cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1q6khz
title: CCDC 1585231: Experimental Crystal Structure Determination

description: Related Article: Thais C.M. Noguiera, Nathasha R.L. Correia, Alessandra C. Pinheiro, França da Costa, Maria C.S. Lourenço, Marcus V.N. de Souza, James L. Wardell, John Nicolson Low|2018|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc20nns4
title: CCDC 1866906: Experimental Crystal Structure Determination

description: Related Article: Mannar R. Maurya, Bekele Mengesha, Shailendra K. Maurya, Nidhi Sehrawat, Fernando Avecilla|2019|Inorg.Chim.Acta|486|757|doi:10.1016/j.ica.2018.11.031
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.cc212t21
title: CCDC 1879532: Experimental Crystal Structure Determination

description: Related Article: R.C. Sausa, D.N. Lastovickova, J.J. La Scala|2018|Acta Crystallogr.,Sect.E:Cryst.Commun.|74|1872|doi:10.1107/S2056989018016316
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.cc212zhm
title: CCDC 1879700: Experimental Crystal Structure Determination

description: Related Article: J.L. Wardell, M.M. Jotani, E.R.T. Tiekink|2018|Acta Crystallogr.,Sect.E:Cryst.Commun.|74|1851|doi:10.1107/S2056989018016389
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.cc2130z5
title: CCDC 1879746: Experimental Crystal Structure Determination

description: Related Article: H. Detert, P. Bachon, D. Schollmeyer|2018|IUCrData|3|x181640|doi:10.1107/S2414314618016401
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.cc21313b
title: CCDC 1879750: Experimental Crystal Structure Determination

description: Related Article: V.V. Dyakonenko, A.N. Kozachkova, N.V. Tsaryk, V.I. Pekhnyo, R.V. Lavryk|2018|Acta Crystallogr.,Sect.E:Cryst.Commun.|74|1838|doi:10.1107/S2056989018016419
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.cc2136lz
title: CCDC 1879920: Experimental Crystal Structure Determination

description: Related Article: A. Ben-Yahia, Y. El Bakri, C.-H. Lai, E.M. Essassi, J.T. Mague|2018|Acta Crystallogr.,Sect.E:Cryst.Commun.|74|1857|doi:10.1107/S205698901801647X
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.ccyvcmr
title: CCDC 889285: Experimental Crystal Structure Determination

description: Related Article: Yang-Hui Luo|2018|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.7910/dvn/hqkqcq/0tjkpn
title: did_function.R
DOI: 10.7910/dvn/hqkqcq/p4fuqw
title: pred.function.R
DOI: 10.7910/dvn/hqkqcq/rhttz6
title: reg.results.function.R
DOI: 10.7910/dvn/hqkqcq/w8c9qo
title: pre_test.tab
DOI: 10.5517/ccdc.csd.cc1q6kj0
title: CCDC 1585232: Experimental Crystal Structure Determination

description: Related Article: Thais C.M. Noguiera, Nathasha R.L. Correia, Alessandra C. Pinheiro, França da Costa, Maria C.S. Lourenço, Marcus V.N. de Souza, James L. Wardell, John Nicolson Low|2018|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.17632/92pb898nx6.1
title: Data for: Bad news is bad news - information effects and the socio-political acceptance of new technologies in electricity transmission

description: CSV-data and the R-File used for the analyses presented in the paper
DOI: 10.17632/h7v7dgj2bp.1
title: Data for: Bad news is bad news - information effects and the socio-political acceptance of new technologies in electricity transmission

description: The data set was collected in Switzerland in 2016. A trilingual survey on future energy provision in Switzerland collected 8’287 interviews from a repre-sentative sample provided by the Federal Office of Statistics; respondents where invited by postal mail to participate in the online survey. After three invitations, the response rate was at 41.7%. The data set "OHL_LUP" is a subsample of this larger sample. The 1’129 respondents (randomly drawn from the overall sample) received a module on the acceptance of (hybrid) high voltage lines.
DOI: 10.7910/dvn/r58enb/jjzvve
title: Global.txt
DOI: 10.5281/zenodo.1494800
title: Accompanying dataset for: "Flow and detailed 3D morphodynamic data from laboratory experiments of fluvial dike breaching"

description: This dataset accompanies the manuscrpit "Flow and detailed 3D morphodynamic data from laboratory experiments of fluvial dike breaching" submitted to Scientific Data.
DOI: 10.7910/dvn/r58enb/apmpnl
title: Control.txt
DOI: 10.7910/dvn/r58enb/arrso9
title: IND.txt
DOI: 10.17632/hhd3mz3myd.2
title: The first genomic study on Lake Tanganyika sprat Stolothrissa tanganicae indicates a lack of population structure in this important fisheries target
DOI: 10.5517/ccdc.csd.cc1jhpmb
title: CCDC 1415262: Experimental Crystal Structure Determination

description: Related Article: Phool Hasan, Vijay K. Pillalamarri, Babita Aneja, Mohammad Irfan, Mudsser Azam, Ahmad Perwez, Ronan Maguire, Umesh Yadava, Kevin Kavanagh, Constantin G. Daniliuc, Md Belal Ahmad, M. Moshahid A. Rizvi, Qazi Mohd Rizwanul Haq, Anthony Addlagatta, Mohammad Abid|2019|Eur.J.Med.Chem.|163|67|doi:10.1016/j.ejmech.2018.11.053
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.cc1mx90v
title: CCDC 1516737: Experimental Crystal Structure Determination

description: Related Article: Christine F. Czauderna, Alexandra M.Z. Slawin, David B. Cordes, Jarl Ivar van der Vlugt, Paul C.J. Kamer|2019|Tetrahedron|75|47|doi:10.1016/j.tet.2018.10.070
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.cc1mx91w
title: CCDC 1516738: Experimental Crystal Structure Determination

description: Related Article: Christine F. Czauderna, Alexandra M.Z. Slawin, David B. Cordes, Jarl Ivar van der Vlugt, Paul C.J. Kamer|2019|Tetrahedron|75|47|doi:10.1016/j.tet.2018.10.070
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.cc1mx92x
title: CCDC 1516739: Experimental Crystal Structure Determination

description: Related Article: Christine F. Czauderna, Alexandra M.Z. Slawin, David B. Cordes, Jarl Ivar van der Vlugt, Paul C.J. Kamer|2019|Tetrahedron|75|47|doi:10.1016/j.tet.2018.10.070
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.cc1mx93y
title: CCDC 1516740: Experimental Crystal Structure Determination

description: Related Article: Christine F. Czauderna, Alexandra M.Z. Slawin, David B. Cordes, Jarl Ivar van der Vlugt, Paul C.J. Kamer|2019|Tetrahedron|75|47|doi:10.1016/j.tet.2018.10.070
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.cc1p31sm
title: CCDC 1552070: Experimental Crystal Structure Determination

description: Related Article: Kelly E. Aldrich, Brennan S. Billow, Richard J. Staples, Aaron L. Odom|2018|Polyhedron|159|284|doi:10.1016/j.poly.2018.11.027
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.cc1p31tn
title: CCDC 1552071: Experimental Crystal Structure Determination

description: Related Article: Kelly E. Aldrich, Brennan S. Billow, Richard J. Staples, Aaron L. Odom|2018|Polyhedron|159|284|doi:10.1016/j.poly.2018.11.027
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.cc1p31vp
title: CCDC 1552072: Experimental Crystal Structure Determination

description: Related Article: Kelly E. Aldrich, Brennan S. Billow, Richard J. Staples, Aaron L. Odom|2018|Polyhedron|159|284|doi:10.1016/j.poly.2018.11.027
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.cc1p31wq
title: CCDC 1552073: Experimental Crystal Structure Determination

description: Related Article: Kelly E. Aldrich, Brennan S. Billow, Richard J. Staples, Aaron L. Odom|2018|Polyhedron|159|284|doi:10.1016/j.poly.2018.11.027
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.cc1p31xr
title: CCDC 1552074: Experimental Crystal Structure Determination

description: Related Article: Kelly E. Aldrich, Brennan S. Billow, Richard J. Staples, Aaron L. Odom|2018|Polyhedron|159|284|doi:10.1016/j.poly.2018.11.027
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.cc1p31ys
title: CCDC 1552075: Experimental Crystal Structure Determination

description: Related Article: Kelly E. Aldrich, Brennan S. Billow, Richard J. Staples, Aaron L. Odom|2018|Polyhedron|159|284|doi:10.1016/j.poly.2018.11.027
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.cc1p31zt
title: CCDC 1552076: Experimental Crystal Structure Determination

description: Related Article: Kelly E. Aldrich, Brennan S. Billow, Richard J. Staples, Aaron L. Odom|2018|Polyhedron|159|284|doi:10.1016/j.poly.2018.11.027
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.cc1p320w
title: CCDC 1552077: Experimental Crystal Structure Determination

description: Related Article: Kelly E. Aldrich, Brennan S. Billow, Richard J. Staples, Aaron L. Odom|2018|Polyhedron|159|284|doi:10.1016/j.poly.2018.11.027
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: 10.7910/dvn/efnv5j/09i2oc
title: 000_README_FRACFOCUS_L0toL4_V2.pdf
DOI: 10.7910/dvn/efnv5j/9arfnp
title: 001_FINAL_Methods Paper_V2.pdf
DOI: 10.5517/ccdc.csd.cc1p322y
title: CCDC 1552079: Experimental Crystal Structure Determination

description: Related Article: Kelly E. Aldrich, Brennan S. Billow, Richard J. Staples, Aaron L. Odom|2018|Polyhedron|159|284|doi:10.1016/j.poly.2018.11.027
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.cc20hx4l
title: CCDC 1862329: Experimental Crystal Structure Determination

description: Related Article: Vishwa Deepak Singh, Bhupendra Kumar Dwivedi, Rajendra Prasad Paitandi, Yogesh Kumar, Daya Shankar Pandey|2019|Inorg.Chim.Acta|487|24|doi:10.1016/j.ica.2018.11.030
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.cc20thw7
title: CCDC 1871559: Experimental Crystal Structure Determination

description: Related Article: Antonio Antiñolo, Miguel A. Esteruelas, Cristina García-Yebra, Jaime Martín, Enrique Oñate, Alberto Ramos|2018|Organometallics|38|310|doi:10.1021/acs.organomet.8b00727
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.cc20thx8
title: CCDC 1871560: Experimental Crystal Structure Determination

description: Related Article: Antonio Antiñolo, Miguel A. Esteruelas, Cristina García-Yebra, Jaime Martín, Enrique Oñate, Alberto Ramos|2018|Organometallics|38|310|doi:10.1021/acs.organomet.8b00727
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.cc20thy9
title: CCDC 1871561: Experimental Crystal Structure Determination

description: Related Article: Antonio Antiñolo, Miguel A. Esteruelas, Cristina García-Yebra, Jaime Martín, Enrique Oñate, Alberto Ramos|2018|Organometallics|38|310|doi:10.1021/acs.organomet.8b00727
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.cc20xzqn
title: CCDC 1874902: Experimental Crystal Structure Determination

description: Related Article: S. Lahmidi, M. El Hafi, N. kheira Sebbar, N. Abad, E.M. Essassi, J.T. Mague|2018|IUCrData|3|x181500|doi:10.1107/S2414314618015006
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: 10.7910/dvn/vm53bo/72v9rg
title: GIS Methods v2.pdf
DOI: 10.17632/9wgp6255hn.1
title: PySCF-NAO: An efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals

description: We present an algorithm and its implementation to calculate the properties of electronic excitations in molecules and clusters from first principles, using time-dependent density functional theory (TDDFT). The algorithm assumes the use of some localized functions as a basis set to represent the spatial degrees of freedom. It relies on an iterative computation of the induced density according to the Dyson-like equation for the linear response function. The current implementation is built upon so-called numerical atomic orbitals. It is suitable for a wide variety of density functional theory (DFT) software. In this work, we demonstrate TDDFT calculations starting from preceding DFT runs with SIESTA, GPAW and PySCF packages, while a coupling with the other DFT packages such as Fireball and OpenMX is planned. The mentioned packages are capable of performing ab initio molecular dynamics simulations, and the speed of our TDDFT implementation makes feasible to perform a configuration average of the optical absorption spectra. Our code is written mostly in Python language allowing for a quick and compact implementation of most numerical methods and data-managing tasks with the help of NumPy/SciPy libraries and Python intrinsic constructs. Part of the code is written in C and Fortran to achieve a competitive speed in particular sections of the algorithm. Many parts of the current algorithm and implementation are useful in other ab initio methods for electronic excited states, such as Hedin’s GW, Bethe–Salpeter equation and DFT with hybrid functionals. Corresponding proof-of-principles implementations are already part of the code.
DOI: 10.5517/ccdc.csd.cc20zl5s
title: CCDC 1876435: Experimental Crystal Structure Determination

description: Related Article: H. Zouihri, K. El Korchi, K. Yamni, N. Tijani|2018|IUCrData|3|x181540|doi:10.1107/S2414314618015407
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: 10.17632/rrxftpnt5g.1
title: Data for Animal Behaviour article: The importance of being beta: female succession in a cooperative breeder

description: The data collection methods and results derived from these data sets are available in the published manuscript. All analyses in the manuscript can be replicated from the data provided in the zip file. All data is stored in a .csv format. All data fields that represent individual meerkat identity, group identity or any other possible referential linking data has been assigned randomized dummy identifiers so these data-sets are not compatible with any other published data from the Meerkat Project.