cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc28822q
title: CCDC 2093122: Experimental Crystal Structure Determination

description: Related Article: Sylvain Sudan, Damien W. Chen, Cesare Berton, Farzaneh Fadaei‐Tirani, Kay Severin|2023|Angew.Chem.,Int.Ed.|62|e202218072|doi:10.1002/anie.202218072
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.cc2898f9
title: CCDC 2094280: Experimental Crystal Structure Determination

description: Related Article: Chen Zhu, Junsheng Xin, Jing Li, Hao Li, Xi Kang, Yong Pei, Manzhou Zhu|2022|Angew.Chem.,Int.Ed.|61|e202205947|doi:10.1002/anie.202205947
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.cc2898gb
title: CCDC 2094281: Experimental Crystal Structure Determination

description: Related Article: Chen Zhu, Junsheng Xin, Jing Li, Hao Li, Xi Kang, Yong Pei, Manzhou Zhu|2022|Angew.Chem.,Int.Ed.|61|e202205947|doi:10.1002/anie.202205947
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.cc289nt2
title: CCDC 2094664: Experimental Crystal Structure Determination

description: Related Article: Valentina Ferraro, Filippo Baggio, Jesús Castro, Marco Bortoluzzi|2022|Eur.J.Inorg.Chem.|2022|e202200119|doi:10.1002/ejic.202200119
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.cc289nv3
title: CCDC 2094665: Experimental Crystal Structure Determination

description: Related Article: Valentina Ferraro, Filippo Baggio, Jesús Castro, Marco Bortoluzzi|2022|Eur.J.Inorg.Chem.|2022|e202200119|doi:10.1002/ejic.202200119
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.cc289nw4
title: CCDC 2094666: Experimental Crystal Structure Determination

description: Related Article: Valentina Ferraro, Filippo Baggio, Jesús Castro, Marco Bortoluzzi|2022|Eur.J.Inorg.Chem.|2022|e202200119|doi:10.1002/ejic.202200119
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.cc28bn1b
title: CCDC 2095601: Experimental Crystal Structure Determination

description: Related Article: Praveen N. Gunawardene, Julia Martin, Jonathan M. Wong, Zhifeng Ding, John F. Corrigan, Mark S. Workentin|2022|Angew.Chem.,Int.Ed.|61|e202205194|doi:10.1002/anie.202205194
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.cc28bn2c
title: CCDC 2095602: Experimental Crystal Structure Determination

description: Related Article: Praveen N. Gunawardene, Julia Martin, Jonathan M. Wong, Zhifeng Ding, John F. Corrigan, Mark S. Workentin|2022|Angew.Chem.,Int.Ed.|61|e202205194|doi:10.1002/anie.202205194
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.cc28bn3d
title: CCDC 2095603: Experimental Crystal Structure Determination

description: Related Article: Praveen N. Gunawardene, Julia Martin, Jonathan M. Wong, Zhifeng Ding, John F. Corrigan, Mark S. Workentin|2022|Angew.Chem.,Int.Ed.|61|e202205194|doi:10.1002/anie.202205194
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.cc28csr6
title: CCDC 2096708: Experimental Crystal Structure Determination

description: Related Article: Demeng Xie, Yingwei Wang, Xia Zhang, Zhengyan Fu, Dawen Niu|2022|Angew.Chem.,Int.Ed.|61|e202204922|doi:10.1002/anie.202204922
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.cc28d04v
title: CCDC 2096906: Experimental Crystal Structure Determination

description: Related Article: Linan Su, Dawei Yang, Yang Jiang, Yahui Li, Kai Di, Baomin Wang, Shengfa Ye, Jingping Qu|2022|Angew.Chem.,Int.Ed.|61|e202203121|doi:10.1002/anie.202203121
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: 10.25584/1970178
title: Summary Data for paper titled: Influence of soil depth, irrigation, and plant genotype on the soil microbiome, metaphenome, and carbon chemistry

description: Climate change is causing an increase in drought in many soil ecosystems and a loss of soil organic carbon. Calcareous soils may partially mitigate these losses via carbon capture and storage. Here, we aimed to determine how irrigation-supplied soil moisture and perennial plants impact biotic and abiotic soil properties that underpin deep soil carbon chemistry in an unfertilized calcareous soil. Soil was sampled up to one meter in depth from irrigated and planted field treatments and analyzed using a suite of omics and chemical analyses. Carbon cycling processes in the surface soil were dominated by plant-microbe interactions that drive organic carbon cycling, whereas inorganic carbon chemistry dominated in deeper soil layers. Both irrigation and plant cover impacted organic and inorganic carbon pools in the soil profiles. This study reveals the complex interactions between water, plants, minerals, and microorganisms that govern organic and inorganic pools of soil carbon at different depths.
DOI: 10.13139/olcf/1970187
title: OLCF Summit Supercomputer GPU Snapshots During Double-Bit Errors and Normal Operations

description: As we move into the exascale era, the power and energy footprints of high-performance computing (HPC) systems have grown significantly larger. Due to the harsh power and thermal conditions the system, components are exposed to extreme operating conditions. Operation of such modern HPC systems requires deep insights into long term system behavior to maintain its efficiency as well as its longevity. To help the HPC community to gain such insights, we provide double-bit errors using system telemetry data and logs collected from the Summit supercomputer, equipped with 27,648 Tesla V100 GPUs with 2nd-generation high-bandwidth memory (HBM2). The dataset relies on Nvidia XID records internally collected by GPU firmware at the time of failure occurrence, on the reboot-time logs of each Summit node, on node-level job scheduler records collected after each job termination, and on a 1Hz data rate from the baseboard management controllers (BMCs) of each Summit compute node using the OpenBMC event subscription protocol.
DOI: 10.11577/1970449
title: Time-resolved single-particle x-ray scattering reveals electron-density as coherent plasmonic-nanoparticle-oscillation source

description: Please check the README file for more information about the dataset.
DOI: 10.7799/1970473
title: Deep Green Unannotated Protein Structures

description: The Deep Green list is based on the identification and curation of conserved unannotated proteins in three green lineage (Viridiplantae) model organisms; Arabidopsis thaliana, Chlamydomonas reinhardtii, and Setaria viridis. Preliminary characterization of Deep Green proteins and genes was done using various informatics tools and published data sets and is presented in Knoshaug, Sun, et al., 2023, submitted. The structures of these unannotated proteins were also predicted using AlphaFold (Jumper et al., 2021). The data deposited here are the AlphaFold structural predictions having the highest pLDDT score and thus identified as the best folded structure (ranked_0). These data enable others to do in-depth structural characterizations to aid in functional characterization leading to deeper understanding of plant biology. References: Jumper, J., Evans, R., Pritzel, A., Green, T., Figurnov, M., Ronneberger, O., Tunyasuvunakool, K., Bates, R., Žídek, A., Potapenko, A., Bridgland, A., Meyer, C., Kohl, S. A. A., Ballard, A. J., Cowie, A., Romera-Paredes, B., Nikolov, S., Jain, R., Adler, J., Back, T., Petersen, S., Reiman, D., Clancy, E., Zielinski, M., Steinegger, M., Pacholska, M., Berghammer, T., Bodenstein, S., Silver, D., Vinyals, O., Senior, A. W., Kavukcuoglu, K., Kohli, P. and Hassabis, D. (2021) Highly accurate protein structure prediction with AlphaFold. Nature, 596:583-589. Knoshaug, E. P., Sun, P., Nag, A., Nguyen, H., Mattoon, E. M., Zhang, N., Liu, J., Chen, C., Cheng, J., Zhang, R., St. John, P., and Umen, J. (submitted) Identification and preliminary characterization of conserved uncharacterized proteins from Chlamydomonas reinhardtii, Arabidopsis thaliana, and Setaria viridis.
DOI: 10.6084/m9.figshare.22671013
title: Lowest Energy Conformers Dataset for Radical Polymer Design

description: This dataset contains the xyz coordinates of the lowest energy conformers (within a 6 kcal/mol energy window) for radical polymer systems, generated using the Conformer-Rotamer Ensemble Sampling Tool (CREST). The dataset covers four distinct backbones, four different radicals, and three types of spacers or non-spacers, resulting in a comprehensive exploration of conformational space. Each file in the dataset follows the naming convention: "Backbone+Spacer+Radical_InitialConfigs". The backbone abbreviations are as follows: PE: polyethylene PEO: poly(ethylene oxide) PMMA: poly(methyl methacrylate) PDMS: polydimethylsiloxane The spacer names are: Butyl OEG: ethylene glycol Phenyl The radical names are: T: TEMPO Phe: phenoxyl P: PTIO V: verdazyl Conformational sampling was performed separately for all six unique cis and trans initial configurations of the four-unit systems (named as 1111, 1112, 1122, 1211, 1212, 1221). This polymer database has been generated in conjunction with the research manuscript titled "Bridging the Monomer to Polymer Gap in Radical Polymer Design."
DOI: 10.5281/zenodo.7851393
title: original data

description: 不同级别篮球运动员罚球时视觉注意特征的实证研究数据.
DOI: 10.5281/zenodo.7851392
title: original data

description: 不同级别篮球运动员罚球时视觉注意特征的实证研究数据.
DOI: 10.5517/ccdc.csd.cc28fb8b
title: CCDC 2098181: Experimental Crystal Structure Determination

description: Related Article: Ryo Kinoshita, Fumiya Tomura, Takeshi Fujita, Junji Ichikawa|2022|Eur.J.Inorg.Chem.|2022|e202200430|doi:10.1002/ejic.202200430
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.cc28fbbd
title: CCDC 2098183: Experimental Crystal Structure Determination

description: Related Article: Ryo Kinoshita, Fumiya Tomura, Takeshi Fujita, Junji Ichikawa|2022|Eur.J.Inorg.Chem.|2022|e202200430|doi:10.1002/ejic.202200430
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.cc28fbcf
title: CCDC 2098184: Experimental Crystal Structure Determination

description: Related Article: Ryo Kinoshita, Fumiya Tomura, Takeshi Fujita, Junji Ichikawa|2022|Eur.J.Inorg.Chem.|2022|e202200430|doi:10.1002/ejic.202200430
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.cc28fbdg
title: CCDC 2098185: Experimental Crystal Structure Determination

description: Related Article: Ryo Kinoshita, Fumiya Tomura, Takeshi Fujita, Junji Ichikawa|2022|Eur.J.Inorg.Chem.|2022|e202200430|doi:10.1002/ejic.202200430
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.cc28fffl
title: CCDC 2098279: Experimental Crystal Structure Determination

description: Related Article: James Moore, Michael Dorantes, Zihan Pengmei, Jacob W. Schaffner, Samantha Apps, Carlo Alberto Gaggioli, Laura Gagliardi, David A Blank, Connie C Lu|2022|Angew.Chem.,Int.Ed.|61|e202205575|doi:10.1002/anie.202205575
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.cc28fkny
title: CCDC 2098410: Experimental Crystal Structure Determination

description: Related Article: Ana Milián, Manuel A. Fernández‐Rodríguez, Estíbaliz Merino, Juan J. Vaquero, Patricia García‐García|2022|Angew.Chem.,Int.Ed.|61|e202205651|doi:10.1002/anie.202205651
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.cc28fkv4
title: CCDC 2098416: Experimental Crystal Structure Determination

description: Related Article: Ana Milián, Manuel A. Fernández‐Rodríguez, Estíbaliz Merino, Juan J. Vaquero, Patricia García‐García|2022|Angew.Chem.,Int.Ed.|61|e202205651|doi:10.1002/anie.202205651
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.cc28flmy
title: CCDC 2098440: Experimental Crystal Structure Determination

description: Related Article: Ana Milián, Manuel A. Fernández‐Rodríguez, Estíbaliz Merino, Juan J. Vaquero, Patricia García‐García|2022|Angew.Chem.,Int.Ed.|61|e202205651|doi:10.1002/anie.202205651
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.cc26p2cc
title: CCDC 2046042: Experimental Crystal Structure Determination

description: Related Article: Jimei Zhou, Minxian Jia, Menghui Song, Zhiliang Huang, Alexander Steiner, Qidong An, Jianwei Ma, Zhiyin Guo, Qianqian Zhang, Huaming Sun, Craig Robertson, John Bacsa, Jianliang Xiao, Chaoqun Li|2022|Angew.Chem.,Int.Ed.|61|e202205983|doi:10.1002/anie.202205983
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.cc28fmdr
title: CCDC 2098464: Experimental Crystal Structure Determination

description: Related Article: Ana Milián, Manuel A. Fernández‐Rodríguez, Estíbaliz Merino, Juan J. Vaquero, Patricia García‐García|2022|Angew.Chem.,Int.Ed.|61|e202205651|doi:10.1002/anie.202205651
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.22671115
title: Nonlinear relationship between body mass index and serum uric acid: an observational and Mendelian randomization study

description: Conflicting evidence exists on the relationship between body mass index (BMI) and serum uric acid (SUA), and importantly, the causal role of BMI in SUA remains unclear. This study investigated the BMI-SUA relationship and its causality among Chinese adults.
DOI: 10.6084/m9.figshare.22671115.v5
title: Nonlinear relationship between body mass index and serum uric acid: an observational and Mendelian randomization study

description: Conflicting evidence exists on the relationship between body mass index (BMI) and serum uric acid (SUA), and importantly, the causal role of BMI in SUA remains unclear. This study investigated the BMI-SUA relationship and its causality among Chinese adults.
DOI: 10.6084/m9.figshare.22671115.v4
title: Nonlinear relationship between body mass index and serum uric acid: an observational and Mendelian randomization study

description: Conflicting evidence exists on the relationship between body mass index (BMI) and serum uric acid (SUA), and importantly, the causal role of BMI in SUA remains unclear. This study investigated the BMI-SUA relationship and its causality among Chinese adults.
DOI: 10.5517/ccdc.csd.cc28hzyq
title: CCDC 2100744: Experimental Crystal Structure Determination

description: Related Article: Andreas B. zur Bonsen, Ricardo A. Peralta, Thomas Fallon, David M. Huang, Jonathan H. George|2022|Angew.Chem.,Int.Ed.|61|e202203311|doi:10.1002/anie.202203311
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.cc28hzzr
title: CCDC 2100745: Experimental Crystal Structure Determination

description: Related Article: Andreas B. zur Bonsen, Ricardo A. Peralta, Thomas Fallon, David M. Huang, Jonathan H. George|2022|Angew.Chem.,Int.Ed.|61|e202203311|doi:10.1002/anie.202203311
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.cc28j3fc
title: CCDC 2100852: Experimental Crystal Structure Determination

description: Related Article: miao wei|2021|CSD Communication|||
description: Related Article: Wei Miao, Xing Guo, Xi Yan, Yingjian Shang, Changjiang Yu, En Dai, Ting Jiang, Erhong Hao, Lijuan Jiao|2023|Chem.-Eur.J.|29|e202203832|doi:10.1002/chem.202203832
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.cc28jbsy
title: CCDC 2101080: Experimental Crystal Structure Determination

description: Related Article: Mengyuan Wu, Yuhao He, Li Zhang, Rui Wei, Dongmin Wang, Jingjing Liu, Liu Leo Liu, Gengwen Tan|2022|Eur.J.Inorg.Chem.|2022|e202200413|doi:10.1002/ejic.202200413
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.cc28jg6h
title: CCDC 2101186: Experimental Crystal Structure Determination

description: Related Article: Hao Liang, Weicong Guo, Junxuan Li, Jijun Jiang, Jun Wang|2022|Angew.Chem.,Int.Ed.|61|e202204926|doi:10.1002/anie.202204926
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.