cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1969001-1
title: Exploring the magnetic correlations in new skyrmion hosting systems

description: Magnetic skyrmions are topological protected spin textures with particle-like properties and nano-scale dimensions. In cubic bulk magnets, in the absence of a centre of symmetry, skyrmions are stabilized by the Dzyaloshinskii-Moriya interaction and occur spontaneously in a small pocket of the magnetic field - temperature, just below the transition temperature Tc. Recent theoretical studies showed that skyrmions can also exist in magnets with conventional centrosymmetric crystal lattices. We have identified a series of systems, that could potentially host skyrmions and are in the process of synthesising them. Besides lab-based characterisation, such as X-rays and SQUID magnetisation measurements, SANS measurements are required to give the final answer concerning the nature of the magnetic correlations and the stabilisation of skyrmions.
DOI: 10.5286/isis.e.rb1900156
title: Determination of the neutron scattering length of calcium by means of total scattering

description: Neutron scattering lengths are a fundamental basis for neutron diffraction. A very recent paper has reported a scattering length value for calcium that is at variance with previous values. We recently invented a total scattering method of scattering length determination, and we propose to apply it to Ca. The value we obtain for the scattering length of Ca may show whether the new value is correct. The result will be important for all neutron diffraction studies of samples containing Ca.
DOI: 10.5286/isis.e.rb1900156-1
title: Determination of the neutron scattering length of calcium by means of total scattering

description: Neutron scattering lengths are a fundamental basis for neutron diffraction. A very recent paper has reported a scattering length value for calcium that is at variance with previous values. We recently invented a total scattering method of scattering length determination, and we propose to apply it to Ca. The value we obtain for the scattering length of Ca may show whether the new value is correct. The result will be important for all neutron diffraction studies of samples containing Ca.
DOI: 10.5286/isis.e.rb2010676
title: Magnetic excitations in a two a dimensional J1/J1’ rectangular lattice coupled by oxalate and fluoride bridges

description: We wish to study the first in a new series of recently synthesised compounds exhibiting low dimensionsal magnetism in which 3d transition metal ions are exchange coupled via oxalate and fluoride bridges. In this particular structure the Fe or Co ions lie at the corners of a rectangular lattice within a layer that is exchange decoupled from neighbouring layer. While the essential exchange coupiing is two dimensional the system does exhibit long range three dimensonal antiferromagnetic order, though the structure adopted is different for Fe and Co. We propose to study the spin wave excitations below the ordering transition and also signatures of the two dimensional correlations close to and above the transition. We would also like to look for low lying single ion exictations that might lead to local anisotropy influencing the long range order stabiised via dipolar interlay coupling.
DOI: 10.5286/isis.e.rb2010676-1
title: Magnetic excitations in a two a dimensional J1/J1’ rectangular lattice coupled by oxalate and fluoride bridges

description: We wish to study the first in a new series of recently synthesised compounds exhibiting low dimensionsal magnetism in which 3d transition metal ions are exchange coupled via oxalate and fluoride bridges. In this particular structure the Fe or Co ions lie at the corners of a rectangular lattice within a layer that is exchange decoupled from neighbouring layer. While the essential exchange coupiing is two dimensional the system does exhibit long range three dimensonal antiferromagnetic order, though the structure adopted is different for Fe and Co. We propose to study the spin wave excitations below the ordering transition and also signatures of the two dimensional correlations close to and above the transition. We would also like to look for low lying single ion exictations that might lead to local anisotropy influencing the long range order stabiised via dipolar interlay coupling.
DOI: 10.5286/isis.e.rb2010686
title: Total scattering study of silicon diimide

description: Inorganic imide materials are of interest for a range of energy storage applications, such as hydrogen storage and ammonia synthesis and decomposition. However, they have been overlooked for broader applications. Silicon diimide, Si(NH)2, is one of the only covalent inorganic imides known, and yet its structure is essentially unknown. It is amorphous and expected to show significant structural similarities with amorphous silica – the close relationship between imide and oxide materials may help unlock new functional imide materials. Two days of experimental time on SANDALS are requested in order to measure neutron total scattering data on silicon diimide in order to develop a structural model which will serve as the foundation for future investigations into silicon-based imide materials.
DOI: 10.5286/isis.e.rb2010686-1
title: Total scattering study of silicon diimide

description: Inorganic imide materials are of interest for a range of energy storage applications, such as hydrogen storage and ammonia synthesis and decomposition. However, they have been overlooked for broader applications. Silicon diimide, Si(NH)2, is one of the only covalent inorganic imides known, and yet its structure is essentially unknown. It is amorphous and expected to show significant structural similarities with amorphous silica – the close relationship between imide and oxide materials may help unlock new functional imide materials. Two days of experimental time on SANDALS are requested in order to measure neutron total scattering data on silicon diimide in order to develop a structural model which will serve as the foundation for future investigations into silicon-based imide materials.
DOI: 10.5286/isis.e.rb2000163
title: ChipIR Commercial Access Infineon OX13new - week43/2020

description: High-voltage power semiconductor devices, such as IGBTs, diodes and MOSFETs are susceptible to destructive failure due to terrestrial cosmic radiation (CR), notably the nucleon part. As a consequence, device development has to ensure adequate radiation hardness for every device technology. This aim can only partly be met by device and technology simulations and, therefore, also calls for extensive device tests. In order to reduce testing times accelerated irradiation tests at facilities with a nucleon energy spectrum close to the natural terrestrial CR are essential. The thus obtained failures rates will be compared to simulation predictions and storage tests.
DOI: 10.5286/isis.e.rb2000163-1
title: ChipIR Commercial Access Infineon OX13new - week43/2020

description: High-voltage power semiconductor devices, such as IGBTs, diodes and MOSFETs are susceptible to destructive failure due to terrestrial cosmic radiation (CR), notably the nucleon part. As a consequence, device development has to ensure adequate radiation hardness for every device technology. This aim can only partly be met by device and technology simulations and, therefore, also calls for extensive device tests. In order to reduce testing times accelerated irradiation tests at facilities with a nucleon energy spectrum close to the natural terrestrial CR are essential. The thus obtained failures rates will be compared to simulation predictions and storage tests.
DOI: 10.5286/isis.e.rb2010795-2
title: Investigating the composition of small Hellenistic silver coins using negative muons

description: The quality of ancient silver coinage is often seen as a comment on the fiscal health of the issuing states. This is nowhere more apparent than with Roman coinages, which witnessed heavy debasements during the first three centuries of our era. Two processes are detectable: a reduction in the fineness of the alloys; and a reduction in weight standards. However, the hypothesis here is that the two processes are interlinked, and that the second is largely an illusion caused by the first. One of the most reliable techniques for doing this is to sample by drilling into the cylindrical edge of the coin, discarding the first millimetre or so of turnings and retaining the sample from deeper within. However, for small, or thin coins, such an approach is not possible. Negative muons offer the possibility of a non-destructive multi-elemental analysis
DOI: 10.5286/isis.e.rb2000141
title: Selective reductive amination of biomass-derived aldehydes/ketones to primary amines

description: Primary amines are important feedstocks to many industries but are highly challenging to synthesise in bulk. We request 7 days on TOSCA to carry out inelastic neutron scattering (INS) study of a multifunctional catalyst for the efficient reductive amination of biomass-derived aldehydes and ketones with high selectivity to primary amines. The proposed study will investigate the vibrational spectroscopy of the catalyst, adsorption of guest molecules and any possible reaction intermediates on catalyst surface. In particular, this study aims to reveal the roles of the MOF on promoting the catalytic efficiency and selectivity. This recently-discovered multifunctional catalyst by our group exhibit extremely high selectivity of reductive amination of biomass-derived substrates to primary amines with significant industrial value.
DOI: 10.5286/isis.e.rb2000141-1
title: Selective reductive amination of biomass-derived aldehydes/ketones to primary amines

description: Primary amines are important feedstocks to many industries but are highly challenging to synthesise in bulk. We request 7 days on TOSCA to carry out inelastic neutron scattering (INS) study of a multifunctional catalyst for the efficient reductive amination of biomass-derived aldehydes and ketones with high selectivity to primary amines. The proposed study will investigate the vibrational spectroscopy of the catalyst, adsorption of guest molecules and any possible reaction intermediates on catalyst surface. In particular, this study aims to reveal the roles of the MOF on promoting the catalytic efficiency and selectivity. This recently-discovered multifunctional catalyst by our group exhibit extremely high selectivity of reductive amination of biomass-derived substrates to primary amines with significant industrial value.
DOI: 10.5286/isis.e.rb2010774
title: Metastable Shallow Muonium States in Solid Nitrogen

description: We recently measured detailed QLCR spectra in solid nitrogen that can be described well using Path Integral Molecular Dynamics (PIMD) to model quantum delocalisation of the muon and its effect on the electric field gradient at the neighbouring nitrogen sites, an important factor determining the QLCR spectrum. During these QLCR studies of the diamagnetic states we discovered additional new metastable paramagnetic states with ALC resonances having weak HFC of order 4 MHz. This relatively weak coupling is reminiscent of the shallow donor muonium states found in some semiconductors, e.g. CdS and ZnO, which have sub MHz HFC. The new N2 states are the first examples of shallow muonium states outside the semiconductor field. TF muSR and ALC will be used to fully characterize these states and their lifetimes. PIMD will then be used for modelling these new delocalised paramagnetic states
DOI: 10.5286/isis.e.rb2010774-1
title: Metastable Shallow Muonium States in Solid Nitrogen

description: We recently measured detailed QLCR spectra in solid nitrogen that can be described well using Path Integral Molecular Dynamics (PIMD) to model quantum delocalisation of the muon and its effect on the electric field gradient at the neighbouring nitrogen sites, an important factor determining the QLCR spectrum. During these QLCR studies of the diamagnetic states we discovered additional new metastable paramagnetic states with ALC resonances having weak HFC of order 4 MHz. This relatively weak coupling is reminiscent of the shallow donor muonium states found in some semiconductors, e.g. CdS and ZnO, which have sub MHz HFC. The new N2 states are the first examples of shallow muonium states outside the semiconductor field. TF muSR and ALC will be used to fully characterize these states and their lifetimes. PIMD will then be used for modelling these new delocalised paramagnetic states
DOI: 10.21227/6zsc-p071
title: SEN12-FLOOD

description: These last decades, Earth Observation brought quantities of new perspectives from geosciences to human activity monitoring. As more data became available, artificial intelligence techniques led to very successful results for understanding remote sensing data. Moreover, various acquisition techniques such as Synthetic Aperture Radar (SAR) can also be used for problems that could not be tackled only through optical images. This is the case for weather-related disasters such as floods or hurricanes, which are generally associated with large clouds cover. Yet, machine learning on SAR data is still considered challenging due to the lack of available labeled data. This dataset is composed of co-registered optical and SAR images time series for the detection of flood events.
DOI: 10.5286/isis.e.rb2070019
title: Possible spin nematic transition in S=1 dimer compound Cs3V2Cl9

description: Cs3V2Cl9 is made up with V3+ (S=1) dimer units, which form triangular lattice in basal c-plane. We measured specific heat and magnetic susceptibility of this material using single crystal and found two successive orders at about 4 and 17 K, contrary to the previous report. The former transition at the lower temperature may be a magnetic transition but detail is not known. The latter one is neither a mere structural transition nor a usual magnetic transition. One possibility of the phase transition without usual magnetic order is a spin nematic order in which quadrupole moments, not the magnetic moments, play as an order parameter. It is challenging task to detect the spin nematic phase. We expect thermally fluctuating quadupole moments may induce small magnetic moments which are able to interact muon spins. The aim of this proposal is to investigate the nature of these transitions.
DOI: 10.5286/isis.e.rb2070019-1
title: Possible spin nematic transition in S=1 dimer compound Cs3V2Cl9

description: Cs3V2Cl9 is made up with V3+ (S=1) dimer units, which form triangular lattice in basal c-plane. We measured specific heat and magnetic susceptibility of this material using single crystal and found two successive orders at about 4 and 17 K, contrary to the previous report. The former transition at the lower temperature may be a magnetic transition but detail is not known. The latter one is neither a mere structural transition nor a usual magnetic transition. One possibility of the phase transition without usual magnetic order is a spin nematic order in which quadrupole moments, not the magnetic moments, play as an order parameter. It is challenging task to detect the spin nematic phase. We expect thermally fluctuating quadupole moments may induce small magnetic moments which are able to interact muon spins. The aim of this proposal is to investigate the nature of these transitions.
DOI: 10.5286/isis.e.rb2010123
title: Neutron Powder Diffraction Studies of Decorated Zeolites for Alkyne/Alkene Separations

description: Efficient removal of alkyne impurities for the production of polymer-grade lower olefins remains an important and challenging target for many industries. We seek to develop highly stable decorated zeolites as efficient alkyne/alkene separation materials and request 3 days on WISH to study the binding sites of adsorbed hydrocarbon molecules (C2D2/C2D4/C3D4/C3D6) within two best-performing zeolites, M@FAU (M=Ni, Cu). This proposal will investigate the locations of hydrocarbon molecules, defining the preferred orientation of molecules with respect to the active Ni/Cu sites. Under ambient conditions, Ni@FAU shows exceptional adsorption of alkynes and efficient separations of acetylene/ethylene and propyne/propylene mixtures with unprecedented separation selectivities of 100 and 92, respectively. The proposed study aims to reveal the nature of this interaction.
DOI: 10.5286/isis.e.rb2010123-1
title: Neutron Powder Diffraction Studies of Decorated Zeolites for Alkyne/Alkene Separations

description: Efficient removal of alkyne impurities for the production of polymer-grade lower olefins remains an important and challenging target for many industries. We seek to develop highly stable decorated zeolites as efficient alkyne/alkene separation materials and request 3 days on WISH to study the binding sites of adsorbed hydrocarbon molecules (C2D2/C2D4/C3D4/C3D6) within two best-performing zeolites, M@FAU (M=Ni, Cu). This proposal will investigate the locations of hydrocarbon molecules, defining the preferred orientation of molecules with respect to the active Ni/Cu sites. Under ambient conditions, Ni@FAU shows exceptional adsorption of alkynes and efficient separations of acetylene/ethylene and propyne/propylene mixtures with unprecedented separation selectivities of 100 and 92, respectively. The proposed study aims to reveal the nature of this interaction.
DOI: 10.5286/isis.e.rb2010001
title: Copy of: Adsorption of aqueous carboxylates to mica in the presence of cations

description: Release of oil bound to clay minerals by exchange of bridging cations for non-bridging ones is postulated as a major mechanism for enhanced oil recovery. In this work we propose to investigate the difference in bridging behaviour between different cations and different anionic head groups, and aim to probe what salt concentration allows removal of bridged organic molecules
DOI: 10.5286/isis.e.rb2010001-1
title: Copy of: Adsorption of aqueous carboxylates to mica in the presence of cations

description: Release of oil bound to clay minerals by exchange of bridging cations for non-bridging ones is postulated as a major mechanism for enhanced oil recovery. In this work we propose to investigate the difference in bridging behaviour between different cations and different anionic head groups, and aim to probe what salt concentration allows removal of bridged organic molecules
DOI: 10.5286/isis.e.rb2010735
title: Unravelling the distinct biological activities of the four industrially- and medically-important human IgG1-IgG4 antibody subclasses

description: The different antibody hinges at the centre of the human IgG1, IgG2, IgG3 and IgG4 subclasses are key to their very different reactivities, such as binding to their Fc receptors. A molecular understanding of these marked molecular differences between the subclasses is key for understanding major applications of the human antibodies as pharmaceuticals, as well as the role of IgG in disease. We have an extensive background in the atomistic modelling of IgG1, IgG2 and IgG4 antibodies. We have obtained very clean preparations of polyclonal and myeloma human IgG3, and have high quality X-ray scattering data on this. By performing neutron scattering of these IgG3 and their deglycosylated forms, and submitting the scattering curves to atomistic modelling, we will identify the solution structures of this important subclass and how its stability is affected by glycans.
DOI: 10.6084/m9.figshare.12967106
title: Data for SAMICU

description: Dataset of the paper Assessment of mobilization capacity in 10 different ICU scenarios by different professions
DOI: 10.5286/isis.e.rb2010735-1
title: Unravelling the distinct biological activities of the four industrially- and medically-important human IgG1-IgG4 antibody subclasses

description: The different antibody hinges at the centre of the human IgG1, IgG2, IgG3 and IgG4 subclasses are key to their very different reactivities, such as binding to their Fc receptors. A molecular understanding of these marked molecular differences between the subclasses is key for understanding major applications of the human antibodies as pharmaceuticals, as well as the role of IgG in disease. We have an extensive background in the atomistic modelling of IgG1, IgG2 and IgG4 antibodies. We have obtained very clean preparations of polyclonal and myeloma human IgG3, and have high quality X-ray scattering data on this. By performing neutron scattering of these IgG3 and their deglycosylated forms, and submitting the scattering curves to atomistic modelling, we will identify the solution structures of this important subclass and how its stability is affected by glycans.
DOI: 10.5281/zenodo.4034269
title: Illumina short read DNA-seq of Solanum habrochaites PI127826 and LA1777 DNA

description: Illumina paired-end HiSeqX reads from the genomic DNA isolated from young leaves of three plants from S. habrochaites: Solanum habrochaites PI127826 Solanum habrochaites LA1777 (wild-type) Solanum habrochaites LA1777 X-ray mutated to allow self-compatibility <strong>Variant Call Format file (VCF files)</strong> Variants have been called from this DNA-seq file using the Solanum lycopersicum ITAG4.0 genome assembly and a custom-made variant-calling pipeline. S. habrochaites PI127826 variants: PI127826.vcf.tar.gz
DOI: 10.5286/isis.e.rb2010442
title: Distinguishing between the Frenkel and Widom lines in supercritical Nitrogen

description: In recent years narrow transitions between gaslike and liquidlike behaviour of fluids at temperatures significantly exceeding the critical temperature Tc (above 6Tc) and densities over double the critical density were observed. Some explained this by extrapolating Widom lines (thermodynamic continuation of vapour pressure curve) from the critical point (CP) and others with newly proposed Frenkel line. The Frenkel line is unrelated to the CP, Widom lines and vapour pressure curve. It should follow P,T path beginning in subcritical region at significantly higher density than the CP and following a roughly isochoric path into the supercritical region. Here we propose to obtain key data missing in this puzzle: A single study along P,T path encountering Widom lines then, at higher density, the Frenkel line. This will enable us to distinguish the effects of these different transitions.
DOI: 10.25345/c5gt9j
title: MassIVE MSV000086165 - GNPS_PJS-11P-7-10-3_raw data_Bacillus subtilis_upload
title: Two new compounds were extracted from Bacillus subtilis and analyzed using Waters-UPLC-QTof.
DOI: 10.5286/isis.e.rb2010442-1
title: Distinguishing between the Frenkel and Widom lines in supercritical Nitrogen

description: In recent years narrow transitions between gaslike and liquidlike behaviour of fluids at temperatures significantly exceeding the critical temperature Tc (above 6Tc) and densities over double the critical density were observed. Some explained this by extrapolating Widom lines (thermodynamic continuation of vapour pressure curve) from the critical point (CP) and others with newly proposed Frenkel line. The Frenkel line is unrelated to the CP, Widom lines and vapour pressure curve. It should follow P,T path beginning in subcritical region at significantly higher density than the CP and following a roughly isochoric path into the supercritical region. Here we propose to obtain key data missing in this puzzle: A single study along P,T path encountering Widom lines then, at higher density, the Frenkel line. This will enable us to distinguish the effects of these different transitions.