cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/cc1j93hf
title: CCDC 1408934: Experimental Crystal Structure Determination

description: Related Article: Irene Ara, Juan Forniés, Susana Ibáñez, Piero Mastrorilli, Stefano Todisco, Vito Gallo|2016|Dalton Trans.|45|2156|doi:10.1039/C5DT02593A
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/cc1jrzfp
title: CCDC 1423223: Experimental Crystal Structure Determination

description: Related Article: Revannath L. Sutar, Efrat Levin, Danielle Butilkov, Israel Goldberg, Ofer Reany and N. Gabriel Lemcoff|2016|Angew.Chem.,Int.Ed.|55|764|doi:10.1002/anie.201508966
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/cc1j9p7r
title: CCDC 1409484: Experimental Crystal Structure Determination

description: Related Article: Michael Wagner, Bernhard Zobel, Christina Dietz, Dieter Schollmeyer, and Klaus Jurkschat|2015|Organometallics|34|5602|doi:10.1021/acs.organomet.5b00829
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/cc1j9p8s
title: CCDC 1409485: Experimental Crystal Structure Determination

description: Related Article: Michael Wagner, Bernhard Zobel, Christina Dietz, Dieter Schollmeyer, and Klaus Jurkschat|2015|Organometallics|34|5602|doi:10.1021/acs.organomet.5b00829
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/cc1j9p9t
title: CCDC 1409486: Experimental Crystal Structure Determination

description: Related Article: Michael Wagner, Bernhard Zobel, Christina Dietz, Dieter Schollmeyer, and Klaus Jurkschat|2015|Organometallics|34|5602|doi:10.1021/acs.organomet.5b00829
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/cc1j9pbv
title: CCDC 1409487: Experimental Crystal Structure Determination

description: Related Article: Michael Wagner, Bernhard Zobel, Christina Dietz, Dieter Schollmeyer, and Klaus Jurkschat|2015|Organometallics|34|5602|doi:10.1021/acs.organomet.5b00829
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.17425101
title: Dataset of "Perovskite CsPbBr3 nanocrystals with oleic ligands grafted on ZnO surfaces: DFT study of electronic properties"

description: Semiconductor CsPbBr3-like (CPB) aggregates with narrow bandgap (about 2.5 eV) possess very fast (hundreds of picoseconds) and strong free exciton luminescence (green at the nanoscale). CPB grown on ZnO microrods showed improved photoluminescence by order of magnitude. ZnO nanomaterials (microrods, nanoparticles) have surfaces with different surface terminations. It is well known that material properties depend on the surface termination, often due to the different polarity of the surface dipoles. Therefore, in this work the impact of ZnO surface  terminations on the properties of ZnO system with semiconductor perovskite CsPbBr3-like (CPB) nanocrystals accommodated  with oleic ligands was investigated. Therefore, in this work the impact of semiconductor perovskite CsPbBr3-like (CPB) nanocrystals accommodated with oleic ligands on electronic properties of different ZnO surface terminations was investigated. Calculations by density functional theory (DFT) methods were used to understand and predict the properties of the CPB nanocrystals on ZnO surfaces. The models of nanoscale slabs of ZnO and CPB clusters with oleic ligands (OA, OAm) of 416 atoms in overall size we designed and simulated in QuantumATK software. The results on polar surfaces (Zn-face ("0001" ), O-face (0001 ̅)), and non-polar surfaces ((101 ̅0) and (112 ̅0)) were compared before and after placing CPB slab with oleic ligands (OA, OAm). On Zn-face ZnO surface the attachment of CsPbBr3 with ligands caused the increases of the band gap from 1.06 eV to 2.09 eV. On the other three ZnO surfaces the attachment of CsPbBr3 with ligands caused the decrease of the band gap. However, in all four cases after attachment of CsPbBr3 with ligands to ZnO the band gap of the structures is below 2.1 eV. The density of states analysis revealed that after placing the CsPbBr3 accommodated  with oleic ligands the energy gap between HOMO and LUMO decreases for all cases except the Zn-face. This decrease in the energy gap between HOMO and LUMO can facilitate the transfer of charge and increase the conductivity of the system.
DOI: 10.5517/cc1j9pcw
title: CCDC 1409488: Experimental Crystal Structure Determination

description: Related Article: Michael Wagner, Bernhard Zobel, Christina Dietz, Dieter Schollmeyer, and Klaus Jurkschat|2015|Organometallics|34|5602|doi:10.1021/acs.organomet.5b00829
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.17425100
title: Dataset of "Perovskite CsPbBr3 nanocrystals with oleic ligands grafted on ZnO surfaces: DFT study of electronic properties"

description: Semiconductor CsPbBr3-like (CPB) aggregates with narrow bandgap (about 2.5 eV) possess very fast (hundreds of picoseconds) and strong free exciton luminescence (green at the nanoscale). CPB grown on ZnO microrods showed improved photoluminescence by order of magnitude. ZnO nanomaterials (microrods, nanoparticles) have surfaces with different surface terminations. It is well known that material properties depend on the surface termination, often due to the different polarity of the surface dipoles. Therefore, in this work the impact of ZnO surface  terminations on the properties of ZnO system with semiconductor perovskite CsPbBr3-like (CPB) nanocrystals accommodated  with oleic ligands was investigated. Therefore, in this work the impact of semiconductor perovskite CsPbBr3-like (CPB) nanocrystals accommodated with oleic ligands on electronic properties of different ZnO surface terminations was investigated. Calculations by density functional theory (DFT) methods were used to understand and predict the properties of the CPB nanocrystals on ZnO surfaces. The models of nanoscale slabs of ZnO and CPB clusters with oleic ligands (OA, OAm) of 416 atoms in overall size we designed and simulated in QuantumATK software. The results on polar surfaces (Zn-face ("0001" ), O-face (0001 ̅)), and non-polar surfaces ((101 ̅0) and (112 ̅0)) were compared before and after placing CPB slab with oleic ligands (OA, OAm). On Zn-face ZnO surface the attachment of CsPbBr3 with ligands caused the increases of the band gap from 1.06 eV to 2.09 eV. On the other three ZnO surfaces the attachment of CsPbBr3 with ligands caused the decrease of the band gap. However, in all four cases after attachment of CsPbBr3 with ligands to ZnO the band gap of the structures is below 2.1 eV. The density of states analysis revealed that after placing the CsPbBr3 accommodated  with oleic ligands the energy gap between HOMO and LUMO decreases for all cases except the Zn-face. This decrease in the energy gap between HOMO and LUMO can facilitate the transfer of charge and increase the conductivity of the system.
DOI: 10.5517/cc13t9qy
title: CCDC 1037220: Experimental Crystal Structure Determination

description: Related Article: Giovanna Brancatelli, Giuseppe Gattuso, Silvano Geremia, Nadia Manganaro, Anna Notti, Sebastiano Pappalardo, Melchiorre F. Parisi, Ilenia Pisagatti|2015|CrystEngComm|17|7915|doi:10.1039/C5CE01558H
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/cc13wm6t
title: CCDC 1039436: Experimental Crystal Structure Determination

description: Related Article: Giovanna Brancatelli, Giuseppe Gattuso, Silvano Geremia, Nadia Manganaro, Anna Notti, Sebastiano Pappalardo, Melchiorre F. Parisi, Ilenia Pisagatti|2015|CrystEngComm|17|7915|doi:10.1039/C5CE01558H
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/cc1jrzqz
title: CCDC 1423232: Experimental Crystal Structure Determination

description: Related Article: Tobias Wombacher, Sabine Foro, Jörg J. Schneider|2016|Eur.J.Org.Chem.|2016|569|doi:10.1002/ejoc.201501228
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/cc1jrzr0
title: CCDC 1423233: Experimental Crystal Structure Determination

description: Related Article: Tobias Wombacher, Sabine Foro, Jörg J. Schneider|2016|Eur.J.Org.Chem.|2016|569|doi:10.1002/ejoc.201501228
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/cc1jrzs1
title: CCDC 1423234: Experimental Crystal Structure Determination

description: Related Article: Tobias Wombacher, Sabine Foro, Jörg J. Schneider|2016|Eur.J.Org.Chem.|2016|569|doi:10.1002/ejoc.201501228
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/cc1jrzt2
title: CCDC 1423235: Experimental Crystal Structure Determination

description: Related Article: Tobias Wombacher, Sabine Foro, Jörg J. Schneider|2016|Eur.J.Org.Chem.|2016|569|doi:10.1002/ejoc.201501228
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/cc1jrzv3
title: CCDC 1423236: Experimental Crystal Structure Determination

description: Related Article: Tobias Wombacher, Sabine Foro, Jörg J. Schneider|2016|Eur.J.Org.Chem.|2016|569|doi:10.1002/ejoc.201501228
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/cc1jrzy6
title: CCDC 1423239: Experimental Crystal Structure Determination

description: Related Article: Yinsong Zhao, Zhen He, Shiqing Li, Junbin Tang, Ge Gao, Jingbo Lan, Jingsong You|2016|Chem.Commun.|52|4613|doi:10.1039/C5CC10169G
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/cc1jrzz7
title: CCDC 1423240: Experimental Crystal Structure Determination

description: Related Article: Yinsong Zhao, Zhen He, Shiqing Li, Junbin Tang, Ge Gao, Jingbo Lan, Jingsong You|2016|Chem.Commun.|52|4613|doi:10.1039/C5CC10169G
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/cc1321lt
title: CCDC 1014865: Experimental Crystal Structure Determination

description: Related Article: Chandramohan Bathula, Poonam Dangi, Santanu Hati, Rahul Agarwal, Parthapratim Munshi, Ashutosh Singh, Shailja Singh, Subhabrata Sen|2015|New J.Chem.|39|9281|doi:10.1039/C5NJ01858G
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/cc14g2pc
title: CCDC 1056222: Experimental Crystal Structure Determination

description: Related Article: Parthapratim Munshi, Subhabrata Sen|2015|CSD Communication|||
description: Related Article: Chandramohan Bathula, Poonam Dangi, Santanu Hati, Rahul Agarwal, Parthapratim Munshi, Ashutosh Singh, Shailja Singh, Subhabrata Sen|2015|New J.Chem.|39|9281|doi:10.1039/C5NJ01858G
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.cc1js00b
title: CCDC 1423241: Experimental Crystal Structure Determination

description: Related Article: Tohru Taniguchi, Mai Asahata, Akihito Nasu, Yukatsu Shichibu, Katsuaki Konishi, Kenji Monde|2016|Chirality|28|534|doi:10.1002/chir.22610
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.cc1jgrvl
title: CCDC 1414370: Experimental Crystal Structure Determination

description: Related Article: Yunsheng Ma, Ryotaro Matsuda, Hiroshi Sato, Yuh Hijikata, Liangchun Li, Shinpei Kusaka, Mawlin Foo, Fengfeng Xue, George Akiyama, Rongxin Yuan, and Susumu Kitagawa|2015|J.Am.Chem.Soc.|137|15825|doi:10.1021/jacs.5b09666
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.cc1jgrxn
title: CCDC 1414372: Experimental Crystal Structure Determination

description: Related Article: Yunsheng Ma, Ryotaro Matsuda, Hiroshi Sato, Yuh Hijikata, Liangchun Li, Shinpei Kusaka, Mawlin Foo, Fengfeng Xue, George Akiyama, Rongxin Yuan, and Susumu Kitagawa|2015|J.Am.Chem.Soc.|137|15825|doi:10.1021/jacs.5b09666
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.cc1jgrwm
title: CCDC 1414371: Experimental Crystal Structure Determination

description: Related Article: Yunsheng Ma, Ryotaro Matsuda, Hiroshi Sato, Yuh Hijikata, Liangchun Li, Shinpei Kusaka, Mawlin Foo, Fengfeng Xue, George Akiyama, Rongxin Yuan, and Susumu Kitagawa|2015|J.Am.Chem.Soc.|137|15825|doi:10.1021/jacs.5b09666
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.cc1jgryp
title: CCDC 1414373: Experimental Crystal Structure Determination

description: Related Article: Yunsheng Ma, Ryotaro Matsuda, Hiroshi Sato, Yuh Hijikata, Liangchun Li, Shinpei Kusaka, Mawlin Foo, Fengfeng Xue, George Akiyama, Rongxin Yuan, and Susumu Kitagawa|2015|J.Am.Chem.Soc.|137|15825|doi:10.1021/jacs.5b09666
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.cc1js03f
title: CCDC 1423244: Experimental Crystal Structure Determination

description: Related Article: Bharath Kumar Momidi, Venkatadri Tekuri, Darshak R. Trivedi|2017|Spectrochim.Acta,Part A|180|175|doi:10.1016/j.saa.2017.03.010
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/cc1jczmh
title: CCDC 1411697: Experimental Crystal Structure Determination

description: Related Article: Xu Zhang, Gui Ying Dong, BaoYi Yu, Kristof Van Hecke, Guang Hua Cui|2015|Transition Met.Chem.|40|907|doi:10.1007/s11243-015-9987-1
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/cc1jdh6m
title: CCDC 1412180: Experimental Crystal Structure Determination

description: Related Article: Agata Jeziorna, Karolina Stopczyk, Ewa Skorupska, Katarzyna Luberda-Durnas, Marcin Oszajca, Wiesław Lasocha, Marcin Górecki, Jadwiga Frelek, and Marek J. Potrzebowski|2015|Cryst.Growth Des.|15|5138|doi:10.1021/acs.cgd.5b01121
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/cc1jdh5l
title: CCDC 1412179: Experimental Crystal Structure Determination

description: Related Article: Agata Jeziorna, Karolina Stopczyk, Ewa Skorupska, Katarzyna Luberda-Durnas, Marcin Oszajca, Wiesław Lasocha, Marcin Górecki, Jadwiga Frelek, and Marek J. Potrzebowski|2015|Cryst.Growth Des.|15|5138|doi:10.1021/acs.cgd.5b01121
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/cc1jdh8p
title: CCDC 1412182: Experimental Crystal Structure Determination

description: Related Article: Agata Jeziorna, Karolina Stopczyk, Ewa Skorupska, Katarzyna Luberda-Durnas, Marcin Oszajca, Wiesław Lasocha, Marcin Górecki, Jadwiga Frelek, and Marek J. Potrzebowski|2015|Cryst.Growth Des.|15|5138|doi:10.1021/acs.cgd.5b01121
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/cc1jdh7n
title: CCDC 1412181: Experimental Crystal Structure Determination

description: Related Article: Agata Jeziorna, Karolina Stopczyk, Ewa Skorupska, Katarzyna Luberda-Durnas, Marcin Oszajca, Wiesław Lasocha, Marcin Górecki, Jadwiga Frelek, and Marek J. Potrzebowski|2015|Cryst.Growth Des.|15|5138|doi:10.1021/acs.cgd.5b01121
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.