cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1k8p4n
title: CCDC 1438311: Experimental Crystal Structure Determination

description: Related Article: Michael R. Chapman, Susan E. Henkelis, Nikil Kapur, Bao N. Nguyen, Charlotte E. Willans|2016|ChemistryOpen|5|351|doi:10.1002/open.201600019
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.cc1k8p5p
title: CCDC 1438312: Experimental Crystal Structure Determination

description: Related Article: Michael R. Chapman, Susan E. Henkelis, Nikil Kapur, Bao N. Nguyen, Charlotte E. Willans|2016|ChemistryOpen|5|351|doi:10.1002/open.201600019
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.cc1k8p6q
title: CCDC 1438313: Experimental Crystal Structure Determination

description: Related Article: Michael R. Chapman, Susan E. Henkelis, Nikil Kapur, Bao N. Nguyen, Charlotte E. Willans|2016|ChemistryOpen|5|351|doi:10.1002/open.201600019
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.cc1k8p7r
title: CCDC 1438314: Experimental Crystal Structure Determination

description: Related Article: Michael R. Chapman, Susan E. Henkelis, Nikil Kapur, Bao N. Nguyen, Charlotte E. Willans|2016|ChemistryOpen|5|351|doi:10.1002/open.201600019
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: 10.24435/materialscloud:8x-m5
title: Magnon-phonon interactions from first principles

description: In this paper, we show many-body calculations of magnon-phonon (mag-ph) coupling based on the ab initio Bethe-Salpeter equation. We derive expressions for mag-ph coupling matrices and compute them in 2D ferromagnets, focusing on hydrogenated graphene and monolayer CrI3. Our analysis shows that electron-phonon (e-ph) and mag-ph interactions differ significantly, where modes with weak e-ph coupling can exhibit strong mag-ph coupling (and vice versa), and reveals which phonon modes couple more strongly with magnons. In both materials studied here, the inelastic magnon relaxation times decrease abruptly above the threshold for emission of strongly coupled phonons, revealing a low-energy window where magnons are long-lived. Averaging over this window, we compute the temperature-dependent magnon mean-free path, a key figure of merit for spintronics, entirely from first principles. The theory and computational tools shown in this work enable studies of magnon interactions, scattering, and dynamics in generic materials, advancing the design of magnetic systems and magnon- and spin-based devices.

This archive include the necessary inputs for DFT, DFPT in Quantum Espresso, and GW-BSE in Yambo code. Since the routine for magnon-phonon coupling is not published, we provided the raw data files used for the figures in our paper as the reference.
DOI: 10.24435/materialscloud:rg-mb
title: Magnon-phonon interactions from first principles

description: In this paper, we show many-body calculations of magnon-phonon (mag-ph) coupling based on the ab initio Bethe-Salpeter equation. We derive expressions for mag-ph coupling matrices and compute them in 2D ferromagnets, focusing on hydrogenated graphene and monolayer CrI3. Our analysis shows that electron-phonon (e-ph) and mag-ph interactions differ significantly, where modes with weak e-ph coupling can exhibit strong mag-ph coupling (and vice versa), and reveals which phonon modes couple more strongly with magnons. In both materials studied here, the inelastic magnon relaxation times decrease abruptly above the threshold for emission of strongly coupled phonons, revealing a low-energy window where magnons are long-lived. Averaging over this window, we compute the temperature-dependent magnon mean-free path, a key figure of merit for spintronics, entirely from first principles. The theory and computational tools shown in this work enable studies of magnon interactions, scattering, and dynamics in generic materials, advancing the design of magnetic systems and magnon- and spin-based devices.

This archive include the necessary inputs for DFT, DFPT in Quantum Espresso, and GW-BSE in Yambo code. Since the routine for magnon-phonon coupling is not published, we provided the raw data files used for the figures in our paper as the reference.
DOI: 10.5517/ccdc.csd.cc1k8p8s
title: CCDC 1438315: Experimental Crystal Structure Determination

description: Related Article: Michael R. Chapman, Susan E. Henkelis, Nikil Kapur, Bao N. Nguyen, Charlotte E. Willans|2016|ChemistryOpen|5|351|doi:10.1002/open.201600019
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.cc1k8p9t
title: CCDC 1438316: Experimental Crystal Structure Determination

description: Related Article: Michael R. Chapman, Susan E. Henkelis, Nikil Kapur, Bao N. Nguyen, Charlotte E. Willans|2016|ChemistryOpen|5|351|doi:10.1002/open.201600019
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.cc1k8pbv
title: CCDC 1438317: Experimental Crystal Structure Determination

description: Related Article: Michael R. Chapman, Susan E. Henkelis, Nikil Kapur, Bao N. Nguyen, Charlotte E. Willans|2016|ChemistryOpen|5|351|doi:10.1002/open.201600019
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.cc1k8pcw
title: CCDC 1438318: Experimental Crystal Structure Determination

description: Related Article: Michael R. Chapman, Susan E. Henkelis, Nikil Kapur, Bao N. Nguyen, Charlotte E. Willans|2016|ChemistryOpen|5|351|doi:10.1002/open.201600019
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.cc1k8pdx
title: CCDC 1438319: Experimental Crystal Structure Determination

description: Related Article: Michael R. Chapman, Susan E. Henkelis, Nikil Kapur, Bao N. Nguyen, Charlotte E. Willans|2016|ChemistryOpen|5|351|doi:10.1002/open.201600019
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.cc1k8pfy
title: CCDC 1438320: Experimental Crystal Structure Determination

description: Related Article: Michael R. Chapman, Susan E. Henkelis, Nikil Kapur, Bao N. Nguyen, Charlotte E. Willans|2016|ChemistryOpen|5|351|doi:10.1002/open.201600019
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: 10.25505/fiz.icsd.cc1k8pxf
title: CSD 1438335: Experimental Crystal Structure Determination

description: Related Article: A.V. Hoffmann, V. Hlukhyy, T.F. Fässler|2015|Acta Crystallogr.,Sect.E:Cryst.Commun.|71|1548|doi:10.1107/S2056989015022367
description: An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the joint CCDC and FIZ Karlsruhe Access Structures service and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/cc1k8pvc
title: CCDC 1438333: Experimental Crystal Structure Determination

description: Related Article: Alan Ferguson, Lujia Liu, Stefanus J. Tapperwijn, David Perl, Francois-Xavier Coudert, Stijn Van Cleuvenbergen, Thierry Verbiest, Monique A. van der Veen, Shane G. Telfer|2016|Nature Chemistry|8|250|doi:10.1038/nchem.2430
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.cc1k8ph0
title: CCDC 1438322: Experimental Crystal Structure Determination

description: Related Article: Yong-Jin Wu, Jason Guernon, Hyunsoo Park, and Lorin A. Thompson|2016|J.Org.Chem.|81|3386|doi:10.1021/acs.joc.5b02705
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.cc1k8pj1
title: CCDC 1438323: Experimental Crystal Structure Determination

description: Related Article: Yong-Jin Wu, Jason Guernon, Hyunsoo Park, and Lorin A. Thompson|2016|J.Org.Chem.|81|3386|doi:10.1021/acs.joc.5b02705
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.cc1k8pn5
title: CCDC 1438327: Experimental Crystal Structure Determination

description: Related Article: Justin B. Diccianni, Chunhua Hu and Tianning Diao|2016|Angew.Chem.,Int.Ed.|55|7534|doi:10.1002/anie.201602566
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.cc1k8pp6
title: CCDC 1438328: Experimental Crystal Structure Determination

description: Related Article: Justin B. Diccianni, Chunhua Hu and Tianning Diao|2016|Angew.Chem.,Int.Ed.|55|7534|doi:10.1002/anie.201602566
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.cc1k8pq7
title: CCDC 1438329: Experimental Crystal Structure Determination

description: Related Article: Justin B. Diccianni, Chunhua Hu and Tianning Diao|2016|Angew.Chem.,Int.Ed.|55|7534|doi:10.1002/anie.201602566
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/cc1k8q8t
title: CCDC 1438346: Experimental Crystal Structure Determination

description: Related Article: Alan Ferguson, Lujia Liu, Stefanus J. Tapperwijn, David Perl, Francois-Xavier Coudert, Stijn Van Cleuvenbergen, Thierry Verbiest, Monique A. van der Veen, Shane G. Telfer|2016|Nature Chemistry|8|250|doi:10.1038/nchem.2430
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.cc1k8pr8
title: CCDC 1438330: Experimental Crystal Structure Determination

description: Related Article: Justin B. Diccianni, Chunhua Hu and Tianning Diao|2016|Angew.Chem.,Int.Ed.|55|7534|doi:10.1002/anie.201602566
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.cc1k8mct
title: CCDC 1438256: Experimental Crystal Structure Determination

description: Related Article: Hailong Wang, Hui Wu, Jinglan Kan, Ganggang Chang, Zizhu Yao, Bin Li, Wei Zhou, Shengchang Xiang, John Cong-Gui Zhao, Banglin Chen|2017|J.Mater.Chem.A|5|8292|doi:10.1039/C7TA01364G
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.cc1k8mdv
title: CCDC 1438257: Experimental Crystal Structure Determination

description: Related Article: Hailong Wang, Hui Wu, Jinglan Kan, Ganggang Chang, Zizhu Yao, Bin Li, Wei Zhou, Shengchang Xiang, John Cong-Gui Zhao, Banglin Chen|2017|J.Mater.Chem.A|5|8292|doi:10.1039/C7TA01364G
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.cc1k8pzh
title: CCDC 1438337: Experimental Crystal Structure Determination

description: Related Article: Naoki Okamura, Taiyo Nakamura, Shigeyuki Yagi, Takeshi Maeda, Hiroyuki Nakazumi, Hideki Fujiwara, Shiro Koseki|2016|RSC Advances|6|51435|doi:10.1039/C6RA09385J
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.cc1k8q0k
title: CCDC 1438338: Experimental Crystal Structure Determination

description: Related Article: Naoki Okamura, Taiyo Nakamura, Shigeyuki Yagi, Takeshi Maeda, Hiroyuki Nakazumi, Hideki Fujiwara, Shiro Koseki|2016|RSC Advances|6|51435|doi:10.1039/C6RA09385J
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/cc1250r0
title: CCDC 987931: Experimental Crystal Structure Determination

description: Related Article: Yu Huo, Dandan Li, Rong Wan, Pengtao Ma, Dongdi Zhang, Jingyang Niu, Jingping Wang|2015|RSC Advances|5|106077|doi:10.1039/C5RA20806H
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.cc1k8q7s
title: CCDC 1438345: Experimental Crystal Structure Determination

description: Related Article: M. Al Hareri, E. L. Gavey, J. Regier, Z. Ras Ali, L. D. Carlos, R. A. S. Ferreira, M. Pilkington|2016|Chem.Commun.|52|11335|doi:10.1039/C6CC03578G
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/cc1250t2
title: CCDC 987933: Experimental Crystal Structure Determination

description: Related Article: Yu Huo, Dandan Li, Rong Wan, Pengtao Ma, Dongdi Zhang, Jingyang Niu, Jingping Wang|2015|RSC Advances|5|106077|doi:10.1039/C5RA20806H
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/cc1250v3
title: CCDC 987934: Experimental Crystal Structure Determination

description: Related Article: Yu Huo, Dandan Li, Rong Wan, Pengtao Ma, Dongdi Zhang, Jingyang Niu, Jingping Wang|2015|RSC Advances|5|106077|doi:10.1039/C5RA20806H
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.cc1k8q9v
title: CCDC 1438347: Experimental Crystal Structure Determination

description: Related Article: Neeraj Rastogi, Nidhi Tyagi, Ovender Singh, B.S. Hemanth Kumar, Udai P. Singh, Kaushik Ghosh, Raja Roy|2017|J.Inorg.Biochem.|177|76|doi:10.1016/j.jinorgbio.2017.08.007
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.cc1k8qbw
title: CCDC 1438348: Experimental Crystal Structure Determination

description: Related Article: Neeraj Rastogi, Nidhi Tyagi, Ovender Singh, B.S. Hemanth Kumar, Udai P. Singh, Kaushik Ghosh, Raja Roy|2017|J.Inorg.Biochem.|177|76|doi:10.1016/j.jinorgbio.2017.08.007
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/cc1k9j1f
title: CCDC 1439114: Experimental Crystal Structure Determination

description: Related Article: Elsa Roedern and Torben R. Jensen|2015|Inorg.Chem.|54|10477|doi:10.1021/acs.inorgchem.5b01959
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.cc1k8qh1
title: CCDC 1438353: Experimental Crystal Structure Determination

description: Related Article: Maryam Moeinian, Kamran Akhbari, Satoshi Kawata, Ryuta Ishikawa|2016|RSC Advances|6|82447|doi:10.1039/C6RA09423F
description: Related Article: Maryam Moeinian, Kamran Akhbari, Jaursup Boonmak, Sujittra Youngme|2016|Polyhedron|118|6|doi:10.1016/j.poly.2016.07.039
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/cc1k9j2g
title: CCDC 1439115: Experimental Crystal Structure Determination

description: Related Article: Elsa Roedern and Torben R. Jensen|2015|Inorg.Chem.|54|10477|doi:10.1021/acs.inorgchem.5b01959
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/cc1k9j3h
title: CCDC 1439116: Experimental Crystal Structure Determination

description: Related Article: Elsa Roedern and Torben R. Jensen|2015|Inorg.Chem.|54|10477|doi:10.1021/acs.inorgchem.5b01959
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.