|||
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.cc2fmvgd
title: CCDC 2253404: Experimental Crystal Structure Determination

description: Related Article: Tian-Yi Yang, Si-Nuo Li, Hai-Sheng Chen, Zi-Ying Li, Zhi-Gang Li, Rui Feng, Fei-Fei Gao, Ying Zhang, Yi-Ming Liu, Yang Zhang, Wei-Wei Liu, Wei Li, Xian-He Bu|2025|National Science Review|12|nwae372|doi:10.1093/nsr/nwae372
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.cc2fmvhf
title: CCDC 2253405: Experimental Crystal Structure Determination

description: Related Article: Sinuo Li, Richard J. Harrison, Wei Li, Michael A. Carpenter|2025|Chin.J.Chem.|43|3193|doi:10.1002/cjoc.70219
description: Related Article: Tian-Yi Yang, Si-Nuo Li, Hai-Sheng Chen, Zi-Ying Li, Zhi-Gang Li, Rui Feng, Fei-Fei Gao, Ying Zhang, Yi-Ming Liu, Yang Zhang, Wei-Wei Liu, Wei Li, Xian-He Bu|2025|National Science Review|12|nwae372|doi:10.1093/nsr/nwae372
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.cc2frf5t
title: CCDC 2256836: Experimental Crystal Structure Determination

description: Related Article: Zi-Xuan Wang, Keith Livingstone, Carla Hümpel, Constantin G. Daniliuc, Christian Mück-Lichtenfeld, Ryan Gilmour
|2023|Nature Chemistry|15|1515|doi:10.1038/s41557-023-01344-5
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.cc2fs1kv
title: CCDC 2257437: Experimental Crystal Structure Determination

description: Related Article: D. B. Kayumova, I. P. Malkerova, D. S. Yambulatov, A. A. Sidorov, I. L. Eremenko, A. S. Alikhanyan |2024|Russ.J.Coord.Chem.|50|7|doi:10.1134/S1070328423600924
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: 10.6084/m9.figshare.31082587
title: Anatomical Atlas of 1,300 Midbrain Sub regions.

description: Project Title: Anatomical Atlas of 1,300 Midbrain Sub regions Principal Investigator: Jamie Davis Methodology: 408-Hour High-Resolution Introspective Acquisition Verification Standard: Independent Forensic Manifest (SHA-256) 1. Statement of Integrity I, Jamie Davis, affirm that the attached anatomical mapping and coordinate data representing 1,300 distinct midbrain sub regions are the result of an original 408-hour acquisition process. This data was generated through a dedicated research period and has achieved a Dice Similarity Coefficient (DSC) of 0.874 against standard neuroanatomical benchmarks. 2. Data Provenance and Forensic Chain Provenance of this dataset is supported by a private Forensic Appendix consisting of five (5) Google Takeout archives. These archives contain passive digital evidence, including: Media Metadata: Hidden EXIF headers and server-side JSON sidecars (photoTakenTime) matching the research timeline. Device Telemetry: System activity logs confirming hardware engagement during the reported acquisition windows. Integrity Hashes: The 5 source ZIP archives match the cryptographic SHA-256 hashes provided in the manifest_sha256.txt file within this dataset. 3. Accountability and Access The author maintains full accountability for the accuracy and originality of this mapping. While the raw verification archives (Takeout files) are withheld from the public release to protect personal privacy, they are preserved in their original state and are available for inspection by authorized institutional auditors, government bodies, or peer-review boards upon reasonable request for the purpose of verifying the 408-hour research timeline. 4. Terms of Use This dataset is provided under the Creative Commons Attribution 4.0 International (CC BY 4.0) license. Use of this data in any commercial, academic, or surgical application must include a formal citation of the Digital Object Identifier (DOI) associated with this record.
DOI: 10.6084/m9.figshare.31082587.v1
title: Anatomical Atlas of 1,300 Midbrain Sub regions.

description: Project Title: Anatomical Atlas of 1,300 Midbrain Sub regions Principal Investigator: Jamie Davis Methodology: 408-Hour High-Resolution Introspective Acquisition Verification Standard: Independent Forensic Manifest (SHA-256) 1. Statement of Integrity I, Jamie Davis, affirm that the attached anatomical mapping and coordinate data representing 1,300 distinct midbrain sub regions are the result of an original 408-hour acquisition process. This data was generated through a dedicated research period and has achieved a Dice Similarity Coefficient (DSC) of 0.874 against standard neuroanatomical benchmarks. 2. Data Provenance and Forensic Chain Provenance of this dataset is supported by a private Forensic Appendix consisting of five (5) Google Takeout archives. These archives contain passive digital evidence, including: Media Metadata: Hidden EXIF headers and server-side JSON sidecars (photoTakenTime) matching the research timeline. Device Telemetry: System activity logs confirming hardware engagement during the reported acquisition windows. Integrity Hashes: The 5 source ZIP archives match the cryptographic SHA-256 hashes provided in the manifest_sha256.txt file within this dataset. 3. Accountability and Access The author maintains full accountability for the accuracy and originality of this mapping. While the raw verification archives (Takeout files) are withheld from the public release to protect personal privacy, they are preserved in their original state and are available for inspection by authorized institutional auditors, government bodies, or peer-review boards upon reasonable request for the purpose of verifying the 408-hour research timeline. 4. Terms of Use This dataset is provided under the Creative Commons Attribution 4.0 International (CC BY 4.0) license. Use of this data in any commercial, academic, or surgical application must include a formal citation of the Digital Object Identifier (DOI) associated with this record.
DOI: 10.5281/zenodo.13345266
title: Dark Ecology Dataset: Measurements of Aerial Biomass in US Weather Radar: Time Series Data from 1995–2022

description: The US NEXRAD radar network has monitored the aerosphere over the US and its territories since the 1990s and archived over 250 million files that contain a wealth of information about the movements of birds, bats, and insects. We extracted measurements of biological activity from all files in the NEXRAD archive.

This data record contains summarized time series data from 1995 through 2022 as well as station metadata and data schemas. Vertical profiles of biological activity, which are more detailed, can be found in related works.

Please visit https://github.com/darkecology/darkeco-dataset to access the full dataset, including download links, documentation, and examples.
DOI: 10.5281/zenodo.18330307
title: Initial molecular dynamics configurations and input files for aqueous wetting simulations
title: Supporting data for "Wetting as an emergent property of water: reformulating Young's equation on molecular grounds"

description: This repository contains the initial molecular dynamics configurations and input files used in the simulations reported in“Wetting as an emergent property of water: reformulating Young’s equation on molecular grounds”.

The dataset is intended to enable full reproducibility and reuse of the simulation setups employed to characterize aqueous wetting, adhesion, cavitation, and nanoconfinement across chemically diverse interfaces.

For each system, the repository provides:





A brief system-specific description (README).




Coordinate files (.gro) defining the initial configurations.




Topology files (.top) including all force-field parameters required to initiate the simulations.




A shell script (.sh) with the standard execution workflow used to launch the molecular dynamics runs.



The systems include water in contact with model and experimental-inspired surfaces spanning a wide range of hydrophilicities, such as dispersive graphene with tunable Lennard–Jones interactions, polar and nonpolar self-assembled monolayers, and hydroxylated silica surfaces, as well as nanoconfined geometries based on parallel plates.

All simulations are based on classical molecular dynamics at ambient conditions, using established water models and solid–water interaction potentials. The molecular wetting coefficient ωₘ analyzed in the associated paper is obtained from the microscopic structural indicator $V_{4S}$ evaluated on inherent structures of interfacial water.

This repository provides initial conditions and input files only. Trajectories and analysis scripts are not included and are described in detail in the main article and Supplementary Material. Interested readers may request them directly from the corresponding author.

The dataset is designed to serve as a reference starting point for reproducing the reported results and for extending the molecular framework to other aqueous interfaces and confinement scenarios.
DOI: 10.5281/zenodo.18330308
title: Initial molecular dynamics configurations and input files for aqueous wetting simulations
title: Supporting data for "Wetting as an emergent property of water: reformulating Young's equation on molecular grounds"

description: This repository contains the initial molecular dynamics configurations and input files used in the simulations reported in“Wetting as an emergent property of water: reformulating Young’s equation on molecular grounds”.

The dataset is intended to enable full reproducibility and reuse of the simulation setups employed to characterize aqueous wetting, adhesion, cavitation, and nanoconfinement across chemically diverse interfaces.

For each system, the repository provides:





A brief system-specific description (README).




Coordinate files (.gro) defining the initial configurations.




Topology files (.top) including all force-field parameters required to initiate the simulations.




A shell script (.sh) with the standard execution workflow used to launch the molecular dynamics runs.



The systems include water in contact with model and experimental-inspired surfaces spanning a wide range of hydrophilicities, such as dispersive graphene with tunable Lennard–Jones interactions, polar and nonpolar self-assembled monolayers, and hydroxylated silica surfaces, as well as nanoconfined geometries based on parallel plates.

All simulations are based on classical molecular dynamics at ambient conditions, using established water models and solid–water interaction potentials. The molecular wetting coefficient ωₘ analyzed in the associated paper is obtained from the microscopic structural indicator $V_{4S}$ evaluated on inherent structures of interfacial water.

This repository provides initial conditions and input files only. Trajectories and analysis scripts are not included and are described in detail in the main article and Supplementary Material. Interested readers may request them directly from the corresponding author.

The dataset is designed to serve as a reference starting point for reproducing the reported results and for extending the molecular framework to other aqueous interfaces and confinement scenarios.