cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc250wwz
title: CCDC 1996861: Experimental Crystal Structure Determination

description: Related Article: Jesus Campos|2021|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.cc24w9jw
title: CCDC 1992448: Experimental Crystal Structure Determination

description: Related Article: Josef T. Boronski, Ashley J. Wooles, Stephen T. Liddle|2020|Chemical Science|11|6789|doi:10.1039/D0SC02479A
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.cc25b2j4
title: CCDC 2005685: Experimental Crystal Structure Determination

description: Related Article: Anna Rempel, Soren K. Mellerup, Felipe Fantuzzi, Anselm Herzog, Andrea Deißenberger, Rüdiger Bertermann, Bernd Engels, Holger Braunschweig|2020|Chem.-Eur.J.|26|16019|doi:10.1002/chem.202002678
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.cc2535dw
title: CCDC 1999047: Experimental Crystal Structure Determination

description: Related Article: Greggory T. Kent, Jesse Murillo, Guang Wu, Skye Fortier, Trevor W. Hayton|2020|Inorg.Chem.|59|8629|doi:10.1021/acs.inorgchem.0c01224
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.cc25tvtp
title: CCDC 2020853: Experimental Crystal Structure Determination

description: Related Article: Jessica Stubbe, Nicolás I. Neuman, Ross McLellan, Michael G. Sommer, Maite Nößler, Julia Beerhues, Robert E. Mulvey, Biprajit Sarkar|2021|Angew.Chem.,Int.Ed.|60|499|doi:10.1002/anie.202013376
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.cc25k40x
title: CCDC 2012458: Experimental Crystal Structure Determination

description: Related Article: F. Schödel, H.-W. Lerner, M. Bolte|2020|IUCrData|5|x200863|doi:10.1107/S2414314620008639
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.cc267ltw
title: CCDC 2033098: Experimental Crystal Structure Determination

description: Related Article: Uwe Schmidt, Felipe Fantuzzi, Merle Arrowsmith, Alexander Hermann, Dominic Prieschl, Anna Rempel, Bernd Engels, Holger Braunschweig|2020|Chem.Commun.|56|14809|doi:10.1039/D0CC06398C
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.cc26rxjf
title: CCDC 2048775: Experimental Crystal Structure Determination

description: Related Article: Niklas Reinfandt,  Nadine Michenfelder,  Christoph Schoo,  Ravi Yadav,  Stephan Reichl,  Sergey N. Konchenko,  Andreas N. Unterreiner,  Manfred Scheer,  Peter W. Roesky|2021|Chem.-Eur.J.|27|7862|doi:10.1002/chem.202100605
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.cc28077s
title: CCDC 2085594: Experimental Crystal Structure Determination

description: Related Article: Tao He, Xiang-Jing Kong, Zhen-Xing Bian, Yong-Zheng Zhang, Guang-Rui Si, Lin-Hua Xie, Xue-Qian Wu, Hongliang Huang, Ze Chang, Xian-He Bu, Michael J. Zaworotko, Zuo-Ren Nie, Jian-Rong Li|2022|Nat.Mater|21|689|doi:10.1038/s41563-022-01237-x
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.cc28nmm6
title: CCDC 2105198: Experimental Crystal Structure Determination

description: Related Article: Xin Zhang, Liu Leo Liu|2021|Angew.Chem.,Int.Ed.|60|27062|doi:10.1002/anie.202111975
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.cc289ps2
title: CCDC 2094694: Experimental Crystal Structure Determination

description: Related Article: Niklas Reinfandt, Adrian Hauser, Luca Münzfeld, Peter W. Roesky|2022|Chemical Science|13|3363|doi:10.1039/D1SC05797A
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.cc2c095w
title: CCDC 2175027: Experimental Crystal Structure Determination

description: Related Article: Alejandra Gómez-Torres, Niki Mavragani, Alejandro Metta-Magaña, Muralee Murugesu, Skye Fortier|2022|Inorg.Chem.|61|16856|doi:10.1021/acs.inorgchem.2c02881
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.cc2c3t8l
title: CCDC 2178409: Experimental Crystal Structure Determination

description: Related Article: Ju Chen, Stephanie H. Carpenter, Taylor V. Fetrow, Joshua Mengell, Martin L. Kirk, Aaron M. Tondreau|2022|Inorg.Chem.|61|18466|doi:10.1021/acs.inorgchem.2c02675
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: 10.34740/kaggle/dsv/6398819
title: Egypt Gold Prices | Daily Updated
DOI: 10.5281/zenodo.7875755
title: Nano-structured Hydrotrope-Caged Cytochrome c with Boosted Stability in Harsh Environments: A Molecular Insight

description: The input and main output files used for the paper <em><strong>"Nanostructured Hydrotropes Caged Cytochrome c with Boosted Stability in Harsh Environments: A Molecular Insights"</strong></em> are separated in the different tar files. <strong>Contents:</strong> 00_packmol : box built using PACKMOL package for ATP, IL and ATP_IL systems 01_Build_systems : parameters and input files for WAT, ATP, IL and ATP_IL systems 02_Minimization_Equilibration_RT : minimization and equilibration inputs, restarts and output files for WAT, ATP, IL and ATP_IL systems at 300K 03_Minimization_Equilibration_HT : minimization and equilibration inputs, restarts and output files for WAT, ATP, IL and ATP_IL systems at 363.15K 04_HTMD_Cytc_WAT_RT : HTMD input, restarts and output files for Cyt c + WAT system at 300K 05_HTMD_Cytc_ATP_RT : HTMD input, restarts and output files for Cyt c + ATP system at 300K 06_HTMD_Cytc_IL_RT : HTMD input, restarts and output files for Cyt c + IL system at 300K 07_HTMD_Cytc_ATP_IL_RT : HTMD input, restarts and output files for Cyt c + ATP_IL system at 300K 08_HTMD_Cytc_WAT_HT : HTMD input, restarts and output files for Cyt c + WAT system at 363.15K 09_HTMD_Cytc_ATP_HT : HTMD input, restarts and output files for Cyt c + ATP system at 363.15K 10_HTMD_Cytc_IL_HT : HTMD input, restarts and output files for Cyt c + IL system at 363.15K 11_HTMD_Cytc_ATP_IL_HT : HTMD input, restarts and output files for Cyt c + ATP_IL system at 363.15K 12_HTMD_MD_analysis_RT : Analysis raw data for Bayesian MSM, RDF, RMSD, RMSF, H-bonds and Secondary structure changes at 300K 13_HTMD_MD_analysis_HT : Analysis raw data for Bayesian MSM, RDF, RMSD, RMSF, H-bonds and Secondary structure changes at 363.15K 14_H2O_RT : Radial Distribution Function (RDF) data for simulations in explicit water and in absence of the protein Cyt c <strong>Notes:</strong> Each folder contains INFO.md with further detailed information on respective types of data.
description: Article information: https://doi.org/10.1039/D3GC01704D
DOI: 10.5281/zenodo.7602239
title: Nano-structured Hydrotrope-Caged Cytochrome c with Boosted Stability in Harsh Environments: A Molecular Insight

description: The input and main output files used for the paper <em><strong>"Nanostructured Hydrotropes Caged Cytochrome c with Boosted Stability in Harsh Environments: A Molecular Insights"</strong></em> are separated in the different tar files. <strong>Contents:</strong> 00_packmol : box built using PACKMOL package for ATP, IL and ATP_IL systems 01_Build_systems : parameters and input files for WAT, ATP, IL and ATP_IL systems 02_Minimization_Equilibration_RT : minimization and equilibration inputs, restarts and output files for WAT, ATP, IL and ATP_IL systems at 300K 03_Minimization_Equilibration_HT : minimization and equilibration inputs, restarts and output files for WAT, ATP, IL and ATP_IL systems at 363.15K 04_HTMD_Cytc_WAT_RT : HTMD input, restarts and output files for Cyt c + WAT system at 300K 05_HTMD_Cytc_ATP_RT : HTMD input, restarts and output files for Cyt c + ATP system at 300K 06_HTMD_Cytc_IL_RT : HTMD input, restarts and output files for Cyt c + IL system at 300K 07_HTMD_Cytc_ATP_IL_RT : HTMD input, restarts and output files for Cyt c + ATP_IL system at 300K 08_HTMD_Cytc_WAT_HT : HTMD input, restarts and output files for Cyt c + WAT system at 363.15K 09_HTMD_Cytc_ATP_HT : HTMD input, restarts and output files for Cyt c + ATP system at 363.15K 10_HTMD_Cytc_IL_HT : HTMD input, restarts and output files for Cyt c + IL system at 363.15K 11_HTMD_Cytc_ATP_IL_HT : HTMD input, restarts and output files for Cyt c + ATP_IL system at 363.15K 12_HTMD_MD_analysis_RT : Analysis raw data for Bayesian MSM, RDF, RMSD, RMSF, H-bonds and Secondary structure changes at 300K 13_HTMD_MD_analysis_HT : Analysis raw data for Bayesian MSM, RDF, RMSD, RMSF, H-bonds and Secondary structure changes at 363.15K 14_H2O_RT : Radial Distribution Function (RDF) data for simulations in explicit water and in absence of the protein Cyt c <strong>Notes:</strong> Each folder contains INFO.md with further detailed information on respective types of data.
description: Article information: https://doi.org/10.1039/D3GC01704D
DOI: 10.6084/m9.figshare.24072339
title: List of 50 SNP markers

description: Here we have provided the list of list of the 50 highly informative SNP markers used for routine breeding activities.
DOI: 10.6084/m9.figshare.24072339.v1
title: List of 50 SNP markers

description: Here we have provided the list of list of the 50 highly informative SNP markers used for routine breeding activities.
DOI: 10.5281/zenodo.8307976
title: Model and Experimental Data

description: 修正岩石断裂面接触模型的数值和实验室数据
DOI: 10.5281/zenodo.8307975
title: Model and Experimental Data

description: 修正岩石断裂面接触模型的数值和实验室数据
DOI: 10.5281/zenodo.8305167
title: H2020 ENODISE: ONERA Numerical Aeroacoustic Database Configuration B1

description: The ONERA numerical database on configuration B1 deals with the scattering effects of 3 side-by-side puller propellers installed upstream a wing profile in a flow, using an in-house 3-steps-chaining-method. The aim of this work has been to evaluate the ability of the method to predict the scattering effects on the sound pressure level and its directivity. <br> The two operating points that have been studied are:<br> • U∞ = 30 m/s, J = 0.8, AoA = 2°, with a blade phase-angle Φ=0° between the middle and the side propellers<br> • U∞ = 30 m/s, J = 0.8, AoA = 2°, with a blade phase-angle Φ=10° between the middle and the side propellers The present configuration follows the one described in TUD experimental contribution for configuration B1. A synthetized description of the numerical method including some important details and results will be included in the file ONERA_B1_configuration.pptx. The ONERA database contains numerical results about aerodynamic performances (thrust, torque and efficiency). It also includes pressure and sound pressure levels on the arcs microphones positions of TUD experimental configuration.<br> Datas are stored in .dat and .plt format files.
DOI: 10.5281/zenodo.8305166
title: H2020 ENODISE: ONERA Numerical Aeroacoustic Database Configuration B1

description: The ONERA numerical database on configuration B1 deals with the scattering effects of 3 side-by-side puller propellers installed upstream a wing profile in a flow, using an in-house 3-steps-chaining-method. The aim of this work has been to evaluate the ability of the method to predict the scattering effects on the sound pressure level and its directivity. <br> The two operating points that have been studied are:<br> • U∞ = 30 m/s, J = 0.8, AoA = 2°, with a blade phase-angle Φ=0° between the middle and the side propellers<br> • U∞ = 30 m/s, J = 0.8, AoA = 2°, with a blade phase-angle Φ=10° between the middle and the side propellers The present configuration follows the one described in TUD experimental contribution for configuration B1. A synthetized description of the numerical method including some important details and results will be included in the file ONERA_B1_configuration.pptx. The ONERA database contains numerical results about aerodynamic performances (thrust, torque and efficiency). It also includes pressure and sound pressure levels on the arcs microphones positions of TUD experimental configuration.<br> Data are stored in .dat and .plt format files.
DOI: 10.5281/zenodo.8308001
title: H2020 ENODISE: ONERA Numerical Aeroacoustic Database Configuration B1

description: The ONERA numerical database on configuration B1 deals with the scattering effects of 3 side-by-side puller propellers installed upstream a wing profile in a flow, using an in-house 3-steps-chaining-method. The aim of this work has been to evaluate the ability of the method to predict the scattering effects on the sound pressure level and its directivity. <br> The two operating points that have been studied are:<br> • U∞ = 30 m/s, J = 0.8, AoA = 2°, with a blade phase-angle Φ=0° between the middle and the side propellers<br> • U∞ = 30 m/s, J = 0.8, AoA = 2°, with a blade phase-angle Φ=10° between the middle and the side propellers The present configuration follows the one described in TUD experimental contribution for configuration B1. A synthetized description of the numerical method including some important details and results will be included in the file ONERA_B1_configuration.pptx. The ONERA database contains numerical results about aerodynamic performances (thrust, torque and efficiency). It also includes pressure and sound pressure levels on the arcs microphones positions of TUD experimental configuration.<br> Data are stored in .dat and .plt format files.
DOI: 10.6084/m9.figshare.13181310
title: Drinking-water nitrate and cancer risk: A systematic review and meta-analysis

description: Nitrate is an inorganic compound that occurs naturally in all surface and groundwater, although higher concentrations tend to occur only where fertilizers are used on the land. The regulatory limit for nitrate in public drinking water supplies was set to protect against infant methemoglobinemia, but other health effects were not considered. Risk of specific cancers and congenital disabilities may be increased when the nitrate is ingested, and nitrate is reduced to nitrite, which can react with amines and amides by nitrosation to form N-nitroso compounds which are known animal carcinogens. This study aims to evaluate the association between nitrate ingested through drinking water and the risk of developing cancers in humans. We performed a systematic review following PRISMA and MOOSE guidelines. A literature search was performed using PubMed, EMBASE, the Cochrane Library databases, Web of Science and Google Scholars in the time-frame from their inception to January 2020, for potentially eligible publications. STATA version 12.0 was used to conduct meta-regression and a two-stage meta-analysis. A total of 48 articles with 13 different cancer sites were used for analysis. The meta-regression analysis showed stomach cancer had an association with the median dosage of nitrate from drinking water (t = 3.98, p = 0.0001, and adjusted R-squared = 50.61%), other types of cancers didn’t show any association. The first stage of meta-analysis showed there was an association only between the risk of brain cancer & glioma (OR = 1.15, 95% CI: 1.06, 1.24) and colon cancer (OR = 1.11, 95% CI: 1.04, 1.17) and nitrate consumption in the analysis comparing the highest ORs versus the lowest. The 2<sup>nd</sup> stage showed there was an association only between the risk colon cancer (OR = 1.14, 95% CI: 1.04, 1.23) and nitrate consumption in the analysis comparing all combined higher ORs versus the lowest. This study showed that there is an association between the intake of nitrate from drinking water and a type of cancer in humans. The effective way of controlling nitrate concentrations in drinking water is the prevention of contamination (water pollution). Further research work on this topic is needed.
DOI: 10.6084/m9.figshare.13181310.v1
title: Drinking-water nitrate and cancer risk: A systematic review and meta-analysis

description: Nitrate is an inorganic compound that occurs naturally in all surface and groundwater, although higher concentrations tend to occur only where fertilizers are used on the land. The regulatory limit for nitrate in public drinking water supplies was set to protect against infant methemoglobinemia, but other health effects were not considered. Risk of specific cancers and congenital disabilities may be increased when the nitrate is ingested, and nitrate is reduced to nitrite, which can react with amines and amides by nitrosation to form N-nitroso compounds which are known animal carcinogens. This study aims to evaluate the association between nitrate ingested through drinking water and the risk of developing cancers in humans. We performed a systematic review following PRISMA and MOOSE guidelines. A literature search was performed using PubMed, EMBASE, the Cochrane Library databases, Web of Science and Google Scholars in the time-frame from their inception to January 2020, for potentially eligible publications. STATA version 12.0 was used to conduct meta-regression and a two-stage meta-analysis. A total of 48 articles with 13 different cancer sites were used for analysis. The meta-regression analysis showed stomach cancer had an association with the median dosage of nitrate from drinking water (t = 3.98, p = 0.0001, and adjusted R-squared = 50.61%), other types of cancers didn’t show any association. The first stage of meta-analysis showed there was an association only between the risk of brain cancer & glioma (OR = 1.15, 95% CI: 1.06, 1.24) and colon cancer (OR = 1.11, 95% CI: 1.04, 1.17) and nitrate consumption in the analysis comparing the highest ORs versus the lowest. The 2<sup>nd</sup> stage showed there was an association only between the risk colon cancer (OR = 1.14, 95% CI: 1.04, 1.23) and nitrate consumption in the analysis comparing all combined higher ORs versus the lowest. This study showed that there is an association between the intake of nitrate from drinking water and a type of cancer in humans. The effective way of controlling nitrate concentrations in drinking water is the prevention of contamination (water pollution). Further research work on this topic is needed.
DOI: 10.6084/m9.figshare.13213729
title: Changes in antidepressant medication use in the workplace and sustainable employability: a qualitative study of experiences, strategies and solutions

description: This study explores patients’ experiences of how antidepressant medication transition events (ceasing, changing or reducing) affect employment and workplace functioning. An anonymous online survey was conducted with adults who had experienced antidepressant medication transition events (AMTEs). Data were analyzed using a hybrid inductive and deductive thematic analysis approach. While a majority of participants perceived many positive impacts of antidepressant medication on their workplace functioning, considerable negative effects during AMTEs were reported. Participants provided practical solutions to assist employers, policy and clinicians. Significant and detrimental impact of antidepressant medication changes occurred in the workplace. There is an urgent need to raise awareness of the vulnerability of people during AMTEs and to develop educational and supportive resources to assist clinicians and practitioners to support people during this vulnerable time.