cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2c753x
title: CCDC 2181628: Experimental Crystal Structure Determination

description: Related Article: Michio Yamada, Yukiyo Kurihara, Masaaki Koizumi, Kasumi Tsuji, Yutaka Maeda, Mitsuaki Suzuki|2022|Angew.Chem.,Int.Ed.|61|e202212279|doi:10.1002/anie.202212279
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.cc2c7bsr
title: CCDC 2181804: Experimental Crystal Structure Determination

description: Related Article: Roman A. Popov, Alexander S. Mikherdov, Vadim P. Boyarskiy|2022|Eur.J.Inorg.Chem.|2022|e202200217|doi:10.1002/ejic.202200217
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.cc2c7gsw
title: CCDC 2181928: Experimental Crystal Structure Determination

description: Related Article: Dominik Vítek, Aleš Růžička, Lise Vermeersch, Libor Dostál, Jan Turek, Roman Jambor|2022|Chem.-Eur.J.|28|e202202639|doi:10.1002/chem.202202639
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.cc2c7gtx
title: CCDC 2181929: Experimental Crystal Structure Determination

description: Related Article: Dominik Vítek, Aleš Růžička, Lise Vermeersch, Libor Dostál, Jan Turek, Roman Jambor|2022|Chem.-Eur.J.|28|e202202639|doi:10.1002/chem.202202639
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.cc2c7gvy
title: CCDC 2181930: Experimental Crystal Structure Determination

description: Related Article: Dominik Vítek, Aleš Růžička, Lise Vermeersch, Libor Dostál, Jan Turek, Roman Jambor|2022|Chem.-Eur.J.|28|e202202639|doi:10.1002/chem.202202639
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.cc2c7gwz
title: CCDC 2181931: Experimental Crystal Structure Determination

description: Related Article: Dominik Vítek, Aleš Růžička, Lise Vermeersch, Libor Dostál, Jan Turek, Roman Jambor|2022|Chem.-Eur.J.|28|e202202639|doi:10.1002/chem.202202639
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.cc2c7xwf
title: CCDC 2182365: Experimental Crystal Structure Determination

description: Related Article: Qiang Wang, Zhenping Su, Wei He, Jun Li, Jiale Zhao, Ning Wang|2023|Eur.J.Inorg.Chem.|26|e202200776|doi:10.1002/ejic.202200776
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.cc2c7xxg
title: CCDC 2182366: Experimental Crystal Structure Determination

description: Related Article: Qiang Wang, Zhenping Su, Wei He, Jun Li, Jiale Zhao, Ning Wang|2023|Eur.J.Inorg.Chem.|26|e202200776|doi:10.1002/ejic.202200776
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.cc2c82rh
title: CCDC 2182516: Experimental Crystal Structure Determination

description: Related Article: Ye Lu, Patrick D. Dutschke, Jenny Kinas, Alexander Hepp, Guo-Xin Jin, F. Ekkehardt Hahn|2023|Angew.Chem.,Int.Ed.|62|ee202217681|doi:10.1002/anie.202217681
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.cc2c85xr
title: CCDC 2182614: Experimental Crystal Structure Determination

description: Related Article: Debora Pratesi, Stefania Mirabella, Giulia Petrucci, Camilla Matassini, Cristina Faggi, Francesca Cardona, Andrea Goti|2022|Eur.J.Org.Chem.|2022|202200804|doi:10.1002/ejoc.202200804
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: 10.25835/ya8glznn
title: Implementation of thermodynamic topology optimization for hardening materials in Julia

description: The thermodynamic topology optimization for hardening materials [1] is a novel approach to consider hardening material behavior into the optimization process in a resource-efficient manner due to a surrogate model. Here, we present our numerical implementation in Julia programming language [2]. Using this Julia code, we optimized a quasi 2D clamped beam, a quasi 2D classical Messerschmitt-Bölkow-Blohm (MBB) beam and a 3D cantilever as numerical results in [1]. We also provide the used job files for the three examples here. Different material parameters of hardening can be investigated due to the parameters in the configuration file. The given zip folder includes the Julia code organized as Julia project and additionally a directory with the job files (configuration, mesh and boundary value problem) for the mentioned examples. [1] Miriam Kick and Philipp Junker. Thermodynamic topology optimization for hardening materials. Submitted. (2022) [2] Jeff Bezanson, Alan Edelman, Stefan Karpinski and Viral B Shah. Julia: A fresh approach to numerical computing, www.julialang.org. SIAM Review, 59(1):65–98. (2017)
DOI: 10.6084/m9.figshare.22154576
title: SI Appendix for The build-up of the present-day tropical diversity of tetrapods

description: SI Appendix for Quintero, Landis, Jetz & Morlon "The build-up of the present-day tropical diversity of tetrapods" PNAS <em>e2220672120</em>. Details in the README.txt
DOI: 10.6084/m9.figshare.20375850.v8
title: Dataset Combining experiments and integral projection model reveals when warming and food restriction increase population fitness

description: This file contains the data and scripts used in the article " Combining experiments and integral projection model reveals when warming and food restriction increase population fitness". <br> Growth, fecundity and survival data are available in df_growth.csv, df_fecundity.csv and df_survival.csv. In these files, "age" is the age of the fish, "temp" is the rearing temperature (20 °C or 30 °C), "food" is the feeding modality (ad libitum ad or restriction res), "condition" is the combination of temperature and resource modalities, "length_mm" is the fish size, fecundity is the number of eggs and "event" is the survival modality (1 = dead, 0 = alive). The scripts 01_growth.R, 02_fecundity and 03_survival.R analyze the growth, fecundity and survival curves. The 01_growth.R script uses the model written in bayesian_model.txt. <br> Integral Projection Models are written in script 04_IPM.R which uses the data cfs_bayes.Rdata (bayesian model posterior distribution), df_reproduction.csv, df_survival_probabilities.csv (Kaplan Meier estimate) and df_size_newborn.csv (data from our laboratory on the size of the newborns). IPMs results are compiled in IPM_model_outputs.csv. The script 05_IPM_sensitivity.R is used to perform sensitivity analysis. The results of these analyses are compiled in IPM_model_sensitivity.csv.
DOI: 10.6084/m9.figshare.21525753
title: Data S3

description: Original data of the survey results
DOI: 10.6084/m9.figshare.21525753.v4
title: Data S3

description: Original data of the survey results
DOI: 10.6084/m9.figshare.21525753.v3
title: Data S3

description: Original data of the survey results
DOI: 10.5281/zenodo.7857955
title: DiscCoarse_Subvolumes_Healthy_Fatigue_Viet_Tomo

description: Corrected Volumes DiscCoarse_Subvolumes_Healthy_Fatigue_Viet_Tomo
DOI: 10.5281/zenodo.7857954
title: DiscCoarse_Subvolumes_Healthy_Fatigue_Viet_Tomo

description: Corrected Volumes DiscCoarse_Subvolumes_Healthy_Fatigue_Viet_Tomo
DOI: 10.5281/zenodo.7857963
title: DiscCoarse_Subvolumes_Porous_Fatigue_Viet_Tomo

description: Corrected Volumes DiscCoarse_Subvolumes_Porous_Fatigue_Viet_Tomo
DOI: 10.5281/zenodo.7857962
title: DiscCoarse_Subvolumes_Porous_Fatigue_Viet_Tomo

description: Corrected Volumes DiscCoarse_Subvolumes_Porous_Fatigue_Viet_Tomo
DOI: 10.6084/m9.figshare.22682566
title: Supplementary Material for: Liver-Expressed Antimicrobial Peptide 2 is a Hepatokine that Predicts Weight Loss and Complete Remission of Type 2 Diabetes Mellitus After Vertical Sleeve Gastrectomy in Japanese Individuals

description: Introduction: Vertical sleeve gastrectomy (VSG) is considered one of the most effective treatments for sustained weight loss and complete remission of type 2 diabetes mellitus (CR-T2DM). Liver-expressed antimicrobial peptide 2 (LEAP2), a ghrelin receptor antagonist peptide, is a metabolic hormone regulated by VSG. However, it is unknown whether LEAP2 can be used to predict the outcomes of VSG. This study aimed to evaluate LEAP2 as a predictive factor for weight loss and CR-T2DM after VSG. Methods: This retrospective study included 39 Japanese participants with obesity who underwent VSG. Serum LEAP2, des-acyl ghrelin (DAG), and other metabolic and anthropometric parameters were studied before and at 12 months after VSG. Receiver operating characteristics (ROC) curve was generated to evaluate predictive score for weight loss with cut-off value of &gt; 50 percent excess weight loss (%EWL). ROC curve was also generated to assess CR-T2DM. Results: Serum LEAP2 levels were significantly higher in participants with body mass index (BMI) 32–50 kg/m2 than in those with normal weight. Participants with BMI &gt; 50 kg/m2 had lower serum LEAP2 concentrations than those with BMI 32–50 kg/m2. VSG caused a significant reduction in serum DAG concentrations, but it did not affect serum LEAP2 concentrations in either male or female participants. Preoperative serum LEAP2 concentration of 2.88 pmol/mL was the optimal cutoff value for predicting weight loss after VSG, with sensitivity of 80.0% and specificity of 75.9%. Preoperative serum LEAP2 level higher than 4.67 pmol/mL predicted CR-T2DM after VSG with sensitivity of 100% and specificity of 58.8%, Discussion/Conclusion: Preoperative serum LEAP2 could predict weight loss and CR-T2DM as outcomes of VSG.
DOI: 10.6084/m9.figshare.22682566.v1
title: Supplementary Material for: Liver-Expressed Antimicrobial Peptide 2 is a Hepatokine that Predicts Weight Loss and Complete Remission of Type 2 Diabetes Mellitus After Vertical Sleeve Gastrectomy in Japanese Individuals

description: Introduction: Vertical sleeve gastrectomy (VSG) is considered one of the most effective treatments for sustained weight loss and complete remission of type 2 diabetes mellitus (CR-T2DM). Liver-expressed antimicrobial peptide 2 (LEAP2), a ghrelin receptor antagonist peptide, is a metabolic hormone regulated by VSG. However, it is unknown whether LEAP2 can be used to predict the outcomes of VSG. This study aimed to evaluate LEAP2 as a predictive factor for weight loss and CR-T2DM after VSG. Methods: This retrospective study included 39 Japanese participants with obesity who underwent VSG. Serum LEAP2, des-acyl ghrelin (DAG), and other metabolic and anthropometric parameters were studied before and at 12 months after VSG. Receiver operating characteristics (ROC) curve was generated to evaluate predictive score for weight loss with cut-off value of &gt; 50 percent excess weight loss (%EWL). ROC curve was also generated to assess CR-T2DM. Results: Serum LEAP2 levels were significantly higher in participants with body mass index (BMI) 32–50 kg/m2 than in those with normal weight. Participants with BMI &gt; 50 kg/m2 had lower serum LEAP2 concentrations than those with BMI 32–50 kg/m2. VSG caused a significant reduction in serum DAG concentrations, but it did not affect serum LEAP2 concentrations in either male or female participants. Preoperative serum LEAP2 concentration of 2.88 pmol/mL was the optimal cutoff value for predicting weight loss after VSG, with sensitivity of 80.0% and specificity of 75.9%. Preoperative serum LEAP2 level higher than 4.67 pmol/mL predicted CR-T2DM after VSG with sensitivity of 100% and specificity of 58.8%, Discussion/Conclusion: Preoperative serum LEAP2 could predict weight loss and CR-T2DM as outcomes of VSG.
DOI: 10.3217/zznj9-hd255
title: Data to "Anisotropic phonon bands in H-bonded molecular crystals: the instructive case of alpha-quinacridone"

description: Simulation data to the article "Anisotropic phonon bands in H-bonded molecular crystals: the instructive case of alpha-quinacridone"
The data comprises structure relaxations and atomic force calculations from first principle within dispersion-corrected density-functional theory.
1-molecular_vibrations.zip contains:

structure relaxation of the isolated quinacridone molecule. For the structure used in the periodic Finite Difference Scheme calculations we simply added the three lattice vector lines at the top.
periodic force calculations to deduce the molecular vibrations with Phonopy
analogous non-periodic calculations to verify the periodic approach.
2-phonons.zip

Gamma-point phonons deduced from a primitive cell of alpha-quinacridone, a crystalline phase of the quinacridone molecule.
Calculated force constants to access the phonon properties in the entire Brillouin zone, including calculating the phonon band structure.
Supporting_Information.zip contains:

Structure relaxations for three quinacridone polymorphs for comparison with experimental O...H-N bonding distances with the Generalized Gradient Approximation functional PBE and in part the hybrid functional PBE0
Convergence test for the employed k-space sampling (k-grid) and number of basis function for the structure code FHI-aims, comparing both total energies and Gamma-point phonons for alpha-quinacridone.
Phonon band structure calculation of alpha-quinacridone with the structure code VASP, using the Grimme D3BJ van der Waals correction (which is not available in standard FHI-aims).
Phonon calculations for different super cell sizes for the sake of convergence tests.
Several calculations to estimate the influence of anharmonicity on the phonon properties. This includes i.) varying Phonopy's displacement amplitude until leaving the linear response regime, ii.) comparing Gamma-point phonons for the structure with experimental and fully-relaxed unit cells, and iii.) energies of structures displaced along vibrational eigenmodes.
DOI: 10.4121/3afcf93e-db98-43c5-a42c-37c69e75e7ca
title: Dataset for the study titled Understanding preferences for Mobility-on-Demand services through a context aware survey and non-compensatory strategy

description: This dataset is part of the CriticalMaaS project within the Department of Transport and Planning, Faculty of Civil Engineering. The data was collected through a stated preference survey designed to understand the preference of individuals towards mobility-on-demand services. The target group constitutes the Dutch population above the age of 18 years.
DOI: 10.4121/3afcf93e-db98-43c5-a42c-37c69e75e7ca.v1
title: Dataset for the study titled Understanding preferences for Mobility-on-Demand services through a context aware survey and non-compensatory strategy

description: This dataset is part of the CriticalMaaS project within the Department of Transport and Planning, Faculty of Civil Engineering. The data was collected through a stated preference survey designed to understand the preference of individuals towards mobility-on-demand services. The target group constitutes the Dutch population above the age of 18 years.
DOI: 10.5281/zenodo.7857990
title: Water is a radiation protection agent for ionised pyrrole

description: Data and scripts for the manuscript with the title: Water is a radiation protection agent for ionised pyrrole
DOI: 10.5281/zenodo.7857989
title: Water is a radiation protection agent for ionised pyrrole

description: Data and scripts for the manuscript with the title: Water is a radiation protection agent for ionised pyrrole
DOI: 10.5519/qd.py5u87a8
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (5525612 records)
DOI: 10.34740/kaggle/dsv/5478752
title: extrapolation-3d-cnn-building-energy
DOI: 10.5281/zenodo.6616551
title: ETHNA Validation Survey on Drivers and Barriers of Responsible Research & Innovation (RRI)

description: This entry includes the ETHNA Validation Survey on Drivers and Barriers of Responsible Research & Innovation (RRI) questions in PDF and the servey results in Excel. Ths survey was conducted by Centre for Social Innovation (ZSI) as part of the WP4 of the European ETHNA System project. The survey explores potential good RRI practices and possible measures to gauge the RRI institutionalisation progress at research-performing organisations. The online survey was sent in October 2021 to a broad group (10.000+) of potentially relevant expert stakeholders identified through a Web of Science database search with the aim of assessing the relevance of the identified drivers, barriers and good practices of RRI institutionalisation. Altogether 888 responses were received from 69 countries with a balanced gender representation, involving the opinion of mostly senior experts (55% having more than 15 years of experience). After filling out general demographic and organisational information, the respondents rated the perceived relevance of the RRI incentives, barriers and good practices that were the highest ranked at the end of the second consultation phase (using a Likert scale of 1-10).
DOI: 10.5281/zenodo.6616553
title: ETHNA Validation Survey on Drivers and Barriers of Responsible Research & Innovation (RRI)

description: This entry includes the ETHNA Validation Survey on Drivers and Barriers of Responsible Research & Innovation (RRI) questions in PDF and the servey results in Excel. Ths survey was conducted by Centre for Social Innovation (ZSI) as part of the WP4 of the ETHNA System european project. The survey explores potential good RRI practices and possible measures to gauge the RRI institutionalisation progress at research-performing organisations.
DOI: 10.5281/zenodo.7849342
title: ETHNA Validation Survey on Drivers and Barriers of Responsible Research & Innovation (RRI)

description: This entry includes the ETHNA Validation Survey on Drivers and Barriers of Responsible Research & Innovation (RRI) questions in PDF and the servey results in Excel. Ths survey was conducted by Centre for Social Innovation (ZSI) as part of the WP4 of the European ETHNA System project. The survey explores potential good RRI practices and possible measures to gauge the RRI institutionalisation progress at research-performing organisations. The online survey was sent in October 2021 to a broad group (10.000+) of potentially relevant expert stakeholders identified through a Web of Science database search with the aim of assessing the relevance of the identified drivers, barriers and good practices of RRI institutionalisation. Altogether 888 responses were received from 69 countries with a balanced gender representation, involving the opinion of mostly senior experts (55% having more than 15 years of experience). After filling out general demographic and organisational information, the respondents rated the perceived relevance of the RRI incentives, barriers and good practices that were the highest ranked at the end of the second consultation phase (using a Likert scale of 1-10).
DOI: 10.5517/ccdc.csd.cc2c8b88
title: CCDC 2182749: Experimental Crystal Structure Determination

description: Related Article: Dirk J. Schild, Lucie Nurdin, Marc‐Etienne Moret, Paul H. Oyala, Jonas C. Peters|2022|Angew.Chem.,Int.Ed.|61|e202209655|doi:10.1002/anie.202209655
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.cc2c8b99
title: CCDC 2182750: Experimental Crystal Structure Determination

description: Related Article: Dirk J. Schild, Lucie Nurdin, Marc‐Etienne Moret, Paul H. Oyala, Jonas C. Peters|2022|Angew.Chem.,Int.Ed.|61|e202209655|doi:10.1002/anie.202209655
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.cc2c88wt
title: CCDC 2182706: Experimental Crystal Structure Determination

description: Related Article: Chiara Portolani, Giovanni Centonze, Sara Luciani, Andrea Pellegrini, Paolo Righi, Andrea Mazzanti, Alessia Ciogli, Andrea Sorato, Giorgio Bencivenni|2022|Angew.Chem.,Int.Ed.|61|e202209895|doi:10.1002/anie.202209895
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.