cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15151/esrf-es-1100167942
title: Simultaneous measurement of lattice and magnetic structure during the martensite-austenite phase transition in novel all-d-Heusler compound

description: With the current proposal, we aim to investigate variations in the magnetic exchange coupling and the hybridization during the phase transition in the all-d Heusler magnetocaloric compound NiCoMnTi with varying Co and Ti concentrations. We could show that slight adjustments of the compositions control the occurring magnetostructural phase transition in a combined experimental and theoretical study. With the current proposal, we intend to simultaneously perform XMCD and XRD measurements at the 3d-TM K edges – revealing changes off the magnetic moments and the lattice structures during the austenite-martensite phase transition within the newly established ULMAG setup. These results will be supported by ab-initio DFT calculations and will help tailor the magnetocaloric properties in this class of materials.
DOI: 10.4121/22134710
title: QBlade 2.0.5.2 Matlab Tutorial

description: The main goal of this document is to provide a detailed explanation of how to use MATLAB to interface with QBlade-CE and QBlade-EE in a .dll format.
DOI: 10.4121/22134710.v2
title: QBlade 2.0.5.2 Matlab Tutorial

description: The main goal of this document is to provide a detailed explanation of how to use MATLAB to interface with QBlade-CE and QBlade-EE in a .dll format.
DOI: 10.5281/zenodo.7858690
title: Monteux et al., JGR Planets, 2023. Data Repository

description: Source material to obtain the figures from the article entitled : Conditions for segregation of a crystal-rich layer within a convective magma ocean (JGR Planets 2023). The data that support the findings of this study were obtained using the commercial software COMSOL Multiphysics (version 5.4). COMSOL Multiphysics® is a simulation platform that provides fully coupled multiphysics and single-physics modelling capabilities. COMSOL Multiphysics (version 5.4) has been previously validated for two phase flow applications (Qaddah et al, 2019, Qaddah et al., 2020). To compute our simulations we used the Heat Transfer (www.comsol.com/heat-transfer-module) and Computational Flow Dynamics (www.comsol.com/cfd-module) modules in addition to the main Multiphysics platform (www.comsol.com/comsol-multiphysics). All the parameters used in our simulation are listed and described in the manuscript. The open source software used for data visualisation was Xmgrace (https://plasma-gate.weizmann.ac.il/Grace/). The software used for this study is the commercial software COMSOL Multiphysics (version 5.4) previously validated for two phase flow applications (Qaddah et al., 2019, Qaddah et al., 2020). User manual can be downloaded here:<br> https://doc.comsol.com/5.4/doc/com.comsol.help.cfd/CFDModuleUsersGuide.pdf. <br> A trial version of COMSOL Multiphysics may be requested (see www.comsol.com).<br> <br> More details can be found on the following COMSOL webpages:<br> - On the Foundations of the General Heat Transfer Equation:<br> https://doc.comsol.com/6.1/docserver/#!/com.comsol.help.heat/heat_ug_theory.07.002.html - Theory for Heat Transfer in Fluids :<br> https://doc.comsol.com/6.1/docserver/#!/com.comsol.help.heat/heat_ug_theory.07.008.html - The Euler–Euler Model Equations and in particular how incompressibility is handled:<br> https://doc.comsol.com/6.1/docserver/#!/com.comsol.help.cfd/cfd_ug_fluidflow_multi.09.153.html - The Boussinesq Approximation:<br> https://doc.comsol.com/6.1/docserver/#!/com.comsol.help.cfd/cfd_ug_fluidflow_noniso.07.20.html
DOI: 10.5281/zenodo.7858689
title: Monteux et al., JGR Planets, 2023. Data Repository

description: Source material to obtain the figures from the article entitled : Conditions for segregation of a crystal-rich layer within a convective magma ocean (JGR Planets 2023). The data that support the findings of this study were obtained using the commercial software COMSOL Multiphysics (version 5.4). COMSOL Multiphysics® is a simulation platform that provides fully coupled multiphysics and single-physics modelling capabilities. COMSOL Multiphysics (version 5.4) has been previously validated for two phase flow applications (Qaddah et al, 2019, Qaddah et al., 2020). To compute our simulations we used the Heat Transfer (www.comsol.com/heat-transfer-module) and Computational Flow Dynamics (www.comsol.com/cfd-module) modules in addition to the main Multiphysics platform (www.comsol.com/comsol-multiphysics). All the parameters used in our simulation are listed and described in the manuscript. The open source software used for data visualisation was Xmgrace (https://plasma-gate.weizmann.ac.il/Grace/). The software used for this study is the commercial software COMSOL Multiphysics (version 5.4) previously validated for two phase flow applications (Qaddah et al., 2019, Qaddah et al., 2020). User manual can be downloaded here:<br> https://doc.comsol.com/5.4/doc/com.comsol.help.cfd/CFDModuleUsersGuide.pdf. <br> A trial version of COMSOL Multiphysics may be requested (see www.comsol.com).<br> <br> More details can be found on the following COMSOL webpages:<br> - On the Foundations of the General Heat Transfer Equation:<br> https://doc.comsol.com/6.1/docserver/#!/com.comsol.help.heat/heat_ug_theory.07.002.html - Theory for Heat Transfer in Fluids :<br> https://doc.comsol.com/6.1/docserver/#!/com.comsol.help.heat/heat_ug_theory.07.008.html - The Euler–Euler Model Equations and in particular how incompressibility is handled:<br> https://doc.comsol.com/6.1/docserver/#!/com.comsol.help.cfd/cfd_ug_fluidflow_multi.09.153.html - The Boussinesq Approximation:<br> https://doc.comsol.com/6.1/docserver/#!/com.comsol.help.cfd/cfd_ug_fluidflow_noniso.07.20.html
DOI: 10.4121/22099832
title: Dataset belonging to the paper: What can I do to help you?

description: Dataset belonging to the paper: What can I do to help you? - A formal framework for agents reasoning about behavior change support for people (currently under submission)This paper describes a formal framework to describe behavior, model a person's wish to change that behavior, and reason about what consequences that change would have.The dataset includes the prolog implementations of the definitions, the materials (e.g. questionnaire) used in the user evaluation, and the R code to analyze the data from this evaluation.
DOI: 10.4121/22099832.v1
title: Dataset belonging to the paper: What can I do to help you?

description: Dataset belonging to the paper: What can I do to help you? - A formal framework for agents reasoning about behavior change support for people (currently under submission)This paper describes a formal framework to describe behavior, model a person's wish to change that behavior, and reason about what consequences that change would have.The dataset includes the prolog implementations of the definitions, the materials (e.g. questionnaire) used in the user evaluation, and the R code to analyze the data from this evaluation.
DOI: 10.6084/m9.figshare.22683241
title: TcastONT genome annotations

description: The aim of this study was to generate a new, high-quality <em>Tribolium castaneum</em> genome assembly (TcasONT) by combining Oxford Nanopore long-read sequencing, and reference-guided assembly approach. The new TcasONT assembly proved to be enhanced by nearly 53 Mb compared to the last version of the <em>T. castaneum </em>genome, Tcas5.2. The TcasONT assembly exhibits higher gene completeness and a 20-fold enrichment in the repetitive genome part. Indeed, the enlargement of the TcasONT assembly was up to 50 Mb when all classes of repetitive sequences were considered. Therefore, TcasONT assembly not only contributes to the identification of potential novel genes but also provides an excellent platform for the analysis of different repetitive genome fractions.
DOI: 10.6084/m9.figshare.22683241.v2
title: TcastONT genome annotations

description: The aim of this study was to generate a new, high-quality <em>Tribolium castaneum</em> genome assembly (TcasONT) by combining Oxford Nanopore long-read sequencing, and reference-guided assembly approach. The new TcasONT assembly proved to be enhanced by nearly 53 Mb compared to the last version of the <em>T. castaneum </em>genome, Tcas5.2. The TcasONT assembly exhibits higher gene completeness and a 20-fold enrichment in the repetitive genome part. Indeed, the enlargement of the TcasONT assembly was up to 50 Mb when all classes of repetitive sequences were considered. Therefore, TcasONT assembly not only contributes to the identification of potential novel genes but also provides an excellent platform for the analysis of different repetitive genome fractions.
DOI: 10.6084/m9.figshare.22683241.v1
title: TcastONT genome annotations

description: The aim of this study was to generate a new, high-quality <em>Tribolium castaneum</em> genome assembly (TcasONT) by combining Oxford Nanopore long-read sequencing, and reference-guided assembly approach. The new TcasONT assembly proved to be enhanced by nearly 53 Mb compared to the last version of the <em>T. castaneum </em>genome, Tcas5.2. The TcasONT assembly exhibits higher gene completeness and a 20-fold enrichment in the repetitive genome part. Indeed, the enlargement of the TcasONT assembly was up to 50 Mb when all classes of repetitive sequences were considered. Therefore, TcasONT assembly not only contributes to the identification of potential novel genes but also provides an excellent platform for the analysis of different repetitive genome fractions.
DOI: 10.5517/ccdc.csd.cc2dxr9d
title: CCDC 2232164: Experimental Crystal Structure Determination

description: Related Article: Martin Glavinović, Justin H. Perras, Benjamin S. Gelfand, Jian-Bin Lin, Denis M. Spasyuk, Wen Zhou, George K. H. Shimizu|2023|Chem.-Eur.J.|29|e202203835|doi:10.1002/chem.202203835
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.cc2dxrbf
title: CCDC 2232165: Experimental Crystal Structure Determination

description: Related Article: Martin Glavinović, Justin H. Perras, Benjamin S. Gelfand, Jian-Bin Lin, Denis M. Spasyuk, Wen Zhou, George K. H. Shimizu|2023|Chem.-Eur.J.|29|e202203835|doi:10.1002/chem.202203835
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.cc2dxrcg
title: CCDC 2232166: Experimental Crystal Structure Determination

description: Related Article: Martin Glavinović, Justin H. Perras, Benjamin S. Gelfand, Jian-Bin Lin, Denis M. Spasyuk, Wen Zhou, George K. H. Shimizu|2023|Chem.-Eur.J.|29|e202203835|doi:10.1002/chem.202203835
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.cc2dy41k
title: CCDC 2232528: Experimental Crystal Structure Determination

description: Related Article: Lea Ueberham, Daniel Gündel, Martin Kellert, Winnie Deuther-Conrad, Friedrich-Alexander Ludwig, Peter Lönnecke, Aleksandr Kazimir, Klaus Kopka, Peter Brust, Rareş-Petru Moldovan, Evamarie Hey-Hawkins|2023|J.Med.Chem.|66|5242|doi:10.1021/acs.jmedchem.3c00195
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.cc2dy42l
title: CCDC 2232529: Experimental Crystal Structure Determination

description: Related Article: Lea Ueberham, Daniel Gündel, Martin Kellert, Winnie Deuther-Conrad, Friedrich-Alexander Ludwig, Peter Lönnecke, Aleksandr Kazimir, Klaus Kopka, Peter Brust, Rareş-Petru Moldovan, Evamarie Hey-Hawkins|2023|J.Med.Chem.|66|5242|doi:10.1021/acs.jmedchem.3c00195
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.cc2dy43m
title: CCDC 2232530: Experimental Crystal Structure Determination

description: Related Article: Lea Ueberham, Daniel Gündel, Martin Kellert, Winnie Deuther-Conrad, Friedrich-Alexander Ludwig, Peter Lönnecke, Aleksandr Kazimir, Klaus Kopka, Peter Brust, Rareş-Petru Moldovan, Evamarie Hey-Hawkins|2023|J.Med.Chem.|66|5242|doi:10.1021/acs.jmedchem.3c00195
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.cc2dy44n
title: CCDC 2232531: Experimental Crystal Structure Determination

description: Related Article: Lea Ueberham, Daniel Gündel, Martin Kellert, Winnie Deuther-Conrad, Friedrich-Alexander Ludwig, Peter Lönnecke, Aleksandr Kazimir, Klaus Kopka, Peter Brust, Rareş-Petru Moldovan, Evamarie Hey-Hawkins|2023|J.Med.Chem.|66|5242|doi:10.1021/acs.jmedchem.3c00195
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.cc2dy45p
title: CCDC 2232532: Experimental Crystal Structure Determination

description: Related Article: Lea Ueberham, Daniel Gündel, Martin Kellert, Winnie Deuther-Conrad, Friedrich-Alexander Ludwig, Peter Lönnecke, Aleksandr Kazimir, Klaus Kopka, Peter Brust, Rareş-Petru Moldovan, Evamarie Hey-Hawkins|2023|J.Med.Chem.|66|5242|doi:10.1021/acs.jmedchem.3c00195
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.cc2dy46q
title: CCDC 2232533: Experimental Crystal Structure Determination

description: Related Article: Lea Ueberham, Daniel Gündel, Martin Kellert, Winnie Deuther-Conrad, Friedrich-Alexander Ludwig, Peter Lönnecke, Aleksandr Kazimir, Klaus Kopka, Peter Brust, Rareş-Petru Moldovan, Evamarie Hey-Hawkins|2023|J.Med.Chem.|66|5242|doi:10.1021/acs.jmedchem.3c00195
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.cc2dy4tb
title: CCDC 2232552: Experimental Crystal Structure Determination

description: Related Article: Takahiro Sakurai, Yuya Hiraoka, Hisaaki Tanaka, Yoshihiro Miyake, Norihito Fukui, Hiroshi Shinokubo|2023|Angew.Chem.,Int.Ed.|62|e202300437|doi:10.1002/anie.202300437
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.cc2dy4vc
title: CCDC 2232553: Experimental Crystal Structure Determination

description: Related Article: Takahiro Sakurai, Yuya Hiraoka, Hisaaki Tanaka, Yoshihiro Miyake, Norihito Fukui, Hiroshi Shinokubo|2023|Angew.Chem.,Int.Ed.|62|e202300437|doi:10.1002/anie.202300437
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.cc2dy4wd
title: CCDC 2232554: Experimental Crystal Structure Determination

description: Related Article: Takahiro Sakurai, Yuya Hiraoka, Hisaaki Tanaka, Yoshihiro Miyake, Norihito Fukui, Hiroshi Shinokubo|2023|Angew.Chem.,Int.Ed.|62|e202300437|doi:10.1002/anie.202300437
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.cc2dy4xf
title: CCDC 2232555: Experimental Crystal Structure Determination

description: Related Article: Takahiro Sakurai, Yuya Hiraoka, Hisaaki Tanaka, Yoshihiro Miyake, Norihito Fukui, Hiroshi Shinokubo|2023|Angew.Chem.,Int.Ed.|62|e202300437|doi:10.1002/anie.202300437
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.cc2dy8f2
title: CCDC 2232664: Experimental Crystal Structure Determination

description: Related Article: Dong-Dong Yang, Yong-Sheng Shi, Tong Xiao, Yu-Hui Fang, Xiang-Jun Zheng|2023|Inorg.Chem.|62|6084|doi:10.1021/acs.inorgchem.3c00065
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.cc2dy8g3
title: CCDC 2232665: Experimental Crystal Structure Determination

description: Related Article: Dong-Dong Yang, Yong-Sheng Shi, Tong Xiao, Yu-Hui Fang, Xiang-Jun Zheng|2023|Inorg.Chem.|62|6084|doi:10.1021/acs.inorgchem.3c00065
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.7399955
title: Process Simulation of Friction Extrusion of Aluminum alloys

description: The friction extrusion process (FEP) is a solid-state material processing technique in which a translating extrusion die is pressed against a billet/feedstock material in a rotating extrusion container to produce an extruded rod or wire. A key aspect of FEP is the non-equilibrium thermo-mechanical condition created at the contact region between the die and billet, leading to a possibly improved microstructure. Numerical simulations of FEP are highly complex due to contact between the tool and the workpiece, and interplay between thermo-mechanical conditions and the present severe plastic deformation. In the present work, a three-dimensional finite element model is developed to study the material flow behavior for different extrusion ratios for a 60° die angle during friction extrusion. The developed model is numerically validated against experimental data. The spatial temperature, strain and velocity distributions illustrate the effect of extrusion ratio on the deformation characteristics of the extruded aluminum alloys, thereby assisting in experimental microstructure interpretation.
DOI: 10.5281/zenodo.7399954
title: Process Simulation of Friction Extrusion of Aluminum alloys

description: The friction extrusion process (FEP) is a solid-state material processing technique in which a translating extrusion die is pressed against a billet/feedstock material in a rotating extrusion container to produce an extruded rod or wire. A key aspect of FEP is the non-equilibrium thermo-mechanical condition created at the contact region between the die and billet, leading to a possibly improved microstructure. Numerical simulations of FEP are highly complex due to contact between the tool and the workpiece, and interplay between thermo-mechanical conditions and the present severe plastic deformation. In the present work, a three-dimensional finite element model is developed to study the material flow behavior for different extrusion ratios for a 60° die angle during friction extrusion. The developed model is numerically validated against experimental data. The spatial temperature, strain and velocity distributions illustrate the effect of extrusion ratio on the deformation characteristics of the extruded aluminum alloys, thereby assisting in experimental microstructure interpretation.
DOI: 10.5517/ccdc.csd.cc2dyv3b
title: CCDC 2233212: Experimental Crystal Structure Determination

description: Related Article:  Le Li, Jer‐Ray Hsu, Hongqing Zhao, Armin R. Ofial|2023|Eur.J.Org.Chem.|26|e202300005|doi:10.1002/ejoc.202300005
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.cc2dyv4c
title: CCDC 2233213: Experimental Crystal Structure Determination

description: Related Article:  Le Li, Jer‐Ray Hsu, Hongqing Zhao, Armin R. Ofial|2023|Eur.J.Org.Chem.|26|e202300005|doi:10.1002/ejoc.202300005
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: 10.5519/qd.8ncfrofz
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (12443 records)