cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb2010105
title: Magnetic Orders and Spin Dynamics in the Alpha- and Beta-Phases of S = ½ KTi(C2O4)2·2H2O

description: The study of quantum spin systems is at the forefront of condensed matter research due to the fascinating behaviour they can display. An interesting source for quantum S = 1/2 moments in magnetic materials is the 3d1 Ti3+ ion. The magnetic response of Ti3+-based materials strongly depends on various competing energy scales of crystal field states, spin-orbit coupling and magnetic exchange. Often, this competition can give rise to exotic magnetic ground states. Here, we propose to the temperature dependence of spin fluctuations in two polymorphs of KTi(C2O4)2·2H2O, which contain two different magnetic sublattices of Ti3+ S = 1/2 moments, each with different point symmetries at the Ti3+ ion sites. The study will form a crucial foundation for our understanding of the origin of their markedly different magnetic behaviour.
DOI: 10.5286/isis.e.rb2010105-1
title: Magnetic Orders and Spin Dynamics in the Alpha- and Beta-Phases of S = ½ KTi(C2O4)2·2H2O

description: The study of quantum spin systems is at the forefront of condensed matter research due to the fascinating behaviour they can display. An interesting source for quantum S = 1/2 moments in magnetic materials is the 3d1 Ti3+ ion. The magnetic response of Ti3+-based materials strongly depends on various competing energy scales of crystal field states, spin-orbit coupling and magnetic exchange. Often, this competition can give rise to exotic magnetic ground states. Here, we propose to the temperature dependence of spin fluctuations in two polymorphs of KTi(C2O4)2·2H2O, which contain two different magnetic sublattices of Ti3+ S = 1/2 moments, each with different point symmetries at the Ti3+ ion sites. The study will form a crucial foundation for our understanding of the origin of their markedly different magnetic behaviour.
DOI: 10.5286/isis.e.rb2010460
title: µSR study of Zr2Ir superconductor
DOI: 10.5286/isis.e.rb2010460-1
title: µSR study of Zr2Ir superconductor
DOI: 10.5286/isis.e.rb2010449
title: Guest dynamics as a function of pressure in a barocaloric coordination framework

description: Coordination framework materials tend to be mechanically soft, so their order-disorder phase transitions can be exploited, for instance, in environmentally friendly barocaloric refrigeration. Yet understanding the origin of the entropy change across these phase transitions is exceptionally challenging. QENS provides a unique way to simplify this problem by separating entropy due to dynamic site-hopping from that due to vibration or static disorder. In this experiment we will load a coordination framework, TPrAMn(dca)3, with exceptionally high barocaloric coefficient into a new TAV6 pressure cell on OSIRIS and selectively measure the dynamics of the guest tetrapropylammonium ion as a function of applied pressure. Our results will elucidate the origin of this material's functionality and help towards designing new barocaloric frameworks that display still greater barocaloric effects.
DOI: 10.5286/isis.e.rb2010449-1
title: Guest dynamics as a function of pressure in a barocaloric coordination framework

description: Coordination framework materials tend to be mechanically soft, so their order-disorder phase transitions can be exploited, for instance, in environmentally friendly barocaloric refrigeration. Yet understanding the origin of the entropy change across these phase transitions is exceptionally challenging. QENS provides a unique way to simplify this problem by separating entropy due to dynamic site-hopping from that due to vibration or static disorder. In this experiment we will load a coordination framework, TPrAMn(dca)3, with exceptionally high barocaloric coefficient into a new TAV6 pressure cell on OSIRIS and selectively measure the dynamics of the guest tetrapropylammonium ion as a function of applied pressure. Our results will elucidate the origin of this material's functionality and help towards designing new barocaloric frameworks that display still greater barocaloric effects.
DOI: 10.5286/isis.e.rb2010068
title: Cation Exchange of Ruddlesden-Popper Phases as a Route to Magnetoelectric Multiferroics - Magnetic Structure

description: Magnetoelectric multiferroics - phases which exhibit simultaneous ferroelectric and ferromagnetic behavior - are rare as these two properties are contraindicated. We have been following a strategy of using cation exchange reactions to introduce magnetic cations into existing ferroelectric materials and have recently been successful in preparing a new material which simultaneously exhibits both an electrical and a magnetic polarization. Furthermore, the magnetic structure of the material shows the signature of strong magnetoelectric coupling.Building on this we have now prepared a series of related phases and wish to collected neutron diffraction data to determine both the crystal structures (to establish if they have polar, potentially ferroelectric structures) and the magnetic structures (to investigate any magnetoelectric coupling present) of the materials.
DOI: 10.5286/isis.e.rb2010068-1
title: Cation Exchange of Ruddlesden-Popper Phases as a Route to Magnetoelectric Multiferroics - Magnetic Structure

description: Magnetoelectric multiferroics - phases which exhibit simultaneous ferroelectric and ferromagnetic behavior - are rare as these two properties are contraindicated. We have been following a strategy of using cation exchange reactions to introduce magnetic cations into existing ferroelectric materials and have recently been successful in preparing a new material which simultaneously exhibits both an electrical and a magnetic polarization. Furthermore, the magnetic structure of the material shows the signature of strong magnetoelectric coupling.Building on this we have now prepared a series of related phases and wish to collected neutron diffraction data to determine both the crystal structures (to establish if they have polar, potentially ferroelectric structures) and the magnetic structures (to investigate any magnetoelectric coupling present) of the materials.
DOI: 10.5286/isis.e.rb2010902
title: Crystal and Magnetic Structure Evolution In Solid-Solution Sr2Mn1-xCoxRuO6 Double Perovskites.

description: Double perovskites with general formula A'A''B’B’’O6, where A stands for an alkali-earth metal and B’, B’’ are transition metals are well known for their interesting structural and magnetic properties. The availability of four distinct cation sites in A′A′′B′B′′O6 opens the door to the design of magnetic materials with novel topologies. Proper choice of the cations A and B allows a variety of physical properties in this compound such as lattice distortions and increase of the magnetic-ordering. The focus of this work is to determine the lattice parameter evolution and to elucidate the nature of the magnetic structure and magnetic ordering arrangement in solid-solution Sr2Co1-xMnxRuO6 by varying the composition. The main expected outcomes are new knowledge and understanding regarding the magnetic structure and structural lattice distortion in ruthenium- based double perovskites.
DOI: 10.5286/isis.e.rb2010902-1
title: Crystal and Magnetic Structure Evolution In Solid-Solution Sr2Mn1-xCoxRuO6 Double Perovskites.

description: Double perovskites with general formula A'A''B’B’’O6, where A stands for an alkali-earth metal and B’, B’’ are transition metals are well known for their interesting structural and magnetic properties. The availability of four distinct cation sites in A′A′′B′B′′O6 opens the door to the design of magnetic materials with novel topologies. Proper choice of the cations A and B allows a variety of physical properties in this compound such as lattice distortions and increase of the magnetic-ordering. The focus of this work is to determine the lattice parameter evolution and to elucidate the nature of the magnetic structure and magnetic ordering arrangement in solid-solution Sr2Co1-xMnxRuO6 by varying the composition. The main expected outcomes are new knowledge and understanding regarding the magnetic structure and structural lattice distortion in ruthenium- based double perovskites.
DOI: 10.5286/isis.e.rb2010286-1
title: Dynamics of Li Atom in Solid Ionic Conductors: LiAlGeO4 and Amorphous Li2Si2O5

description: The lithium battery research is progressively increasing to make the batteries lighter, quickly chargeable, safer, long liver, stable and cost effective. The ab-initio calculated activation energy for diffusion of Li in LiAlGeO4 is reported to be about 0.11 eV (0.30 eV for LiAlSiO4). So it is expected to have higher ionic conductivity and lower conduction temperature than that of LiAlSiO4. Amorphous phase of Li2Si2O5 is found to transform to crystalline form above 893 K. This transition might be related to mode of Li-ion diffusion in amorphous phase of Li2Si2O5. The QENS data on LiAlGeO4 and amorphous Li2Si2O5 would be useful to get the microscopic knowledge of the dynamics of lithium atoms, nature of diffusion, jump length, and the corresponding activation energy. These studies would be very useful in future applicability of these compounds in industries.
DOI: 10.5286/isis.e.rb2010195
title: Characterisation of the interactions between electrode, lipid membrane and cross-membrane redox protein under electrochemical control.

description: This proposal builds on previous work in which a custom-made electrochemical cell was used to reveal subtle but significant changes in the structure of a key electron-transfer protein, cytochrome c, as the applied potential was varied. The transfer of electrons to the electrode surface is currently a rate-limiting step in bioelectrochemical devices that use light-harvesting biofilms to generate electricity and therefore understanding more about this key interaction is crucial for future development of this technology. Here, we hope to study the protein in a more natural and relevant environment by depositing lipid bilayers onto the electrode surface; this will allow us to both study the interaction of the protein with the lipid bilayer as well as monitoring changes in the adsorbed layer during the actual electron-transfer process of interest.
DOI: 10.5286/isis.e.rb2010195-1
title: Characterisation of the interactions between electrode, lipid membrane and cross-membrane redox protein under electrochemical control.

description: This proposal builds on previous work in which a custom-made electrochemical cell was used to reveal subtle but significant changes in the structure of a key electron-transfer protein, cytochrome c, as the applied potential was varied. The transfer of electrons to the electrode surface is currently a rate-limiting step in bioelectrochemical devices that use light-harvesting biofilms to generate electricity and therefore understanding more about this key interaction is crucial for future development of this technology. Here, we hope to study the protein in a more natural and relevant environment by depositing lipid bilayers onto the electrode surface; this will allow us to both study the interaction of the protein with the lipid bilayer as well as monitoring changes in the adsorbed layer during the actual electron-transfer process of interest.
DOI: 10.5286/isis.e.rb2010616
title: Spin-waves in Nd2PdSi3 with coexistent ferromagnetism and antiferromagnetism

description: Rare-earth magnetic materials often exhibit complex magnetic ordering, due to the presence of competing magnetic interactions. In our previous neutron diffraction study, we found evidence that Nd2PdSi3 is one such example, from the observation of both ferromagnetic (FM) and antiferromagnetic (AFM) Bragg peaks in the ordered phase. Here we propose to perform inelastic neutron scattering measurements on single crystals of Nd2PdSi3 in order to map the spin-wave dispersions below the ordering temperature. This will allow us to determine the underlying FM and AFM magnetic exchange interactions, giving us a microscopic understanding of how the complex magnetic ground state arises.
DOI: 10.5286/isis.e.rb2010616-1
title: Spin-waves in Nd2PdSi3 with coexistent ferromagnetism and antiferromagnetism

description: Rare-earth magnetic materials often exhibit complex magnetic ordering, due to the presence of competing magnetic interactions. In our previous neutron diffraction study, we found evidence that Nd2PdSi3 is one such example, from the observation of both ferromagnetic (FM) and antiferromagnetic (AFM) Bragg peaks in the ordered phase. Here we propose to perform inelastic neutron scattering measurements on single crystals of Nd2PdSi3 in order to map the spin-wave dispersions below the ordering temperature. This will allow us to determine the underlying FM and AFM magnetic exchange interactions, giving us a microscopic understanding of how the complex magnetic ground state arises.
DOI: 10.5286/isis.e.rb2010616-2
title: Spin-waves in Nd2PdSi3 with coexistent ferromagnetism and antiferromagnetism

description: Rare-earth magnetic materials often exhibit complex magnetic ordering, due to the presence of competing magnetic interactions. In our previous neutron diffraction study, we found evidence that Nd2PdSi3 is one such example, from the observation of both ferromagnetic (FM) and antiferromagnetic (AFM) Bragg peaks in the ordered phase. Here we propose to perform inelastic neutron scattering measurements on single crystals of Nd2PdSi3 in order to map the spin-wave dispersions below the ordering temperature. This will allow us to determine the underlying FM and AFM magnetic exchange interactions, giving us a microscopic understanding of how the complex magnetic ground state arises.
DOI: 10.5286/isis.e.rb2010501
title: Structural characterization of a customised anion exchange membrane for fuel cell via neutron reflectivity

description: Over the past decades, fuel cell (FC) research has grown exponentially with the continued development of new materials and systems for automotive and stationary applications. FCs are typically divided into two categories, namely proton exchange membranes and hydroxide conducting anion exchange membranes (AEM). Several attempts have been made to improve ionic conductivities in AEMs. Further limitations arise from the limited knowledge about how swelling, water uptake, internal structure and composition distribution throughout the film correlates with the transport properties. Here we intend to structurally characterise a membrane prepared from the ionomer used to fabricate AEM membrane for fuel cell according to the procedure suggested by Willdorf-Cohen. This proposed study will complement our investigation allow us to obtain a great insight into structure-dynamic correlation.
DOI: 10.5286/isis.e.rb2010501-1
title: Structural characterization of a customised anion exchange membrane for fuel cell via neutron reflectivity

description: Over the past decades, fuel cell (FC) research has grown exponentially with the continued development of new materials and systems for automotive and stationary applications. FCs are typically divided into two categories, namely proton exchange membranes and hydroxide conducting anion exchange membranes (AEM). Several attempts have been made to improve ionic conductivities in AEMs. Further limitations arise from the limited knowledge about how swelling, water uptake, internal structure and composition distribution throughout the film correlates with the transport properties. Here we intend to structurally characterise a membrane prepared from the ionomer used to fabricate AEM membrane for fuel cell according to the procedure suggested by Willdorf-Cohen. This proposed study will complement our investigation allow us to obtain a great insight into structure-dynamic correlation.
DOI: 10.5286/isis.e.rb2010501-2
title: Structural characterization of a customised anion exchange membrane for fuel cell via neutron reflectivity

description: Over the past decades, fuel cell (FC) research has grown exponentially with the continued development of new materials and systems for automotive and stationary applications. FCs are typically divided into two categories, namely proton exchange membranes and hydroxide conducting anion exchange membranes (AEM). Several attempts have been made to improve ionic conductivities in AEMs. Further limitations arise from the limited knowledge about how swelling, water uptake, internal structure and composition distribution throughout the film correlates with the transport properties. Here we intend to structurally characterise a membrane prepared from the ionomer used to fabricate AEM membrane for fuel cell according to the procedure suggested by Willdorf-Cohen. This proposed study will complement our investigation allow us to obtain a great insight into structure-dynamic correlation.
DOI: 10.5286/isis.e.rb2010018
title: SHINING THE BEAM ON BONES: CHARACTERISATION OF BURNED SKELETAL REMAINS IN MAPS

description: This is a continuation of MAPS experiment RB1910011. Neutron spectroscopy is applied to study bones exposed to anaerobic burning. The results will complement previous data on skeletal remains burned in an aerobic setting, through INS, FTIR and Raman [1-9], and neutron diffraction [10], with a view to provide an improved understanding of the chemical and microcrystallinity variations undergone by bone upon burning events. Particular emphasis is given to the impact of the environmental conditions on these processes, and to the information provided by the hydroxyl vibrational bands. This is an innovative way of tackling transformations in bone, aiming at the development of a quantitative method for profiling skeletal human remains subject to extreme diagenetic processes which is expected to have a high impact in forensic and bioanthropological sciences.
DOI: 10.5286/isis.e.rb2010018-1
title: SHINING THE BEAM ON BONES: CHARACTERISATION OF BURNED SKELETAL REMAINS IN MAPS

description: This is a continuation of MAPS experiment RB1910011. Neutron spectroscopy is applied to study bones exposed to anaerobic burning. The results will complement previous data on skeletal remains burned in an aerobic setting, through INS, FTIR and Raman [1-9], and neutron diffraction [10], with a view to provide an improved understanding of the chemical and microcrystallinity variations undergone by bone upon burning events. Particular emphasis is given to the impact of the environmental conditions on these processes, and to the information provided by the hydroxyl vibrational bands. This is an innovative way of tackling transformations in bone, aiming at the development of a quantitative method for profiling skeletal human remains subject to extreme diagenetic processes which is expected to have a high impact in forensic and bioanthropological sciences.
DOI: 10.5286/isis.e.rb2010061
title: Magnetic Order in Tetrazolate Kagomé-like Frameworks

description: Materials with highly frustrated magnetic interactions can host novel states. There are, however, few known hosts for frustrated magnetism, such as the corner-sharing triangular kagome lattice. Metal-organic frameworks (MOFs), built from metal nodes linked by organic linkers, have high structural flexibility so exploration of these should be ideal for uncovering new candidates. Recently high magnetic frustration has been proposed to arise from a kagome lattice in copper and cobalt tetrazolate MOFs. Closer examination of these MOFs suggest, however, that the kagome lattice is one of two interwoven magnetic sublattices and it is unclear how their magnetic frustration is effected by coupling between these. We will determine the ordered magnetic structures of these MOFs and probe for short range order at higher temperatures to establish the origin of their frustrated magnetic interactions.
DOI: 10.5286/isis.e.rb2010061-1
title: Magnetic Order in Tetrazolate Kagomé-like Frameworks

description: Materials with highly frustrated magnetic interactions can host novel states. There are, however, few known hosts for frustrated magnetism, such as the corner-sharing triangular kagome lattice. Metal-organic frameworks (MOFs), built from metal nodes linked by organic linkers, have high structural flexibility so exploration of these should be ideal for uncovering new candidates. Recently high magnetic frustration has been proposed to arise from a kagome lattice in copper and cobalt tetrazolate MOFs. Closer examination of these MOFs suggest, however, that the kagome lattice is one of two interwoven magnetic sublattices and it is unclear how their magnetic frustration is effected by coupling between these. We will determine the ordered magnetic structures of these MOFs and probe for short range order at higher temperatures to establish the origin of their frustrated magnetic interactions.
DOI: 10.5286/isis.e.rb2010035
title: Detecting O-O diatomics trapped in high energy density Li-ion battery cathode materials using Inelastic Neutron Scattering

description: The energy density of Li-ion batteries is currently restricted by the cathode material, typically a layered Li transition metal (TM) oxide. High energy densities can be accessed in Li-rich materials, such as Li1.2Ni0.13Mn0.54Co0.13O2, by oxidising the oxide ions in the crystal lattice in addition to the TMs present, however, this reaction triggers severe structural rearrangement, including suspected dimerization of oxidised oxide ions to form O-O bonds. Characterising these in the bulk of a solid inorganic material is very challenging, and conclusive identification remains elusive. We propose to use Inelastic Neutron Scattering to record the vibrational spectra of samples of Li1.2Ni0.13Mn0.54Co0.13O2 collected before and after O-oxidation across the range of frequencies expected from O-O diatomics to detect the appearance any O-O diatomic that may be present.
DOI: 10.5258/soton/d1475
title: Dataset for "Formal verification of run-to-completion style statecharts using Event-B"

description: Formal models and verification for case study supporting paper "Formal verification of run-to-completion style statecharts using Event-B" accepted for the Detect 2020 workshop. SCXML model, generated Event-B, LTL expression for temporal verification
DOI: 10.5281/zenodo.4034280
title: MIDAS hand-annotated news articles

description: This dataset was produced in 2020 from the data collected throughout 2019 for the development of the MIDAS project (http://www.midasproject.eu/) The data is distributed throughout 5 topics: - EUS: Childhood Obesity (UC Basque Country)<br> - FIN: Mental Health (UC Finland)<br> - IRE: Diabetes (UC Ireland)<br> - NIR: Children in Care (UC Northern Ireland)<br> - INF: Infectious Diseases including Coronavirus (UC Influenzanet) The available data comes in 3 kinds and file formats: TXT - the source of news including ID, title and body of text<br> CSV - the hand annotation of the news articles in TXT with 5 to 10 MeSH headings<br> JSON - the input file for the evaluation of the classifier, including the title, news article body and MeSH heading IDs (available from https://www.ncbi.nlm.nih.gov/mesh/) The CSV files with name starting in "f1_", "pr_", "re_" are the results of the F1/Precision/Recall evaluation for each of the cases. ## AUTHORS Joao Pita Costa, Anthony Staines, Jarmo Pääkkönen, Jenni Konttila, Joseba Bidaurrazaga, Oihana Belar, Christine Henderson ## ACKNOWLEDGMENTS This work was supported by the European Commission H2020 project MIDAS (G.A. nr. 727721). <br> ## LICENSE This dataset is licensed over Creative Commons.
description: This work was supported by the European Commission H2020 project MIDAS (G.A. nr. 727721).