cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2l8ng0
title: CCDC 2391602: Experimental Crystal Structure Determination

description: Related Article: I. Haseena Ismail, Marcus J. Giansiracusa, Robert W. Gable, Lars Goerigk, Colette Boskovic|2025|Inorg.Chem.|64|1085|doi:10.1021/acs.inorgchem.4c04690
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.cc2l8nq8
title: CCDC 2391610: Experimental Crystal Structure Determination

description: Related Article: Johanna Manegold, Adrian Ebisch, Klaus Eichele, Hartmut Schubert, Lars Wesemann|2025|Chem.-Eur.J.|31|e202404201|doi:10.1002/chem.202404201
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.cc2l8nr9
title: CCDC 2391611: Experimental Crystal Structure Determination

description: Related Article: Johanna Manegold, Adrian Ebisch, Klaus Eichele, Hartmut Schubert, Lars Wesemann|2025|Chem.-Eur.J.|31|e202404201|doi:10.1002/chem.202404201
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.cc2l8nsb
title: CCDC 2391612: Experimental Crystal Structure Determination

description: Related Article: Johanna Manegold, Adrian Ebisch, Klaus Eichele, Hartmut Schubert, Lars Wesemann|2025|Chem.-Eur.J.|31|e202404201|doi:10.1002/chem.202404201
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.cc2l8ntc
title: CCDC 2391613: Experimental Crystal Structure Determination

description: Related Article: Johanna Manegold, Adrian Ebisch, Klaus Eichele, Hartmut Schubert, Lars Wesemann|2025|Chem.-Eur.J.|31|e202404201|doi:10.1002/chem.202404201
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.cc2l8nvd
title: CCDC 2391614: Experimental Crystal Structure Determination

description: Related Article: Johanna Manegold, Adrian Ebisch, Klaus Eichele, Hartmut Schubert, Lars Wesemann|2025|Chem.-Eur.J.|31|e202404201|doi:10.1002/chem.202404201
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.cc2l8nwf
title: CCDC 2391615: Experimental Crystal Structure Determination

description: Related Article: Johanna Manegold, Adrian Ebisch, Klaus Eichele, Hartmut Schubert, Lars Wesemann|2025|Chem.-Eur.J.|31|e202404201|doi:10.1002/chem.202404201
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.cc2l8nxg
title: CCDC 2391616: Experimental Crystal Structure Determination

description: Related Article: Guanjie Wang, Jingxin Ding, Ji-Chun Wu, Jiamiao Jin, Xinglong Zhang, Shiqing Huang, Shichao Ren, Yonggui Robin Chi|2025|J.Am.Chem.Soc.|147|11368|doi:10.1021/jacs.5c00835
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.cc2l8nyh
title: CCDC 2391617: Experimental Crystal Structure Determination

description: Related Article: Guanjie Wang, Jingxin Ding, Ji-Chun Wu, Jiamiao Jin, Xinglong Zhang, Shiqing Huang, Shichao Ren, Yonggui Robin Chi|2025|J.Am.Chem.Soc.|147|11368|doi:10.1021/jacs.5c00835
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.cc2l8nzj
title: CCDC 2391618: Experimental Crystal Structure Determination

description: Related Article: Guanjie Wang, Jingxin Ding, Ji-Chun Wu, Jiamiao Jin, Xinglong Zhang, Shiqing Huang, Shichao Ren, Yonggui Robin Chi|2025|J.Am.Chem.Soc.|147|11368|doi:10.1021/jacs.5c00835
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.cc2l8p0l
title: CCDC 2391619: Experimental Crystal Structure Determination

description: Related Article: Guanjie Wang, Jingxin Ding, Ji-Chun Wu, Jiamiao Jin, Xinglong Zhang, Shiqing Huang, Shichao Ren, Yonggui Robin Chi|2025|J.Am.Chem.Soc.|147|11368|doi:10.1021/jacs.5c00835
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: 10.5281/zenodo.14498558
title: Otransfer_PtCeO2

description: This repository contains scripts for the preparation, simulation, and analysis of O2 uptake on Pt/CeO2-Al2O3 systems.The work employs neural network potential (NNP) models to study oxygen activation and lattice oxygen transfer dynamics across varying ceria domain sizes.



MD trajectories from annealing simulations (Geometry_relax_MD_CeO2_Al2O3.zip)

O2 uptake simulation trajectories of CeO2_Al2O3 (O2_MD_CeO2_Al2O3.zip)

O2 uptake simulation trajectories of Pt_CeO2_Al2O3 (O2_MD_Pt_CeO2_Al2O3.zip)

all python scripts for simulation of geometry optimization and MD simulations (codes.zip)
DOI: 10.5281/zenodo.17446128
title: Otransfer_PtCeO2

description: This repository contains scripts for the preparation, simulation, and analysis of O2 uptake on Pt/CeO2-Al2O3 systems.The work employs neural network potential (NNP) models to study oxygen activation and lattice oxygen transfer dynamics across varying ceria domain sizes.



MD trajectories from annealing simulations (Geometry_relax_MD_CeO2_Al2O3.zip)

O2 uptake simulation trajectories of CeO2_Al2O3 (O2_MD_CeO2_Al2O3.zip)

O2 uptake simulation trajectories of Pt_CeO2_Al2O3 (O2_MD_Pt_CeO2_Al2O3.zip)

all python scripts for simulation of geometry optimization and MD simulations (codes.zip)
DOI: 10.5517/ccdc.csd.cc2l8p1m
title: CCDC 2391620: Experimental Crystal Structure Determination

description: Related Article: Guanjie Wang, Jingxin Ding, Ji-Chun Wu, Jiamiao Jin, Xinglong Zhang, Shiqing Huang, Shichao Ren, Yonggui Robin Chi|2025|J.Am.Chem.Soc.|147|11368|doi:10.1021/jacs.5c00835
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.cc2l8pf0
title: CCDC 2391632: Experimental Crystal Structure Determination

description: Related Article: Bastian Achenbach, Christian Näther, Norbert Stock|2025|ChemRxiv|||doi:10.26434/chemrxiv-2024-cd3pj
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.cc2l8pxh
title: CCDC 2391647: Experimental Crystal Structure Determination

description: Related Article: Ilya D. Deltsov, Dmitry B. Vinogradov, Konstantin A. Monogarov, Leonid L. Fershtat|2024|J.Org.Chem.|90|733|doi:10.1021/acs.joc.4c02678
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.cc2l8q0m
title: CCDC 2391650: Experimental Crystal Structure Determination

description: Related Article: Ilya D. Deltsov, Dmitry B. Vinogradov, Konstantin A. Monogarov, Leonid L. Fershtat|2024|J.Org.Chem.|90|733|doi:10.1021/acs.joc.4c02678
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.cc2l8q3q
title: CCDC 2391653: Experimental Crystal Structure Determination

description: Related Article: Yang-rui Cui, Jian-shuo Cheng, Yuan-gang Xu, Ming Lu|2025|Energetic Materials Frontiers|||doi:10.1016/j.enmf.2025.05.004
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.cc2hwlll
title: CCDC 2320430: Experimental Crystal Structure Determination

description: Related Article: Yi An, Ru Zhou, Ningjin Zhang, Aocheng Chen, Junfei Xing, Shu Zhang, Quan Li|2025|Angew.Chem.,Int.Ed.|64|e202505774|doi:10.1002/anie.202505774
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.cc2l8qf1
title: CCDC 2391663: Experimental Crystal Structure Determination

description: Related Article: Yi An, Ru Zhou, Ningjin Zhang, Aocheng Chen, Junfei Xing, Shu Zhang, Quan Li|2025|Angew.Chem.,Int.Ed.|64|e202505774|doi:10.1002/anie.202505774
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.cc2l8qh3
title: CCDC 2391665: Experimental Crystal Structure Determination

description: Related Article: Yi An, Ru Zhou, Ningjin Zhang, Aocheng Chen, Junfei Xing, Shu Zhang, Quan Li|2025|Angew.Chem.,Int.Ed.|64|e202505774|doi:10.1002/anie.202505774
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.cc2l8qk5
title: CCDC 2391667: Experimental Crystal Structure Determination

description: Related Article: Sakura Hiramoto, Koki Funatsu, Ryuhei Oka, Kensuke Konishi, Haruhiko Dekura, Naoya Tajima, Toshio Naito|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.cc2l8qm7
title: CCDC 2391669: Experimental Crystal Structure Determination

description: Related Article: Yi An, Ru Zhou, Ningjin Zhang, Aocheng Chen, Junfei Xing, Shu Zhang, Quan Li|2025|Angew.Chem.,Int.Ed.|64|e202505774|doi:10.1002/anie.202505774
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.cc2l8qp9
title: CCDC 2391671: Experimental Crystal Structure Determination

description: Related Article: Sakura Hiramoto, Koki Funatsu, Ryuhei Oka, Kensuke Konishi, Haruhiko Dekura, Naoya Tajima, Toshio Naito|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.cc2l8qqb
title: CCDC 2391672: Experimental Crystal Structure Determination

description: Related Article: Sakura Hiramoto, Koki Funatsu, Ryuhei Oka, Kensuke Konishi, Haruhiko Dekura, Naoya Tajima, Toshio Naito|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.cc2l8qsd
title: CCDC 2391674: Experimental Crystal Structure Determination

description: Related Article: Yi An, Ru Zhou, Ningjin Zhang, Aocheng Chen, Junfei Xing, Shu Zhang, Quan Li|2025|Angew.Chem.,Int.Ed.|64|e202505774|doi:10.1002/anie.202505774
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.cc2l8qtf
title: CCDC 2391675: Experimental Crystal Structure Determination

description: Related Article: Sakura Hiramoto, Koki Funatsu, Ryuhei Oka, Kensuke Konishi, Haruhiko Dekura, Naoya Tajima, Toshio Naito|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.cc2l8qvg
title: CCDC 2391676: Experimental Crystal Structure Determination

description: Related Article: Sakura Hiramoto, Koki Funatsu, Ryuhei Oka, Kensuke Konishi, Haruhiko Dekura, Naoya Tajima, Toshio Naito|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.cc2l8qwh
title: CCDC 2391677: Experimental Crystal Structure Determination

description: Related Article: Sakura Hiramoto, Koki Funatsu, Ryuhei Oka, Kensuke Konishi, Haruhiko Dekura, Naoya Tajima, Toshio Naito|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.cc2l8r3r
title: CCDC 2391684: Experimental Crystal Structure Determination

description: Related Article: Anastasia R. Kovrizhina, Dauren Tolegen, Dmitry I. Pavlov, Andrei S. Potapov, Andrei I. Khlebnikov|2024|Molbank|2024|M1922|doi:10.3390/M1922
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.cc2l8rg3
title: CCDC 2391695: Experimental Crystal Structure Determination

description: Related Article: Shan Zhu, Weikang Wu, Dongjing Hong, Fuxiang Chai, Zeming Huang, Xiancui Zhu, Shuangliu Zhou, and Shaowu Wang*|2024|Inorg.Chem.|63|14860|doi:10.1021/acs.inorgchem.4c00981
description: Related Article: Dongjing Hong|2024|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.cc2l8yf8
title: CCDC 2391880: Experimental Crystal Structure Determination

description: Related Article: Xu-Ling Cui, Heng Xu, Qiang-Hong Yu, Kang-Jian Yin, Shun-Ping Zhao, Rong-Yi Huang|2025|Inorg.Chim.Acta|585|122745|doi:10.1016/j.ica.2025.122745
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.cc2l6xxn
title: CCDC 2389942: Experimental Crystal Structure Determination

description: Related Article: 	Ding Yi, Liao Peiyu, Jia Jianhua, Tong Mingliang|2025|Wuji Huaxue Xuebao|41|141|doi:10.11862/CJIC.20240393
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.cc2l8rsf
title: CCDC 2391705: Experimental Crystal Structure Determination

description: Related Article: Wen-Jing Zhou, Zequn Yang, Bin Xiao|2025|ACS Catalysis|15|2150|doi:10.1021/acscatal.4c06681
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.cc2hwlnn
title: CCDC 2320432: Experimental Crystal Structure Determination

description: Related Article: Yi An, Ru Zhou, Ningjin Zhang, Aocheng Chen, Junfei Xing, Shu Zhang, Quan Li|2025|Angew.Chem.,Int.Ed.|64|e202505774|doi:10.1002/anie.202505774
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.cc2l8rvh
title: CCDC 2391707: Experimental Crystal Structure Determination

description: Related Article: Yang-rui Cui, Jian-shuo Cheng, Yuan-gang Xu, Ming Lu|2025|Energetic Materials Frontiers|||doi:10.1016/j.enmf.2025.05.004
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.cc2hwm23
title: CCDC 2320445: Experimental Crystal Structure Determination

description: Related Article: Yi An, Ru Zhou, Ningjin Zhang, Aocheng Chen, Junfei Xing, Shu Zhang, Quan Li|2025|Angew.Chem.,Int.Ed.|64|e202505774|doi:10.1002/anie.202505774
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.