cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2b5m38
title: CCDC 2150349: Experimental Crystal Structure Determination

description: Related Article: Pablo Labra‐Vázquez, María E. Ochoa, Luis A. Alfonso‐Herrera, Marco A. Vera, Norberto Farfán, Rosa Santillan|2022|Eur.J.Org.Chem.|2022|10.1002/ejoc.2022003|doi:10.1002/ejoc.202200351
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.cc2b5q19
title: CCDC 2150440: Experimental Crystal Structure Determination

description: Related Article: Yuliya Goldshtein, Roman Bashkurov, Yuri Glagovsky, Natalya Fridman, Dmitry Bravo-zhivotovskii, Yitzhak Apeloig|2022|Angew.Chem.,Int.Ed.|61|e202202452|doi:10.1002/anie.202202452
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.cc2b5rv4
title: CCDC 2150496: Experimental Crystal Structure Determination

description: Related Article: Rui Guo, Haijing Xiao, Sijia Li, Yixin Luo, Jiahui Bai, Mengzhen Zhang, Yinlong Guo, Xiaotian Qi, Guozhu Zhang|2022|Angew.Chem.,Int.Ed.|61|e202208232|doi:10.1002/anie.202208232
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.cc2b5tw7
title: CCDC 2150559: Experimental Crystal Structure Determination

description: Related Article: Siriphong Somprasong, Marta Castiñeira Reis, Syuzanna R. Harutyunyan|2023|Angew.Chem.,Int.Ed.|62|e202217328|doi:10.1002/anie.202217328
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.cc2b5wdt
title: CCDC 2150606: Experimental Crystal Structure Determination

description: Related Article: Sudipta Mondal, Brigitte Schwederski, Stanislav Záliš, Wolfgang Kaim|2022|Eur.J.Inorg.Chem.|2022|e202200319|doi:10.1002/ejic.202200319
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.cc2b5wxb
title: CCDC 2150622: Experimental Crystal Structure Determination

description: Related Article: Kelsie E. Wentz, Andrew Molino, Lucas A. Freeman, Diane A. Dickie, David J. D. Wilson, Robert J. Gilliard Jr.|2023|Angew.Chem.,Int.Ed.|62|e202215772|doi:10.1002/anie.202215772
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.cc2b5wyc
title: CCDC 2150623: Experimental Crystal Structure Determination

description: Related Article: Kelsie E. Wentz, Andrew Molino, Lucas A. Freeman, Diane A. Dickie, David J. D. Wilson, Robert J. Gilliard Jr.|2023|Angew.Chem.,Int.Ed.|62|e202215772|doi:10.1002/anie.202215772
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.cc2b5wzd
title: CCDC 2150624: Experimental Crystal Structure Determination

description: Related Article: Kelsie E. Wentz, Andrew Molino, Lucas A. Freeman, Diane A. Dickie, David J. D. Wilson, Robert J. Gilliard Jr.|2023|Angew.Chem.,Int.Ed.|62|e202215772|doi:10.1002/anie.202215772
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.cc2b5x0g
title: CCDC 2150625: Experimental Crystal Structure Determination

description: Related Article: Kelsie E. Wentz, Andrew Molino, Lucas A. Freeman, Diane A. Dickie, David J. D. Wilson, Robert J. Gilliard Jr.|2023|Angew.Chem.,Int.Ed.|62|e202215772|doi:10.1002/anie.202215772
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.cc2b5x1h
title: CCDC 2150626: Experimental Crystal Structure Determination

description: Related Article: Kelsie E. Wentz, Andrew Molino, Lucas A. Freeman, Diane A. Dickie, David J. D. Wilson, Robert J. Gilliard Jr.|2023|Angew.Chem.,Int.Ed.|62|e202215772|doi:10.1002/anie.202215772
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.cc2b5xyd
title: CCDC 2150654: Experimental Crystal Structure Determination

description: Related Article: Martí Garçon, Andreas Phanopoulos, George A. Sackman, Christopher Richardson, Andrew J. P. White, Richard I. Cooper, Alison J. Edwards, Mark R. Crimmin|2022|Angew.Chem.,Int.Ed.|61|e202211948|doi:10.1002/anie.202211948
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.cc2b4z4m
title: CCDC 2149730: Experimental Crystal Structure Determination

description: Related Article: Nurbey Gulia, Jarosław Fornalski, Adrianna Gumienna, Małgorzata Ambroziak, Sławomir Szafert|2022|Chem.-Eur.J.|28|e202202449|doi:10.1002/chem.202202449
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.cc2b66b3
title: CCDC 2150914: Experimental Crystal Structure Determination

description: Related Article: Akash B. Waghamare, Ravindra K. Raut, Niranjan Patel, Moumita Majumdar|2022|Eur.J.Inorg.Chem.|2022|e202200089|doi:10.1002/ejic.202200089
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.cc2b67sl
title: CCDC 2150959: Experimental Crystal Structure Determination

description: Related Article: Andrey Petrov, Lawrence Conrad, Nathan T. Coles, Manuela Weber, Dirk Andrae, Almaz Zagidullin, Vasili Miluykov, Christian Müller|2022|Chem.-Eur.J.|28|e202203056|doi:10.1002/chem.202203056
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.cc2b684z
title: CCDC 2150970: Experimental Crystal Structure Determination

description: Related Article: Swetha Jos, Connor Szwetkowski, Carla Slebodnick, Robert Ricker, Ka Lok Chan, Wing Chun Chan, Udo Radius, Zhenyang Lin, Todd B. Marder, Webster L. Santos|2022|Chem.-Eur.J.|28|e202202349|doi:10.1002/chem.202202349
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.cc2b6850
title: CCDC 2150971: Experimental Crystal Structure Determination

description: Related Article: Swetha Jos, Connor Szwetkowski, Carla Slebodnick, Robert Ricker, Ka Lok Chan, Wing Chun Chan, Udo Radius, Zhenyang Lin, Todd B. Marder, Webster L. Santos|2022|Chem.-Eur.J.|28|e202202349|doi:10.1002/chem.202202349
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.cc2b6861
title: CCDC 2150972: Experimental Crystal Structure Determination

description: Related Article: Swetha Jos, Connor Szwetkowski, Carla Slebodnick, Robert Ricker, Ka Lok Chan, Wing Chun Chan, Udo Radius, Zhenyang Lin, Todd B. Marder, Webster L. Santos|2022|Chem.-Eur.J.|28|e202202349|doi:10.1002/chem.202202349
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.cc2b6872
title: CCDC 2150973: Experimental Crystal Structure Determination

description: Related Article: Swetha Jos, Connor Szwetkowski, Carla Slebodnick, Robert Ricker, Ka Lok Chan, Wing Chun Chan, Udo Radius, Zhenyang Lin, Todd B. Marder, Webster L. Santos|2022|Chem.-Eur.J.|28|e202202349|doi:10.1002/chem.202202349
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.cc2b68c6
title: CCDC 2150977: Experimental Crystal Structure Determination

description: Related Article: Minghui Zhu, Peixin Wang, Qinglong Zhang, Wenjun Tang, Weiwei Zi|2022|Angew.Chem.,Int.Ed.|61|e202207621|doi:10.1002/anie.202207621
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.cc2b68d7
title: CCDC 2150978: Experimental Crystal Structure Determination

description: Related Article: Minghui Zhu, Peixin Wang, Qinglong Zhang, Wenjun Tang, Weiwei Zi|2022|Angew.Chem.,Int.Ed.|61|e202207621|doi:10.1002/anie.202207621
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.cc2b6cxv
title: CCDC 2151087: Experimental Crystal Structure Determination

description: Related Article: Jiangnan Li, Gemma L. Smith, Yinlin Chen, Yujie Ma, Meredydd Kippax‐Jones, Mengtian Fan, Wanpeng Lu, Mark D. Frogley, Gianfelice Cinque, Sarah J. Day, Stephen P. Thompson, Yongqiang Cheng, Luke L. Daemen, Anibal J. Ramirez‐Cuesta, Martin Schröder, Sihai Yang|2022|Angew.Chem.,Int.Ed.|61|e202207259|doi:10.1002/anie.202207259
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.cc2b6cyw
title: CCDC 2151088: Experimental Crystal Structure Determination

description: Related Article: Jiangnan Li, Gemma L. Smith, Yinlin Chen, Yujie Ma, Meredydd Kippax‐Jones, Mengtian Fan, Wanpeng Lu, Mark D. Frogley, Gianfelice Cinque, Sarah J. Day, Stephen P. Thompson, Yongqiang Cheng, Luke L. Daemen, Anibal J. Ramirez‐Cuesta, Martin Schröder, Sihai Yang|2022|Angew.Chem.,Int.Ed.|61|e202207259|doi:10.1002/anie.202207259
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.cc2b6czx
title: CCDC 2151089: Experimental Crystal Structure Determination

description: Related Article: Jiangnan Li, Gemma L. Smith, Yinlin Chen, Yujie Ma, Meredydd Kippax‐Jones, Mengtian Fan, Wanpeng Lu, Mark D. Frogley, Gianfelice Cinque, Sarah J. Day, Stephen P. Thompson, Yongqiang Cheng, Luke L. Daemen, Anibal J. Ramirez‐Cuesta, Martin Schröder, Sihai Yang|2022|Angew.Chem.,Int.Ed.|61|e202207259|doi:10.1002/anie.202207259
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.cc2b6d0z
title: CCDC 2151090: Experimental Crystal Structure Determination

description: Related Article: Jiangnan Li, Gemma L. Smith, Yinlin Chen, Yujie Ma, Meredydd Kippax‐Jones, Mengtian Fan, Wanpeng Lu, Mark D. Frogley, Gianfelice Cinque, Sarah J. Day, Stephen P. Thompson, Yongqiang Cheng, Luke L. Daemen, Anibal J. Ramirez‐Cuesta, Martin Schröder, Sihai Yang|2022|Angew.Chem.,Int.Ed.|61|e202207259|doi:10.1002/anie.202207259
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.cc2b6d21
title: CCDC 2151092: Experimental Crystal Structure Determination

description: Related Article: Jia‐Hao Chen, Ming‐Ya Teng, Fan‐Rui Huang, Hong Song, Zhen‐Kai Wang, He‐Lin Zhuang, Yong‐Jie Wu, Xu Wu, Qi‐Jun Yao, Bing‐Feng Shi|2022|Angew.Chem.,Int.Ed.|61|e202210106|doi:10.1002/anie.202210106
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.cc2b6ddc
title: CCDC 2151102: 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.cc2b6dfd
title: CCDC 2151103: 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.cc2b6qv4
title: CCDC 2151426: Experimental Crystal Structure Determination

description: Related Article: Dipshi Singh, T. V. RajanBabu|2023|Angew.Chem.,Int.Ed.|62|e202216000|doi:10.1002/anie.202216000
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.22678540
title: Dataset for Multivariate Bitcoin Price Forecasting.

description: <em>The dataset was collected for the period spanning between 01/07/2019 and 31/12/2022.The historical Twitter volume were retrieved using ‘‘Bitcoin’’ (case insensitive) as the keyword from bitinfocharts.com. Google search volume was retrieved using library Gtrends. 2000 tweets per day using 4 times interval were crawled by employing Twitter API with the keyword “Bitcoin. The daily closing prices of Bitcoin, oil price, gold price, and U.S stock market indexes (S&P 500, NASDAQ, and Dow Jones Industrial Average) were collected using R libraries either Quantmod or Quandl. </em>
DOI: 10.5281/zenodo.7801754
title: Data for the manuscript "Ion-mediated condensation controls the mechanics of mitotic chromosomes"

description: Data accompanying the manuscript "Ion-mediated condensation controls the mechanics of mitotic chromosomes". Each folder contians data to one set of experiments together with scripts to analyse the data and produce plots.
DOI: 10.5281/zenodo.7016587
title: Global CCU scenario data

description: Scenario data generated by AIM/Technology model for the global CCU scenario analysis.
DOI: 10.5281/zenodo.7527912
title: Global CCU scenario data

description: Scenario data generated by AIM/Technology model for the global CCU scenario analysis.
DOI: 10.5281/zenodo.7016586
title: Global CCU scenario data

description: Scenario data generated by AIM/Technology model for the global CCU scenario analysis.
DOI: 10.5281/zenodo.7851215
title: Global CCU scenario data

description: Scenario data generated by AIM/Technology model for the global CCU scenario analysis.
DOI: 10.34740/kaggle/dsv/5484300
title: Elon Musk Tweets
DOI: 10.5281/zenodo.7853157
title: Inverse design of metal-organic frameworks for direct air capture of CO2 via deep reinforcement learning

description: The combination of several interesting characteristics makes metal-organic frameworks (MOFs) a highly sought-after class of nanomaterials for a broad range of applications like gas storage and separation, catalysis, drug delivery, and so on. However, the ever-expanding and nearly infinite chemical space of MOFs makes it extremely challenging to identify the most optimal materials for a given application. In this work, we present a novel approach using deep reinforcement learning for the inverse design of MOFs, our motivation being designing promising materials for the important environmental application of direct air capture of CO2 (DAC). We demonstrate that the reinforcement learning framework can successfully design MOFs with critical characteristics important for DAC. Our top-performing structures populate two separate subspaces of the MOF chemical space: the subspace with high CO2 heat of adsorption and the subspace with preferential adsorption of CO2 from humid air, with few structures having both characteristics. Our model can thus serve as an essential tool for the rational design and discovery of materials for different target properties and applications.
DOI: 10.5281/zenodo.7853156
title: Inverse design of metal-organic frameworks for direct air capture of CO2 via deep reinforcement learning

description: The combination of several interesting characteristics makes metal-organic frameworks (MOFs) a highly sought-after class of nanomaterials for a broad range of applications like gas storage and separation, catalysis, drug delivery, and so on. However, the ever-expanding and nearly infinite chemical space of MOFs makes it extremely challenging to identify the most optimal materials for a given application. In this work, we present a novel approach using deep reinforcement learning for the inverse design of MOFs, our motivation being designing promising materials for the important environmental application of direct air capture of CO2 (DAC). We demonstrate that the reinforcement learning framework can successfully design MOFs with critical characteristics important for DAC. Our top-performing structures populate two separate subspaces of the MOF chemical space: the subspace with high CO2 heat of adsorption and the subspace with preferential adsorption of CO2 from humid air, with few structures having both characteristics. Our model can thus serve as an essential tool for the rational design and discovery of materials for different target properties and applications.