cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1920398
title: Mechanism of hydride-ion mobility in a novel oxide-hydride

description: This proposal requests 7 days of beamtime on the quasielastic neutron scattering spectrometer OSIRIS to investigate the mechanism of hydride ion mobility in the recently discovered LaxSr4-xNiRuO4H4 (x = 0.5, 1, and 1.5) oxide-hydride phases. Ionic conductivity lays at the heart of the function of many technological devices, such as batteries and fuel cells, to name a few. Thus, besides being of considerable fundamental interests, these new materials are as well of technological relevances. The specific aims are to determine the time-scale and geometry of hydride ion dynamics, how it depends on temperature and on composition (x), relate to the dynamical nature of hydride ions in other oxide-hydride phases, and (with time) develop a generic understanding of H dynamics in oxides, stretching from hydridic to protic species.
DOI: 10.5286/isis.e.rb1920398-1
title: Mechanism of hydride-ion mobility in a novel oxide-hydride

description: This proposal requests 7 days of beamtime on the quasielastic neutron scattering spectrometer OSIRIS to investigate the mechanism of hydride ion mobility in the recently discovered LaxSr4-xNiRuO4H4 (x = 0.5, 1, and 1.5) oxide-hydride phases. Ionic conductivity lays at the heart of the function of many technological devices, such as batteries and fuel cells, to name a few. Thus, besides being of considerable fundamental interests, these new materials are as well of technological relevances. The specific aims are to determine the time-scale and geometry of hydride ion dynamics, how it depends on temperature and on composition (x), relate to the dynamical nature of hydride ions in other oxide-hydride phases, and (with time) develop a generic understanding of H dynamics in oxides, stretching from hydridic to protic species.
DOI: 10.5281/zenodo.3359046
title: Datasets used for T1000

description: Processed Human and Rat (Livery, Kidney) datasets from Open TG-GATEs which were used to develop T1000.
DOI: 10.5281/zenodo.3359047
title: Datasets used for T1000

description: Processed Human and Rat (Livery, Kidney) datasets from Open TG-GATEs which were used to develop T1000.
DOI: 10.5286/isis.e.rb1920361
title: Low temperature, high pressure phase transition of the Improper Ferroelectric HgMn7O12

description: We have found that the 134-perovskite, HgMn7O12 (HgAMnA3MnB4O12) exhibits improper ferroelectric coupling due to an unusual orbital ordering of the manganese cations on both the A and B-sites of the perovskite structure. This is at odds with the isostructural CaMn7O12, which undergoes a different sequence of phase transitions with decreasing temperature, resulting in a 3:1 charge ordered, non-polar ground state structure, whereas the Hg perovskite undergoes a further phase transition below 240 K to afford a 1:1 charge ordering and a polar ground state structure. We expect that by applying pressure to the HgMn7O12 low-temperature structure, we will force a reversal in the charge transfer process, which will give us insight into how the unusual charge and orbital physics surrounding the ferroelectric state in HgMn7O12 arises, and also how it could be induced in other related perovskites.
DOI: 10.5286/isis.e.rb1920361-1
title: Low temperature, high pressure phase transition of the Improper Ferroelectric HgMn7O12

description: We have found that the 134-perovskite, HgMn7O12 (HgAMnA3MnB4O12) exhibits improper ferroelectric coupling due to an unusual orbital ordering of the manganese cations on both the A and B-sites of the perovskite structure. This is at odds with the isostructural CaMn7O12, which undergoes a different sequence of phase transitions with decreasing temperature, resulting in a 3:1 charge ordered, non-polar ground state structure, whereas the Hg perovskite undergoes a further phase transition below 240 K to afford a 1:1 charge ordering and a polar ground state structure. We expect that by applying pressure to the HgMn7O12 low-temperature structure, we will force a reversal in the charge transfer process, which will give us insight into how the unusual charge and orbital physics surrounding the ferroelectric state in HgMn7O12 arises, and also how it could be induced in other related perovskites.
DOI: 10.5286/isis.e.rb1920476
title: Do defect structures in the pyrochlore Tb2Ti2O7 control hidden order or the thermal Hall effect?

description: The rare earth pyrochlores have been at the forefront of research into exotic magnetic phenomena for some years. In general they are of interest because they are frustrated - the interactions between magnetic moments in this crystal structure cannot be completely satisfied leading to unusual states with large degeneracies or fluctuations. These states are often fragile, as the persistence of such degeneracies to very low temperatures is unfavourable thermodynamically, and so they are sensitive to very tiny levels of disorder in the crystal structure that perturb the competing interactions. Tb2Ti2O7 has various low temperature states, and a very exotic thermal Hall effect, which may depend on the type and concentration of defects. Using SXD, we will compare crystals with more or less possible disorder to examine its role in the low temperature state and thermal Hall effect.
DOI: 10.5286/isis.e.rb1920476-1
title: Do defect structures in the pyrochlore Tb2Ti2O7 control hidden order or the thermal Hall effect?

description: The rare earth pyrochlores have been at the forefront of research into exotic magnetic phenomena for some years. In general they are of interest because they are frustrated - the interactions between magnetic moments in this crystal structure cannot be completely satisfied leading to unusual states with large degeneracies or fluctuations. These states are often fragile, as the persistence of such degeneracies to very low temperatures is unfavourable thermodynamically, and so they are sensitive to very tiny levels of disorder in the crystal structure that perturb the competing interactions. Tb2Ti2O7 has various low temperature states, and a very exotic thermal Hall effect, which may depend on the type and concentration of defects. Using SXD, we will compare crystals with more or less possible disorder to examine its role in the low temperature state and thermal Hall effect.
DOI: 10.5286/isis.e.rb1920618
title: A High Pressure Study of Para-Xylene

description: This proposal will explore the effect of elevated pressure on para-xylene. It is a raw material in the large scale synthesis of various polymers, including polyethylene terephthalate (PET).Recently p-xylene was crystallised and polymerised under high pressure. No structural details were obtained. We are proposing a careful high-pressure neutron diffraction study on p-xylene under quasi-hydrostatic conditions, with the aims of (i) identifying the evolution of structure as a function of pressure, including the changes in intermolecular interactions, (ii) to solve the structure of the monoclinic phase that was obtained by pressure-induced crystallisation at room temperature; iii) to study pressure induced polymerisation. These experimental results will be compared with the outputs from DFT-D calculations. These results will provide an enhanced understanding of the behaviour of p-xylene.
DOI: 10.5286/isis.e.rb1920618-1
title: A High Pressure Study of Para-Xylene

description: This proposal will explore the effect of elevated pressure on para-xylene. It is a raw material in the large scale synthesis of various polymers, including polyethylene terephthalate (PET).Recently p-xylene was crystallised and polymerised under high pressure. No structural details were obtained. We are proposing a careful high-pressure neutron diffraction study on p-xylene under quasi-hydrostatic conditions, with the aims of (i) identifying the evolution of structure as a function of pressure, including the changes in intermolecular interactions, (ii) to solve the structure of the monoclinic phase that was obtained by pressure-induced crystallisation at room temperature; iii) to study pressure induced polymerisation. These experimental results will be compared with the outputs from DFT-D calculations. These results will provide an enhanced understanding of the behaviour of p-xylene.
DOI: 10.5286/isis.e.rb1920677
title: Evolution of spin wave excitations of Mn3Sn in different magnetic ordered phases

description: Mn3Sn has very complex magnetic ordered phase, a clear magnetic phase transition happens at T=~280K accompanied by the vanishing of AHE.For our Mn3Sn crystal grown by flux method, by using polarised neutron diffraction, we found a magnetic reflection splitting below that usually known phase transition temperature T=280K indicating the existence of a new incommensurate magnetic ordered phase in Mn3Sn.So we would like to apply 4 days neutron beamtime at time of flight spectrometer Merlin to re-investigate the evolution of spin waves in these different magnetic ordered phases for better understanding of the exchange interactions and the influence of different magnetic ordered phase on this Weyl system.
DOI: 10.5286/isis.e.rb1920677-1
title: Evolution of spin wave excitations of Mn3Sn in different magnetic ordered phases

description: Mn3Sn has very complex magnetic ordered phase, a clear magnetic phase transition happens at T=~280K accompanied by the vanishing of AHE.For our Mn3Sn crystal grown by flux method, by using polarised neutron diffraction, we found a magnetic reflection splitting below that usually known phase transition temperature T=280K indicating the existence of a new incommensurate magnetic ordered phase in Mn3Sn.So we would like to apply 4 days neutron beamtime at time of flight spectrometer Merlin to re-investigate the evolution of spin waves in these different magnetic ordered phases for better understanding of the exchange interactions and the influence of different magnetic ordered phase on this Weyl system.
DOI: 10.5286/isis.e.rb1910579
title: Investigation of hydrogen/nickel and hydrogen/cobalt interactions in new metal foam and granulated Raney-type catalysts

description: Raney-nickel type catalysts are some of the most versatile technical agents for efficient hydrogenation reactions. Raney-type catalysts based on Fe, Co, Ru and other metals have also been developed.Recently, new preparation techniques were developed which impact on catalyst performance:1) Metal-foam catalysts based on (e.g.) nickel 2) Granulate qualities based on (e.g.) cobalt We wish to compare the results of the hydrogen/metal interaction and site occupation from a typical Raney-nickel-type catalyst powder with the INS data to be obtained from the novel catalysts. Progressive dehydrogenation of the catalysts will allow the different sites occupied by hydrogen (twofold, threefold, fourfold) to be observed.
DOI: 10.5286/isis.e.rb1920245
title: Low-dimensional glasses: Effect of occupational site disorder in the excess of low-frequency vibrational excitations

description: The present scientific case concerns a glass-forming system with even less degrees of freedom, namely the occupational disorder of high-temperature phase (I, P21/c) of para-Chloro-Nitro-benzene (p-CNB, C6H4ClNO2,) in which the occupational disorder (50:50 Cl:NO2 occupancy) involves rotation around a two-fold axis perpendicular to the plane of the molecules. We have already evidenced the dynamical glassy features of this phase as manifest by its thermal properties, namely specific heat and thermal conductivity, both displaying the excess within the Cp/T3 representation and the conductivity plateau, respectively. Our aim is to complement the measurements already carried out with data pertaining a fully ordered phase (II,P21) which we have been able to prepare and will therefore serve as an absolute reference.
DOI: 10.5286/isis.e.rb1920245-1
title: Low-dimensional glasses: Effect of occupational site disorder in the excess of low-frequency vibrational excitations

description: The present scientific case concerns a glass-forming system with even less degrees of freedom, namely the occupational disorder of high-temperature phase (I, P21/c) of para-Chloro-Nitro-benzene (p-CNB, C6H4ClNO2,) in which the occupational disorder (50:50 Cl:NO2 occupancy) involves rotation around a two-fold axis perpendicular to the plane of the molecules. We have already evidenced the dynamical glassy features of this phase as manifest by its thermal properties, namely specific heat and thermal conductivity, both displaying the excess within the Cp/T3 representation and the conductivity plateau, respectively. Our aim is to complement the measurements already carried out with data pertaining a fully ordered phase (II,P21) which we have been able to prepare and will therefore serve as an absolute reference.
DOI: 10.6084/m9.figshare.9223019
title: 05_SPCN.zip

description: raw EEG data with markers
DOI: 10.5061/dryad.9kj2fr6/1
title: EC Cyonasua Figure S1

description: FIGURE S1. Enlarged version of Figure 1 of the main text, showing the positions of the various non-sparassodont taxa mentioned in the main article. Legend for symbols is the same as Figure 1.
DOI: 10.5286/isis.e.rb1910579-1
title: Investigation of hydrogen/nickel and hydrogen/cobalt interactions in new metal foam and granulated Raney-type catalysts

description: Raney-nickel type catalysts are some of the most versatile technical agents for efficient hydrogenation reactions. Raney-type catalysts based on Fe, Co, Ru and other metals have also been developed.Recently, new preparation techniques were developed which impact on catalyst performance:1) Metal-foam catalysts based on (e.g.) nickel 2) Granulate qualities based on (e.g.) cobalt We wish to compare the results of the hydrogen/metal interaction and site occupation from a typical Raney-nickel-type catalyst powder with the INS data to be obtained from the novel catalysts. Progressive dehydrogenation of the catalysts will allow the different sites occupied by hydrogen (twofold, threefold, fourfold) to be observed.
DOI: 10.5286/isis.e.rb1920333
title: Magnetic excitations in single crystal BaFe2Se3

description: In this proposal, we propose to investigate the spin dynamics in the complex material BaFe2Se3. This material presents low dimensional magnetisme below 250K, combined with unusual orbital selective Mott insulator properties. Such a unique combination results in a difficult problematic on the magnetic properties of this system. Indeed, the spin dynamic on this system may require a theory beyond simple spin-wave theory. By measuring magnetic excitation on a single crystal of BaFe2Se3, we propose to obtain an exhaustive picture of magnetic excitations that will be compared to different models.
DOI: 10.5286/isis.e.rb1920333-1
title: Magnetic excitations in single crystal BaFe2Se3

description: In this proposal, we propose to investigate the spin dynamics in the complex material BaFe2Se3. This material presents low dimensional magnetisme below 250K, combined with unusual orbital selective Mott insulator properties. Such a unique combination results in a difficult problematic on the magnetic properties of this system. Indeed, the spin dynamic on this system may require a theory beyond simple spin-wave theory. By measuring magnetic excitation on a single crystal of BaFe2Se3, we propose to obtain an exhaustive picture of magnetic excitations that will be compared to different models.
DOI: 10.5286/isis.e.rb1920374
title: Role of Antifreeze Glycoproteins (AFGPs) in Preventing Ice-formation

description: Antifreeze glycoproteins (AFGPs) are an important biological complex and a novel set of proteins that can prohibit the formation of ice. The AFGPs can be extracted from the blood plasma of Antarctic notothenioids and northern cod. The configuration change in amino acids or (sub-) domain inside a protein is often responsible for its activity, which is closely connected to the thermal hysteresis (TH) of AFGP, a unique characteristic of this family of protein. In this proposed research we are going to explore how AFGPs can prevent ice formation in D2O and H2O solutions by studying the dynamics of its hydration water and bulk water in the solution in the time range of several tens of picoseconds and up to few nm using QENS at IRIS.
DOI: 10.5286/isis.e.rb1920374-1
title: Role of Antifreeze Glycoproteins (AFGPs) in Preventing Ice-formation

description: Antifreeze glycoproteins (AFGPs) are an important biological complex and a novel set of proteins that can prohibit the formation of ice. The AFGPs can be extracted from the blood plasma of Antarctic notothenioids and northern cod. The configuration change in amino acids or (sub-) domain inside a protein is often responsible for its activity, which is closely connected to the thermal hysteresis (TH) of AFGP, a unique characteristic of this family of protein. In this proposed research we are going to explore how AFGPs can prevent ice formation in D2O and H2O solutions by studying the dynamics of its hydration water and bulk water in the solution in the time range of several tens of picoseconds and up to few nm using QENS at IRIS.
DOI: 10.5286/isis.e.rb1920520
title: In situ SANS study of a protein- graphene oxide (GO) co-assembly system

description: Supramolecular chemistry offers an exciting opportunity to assemble materials with molecular precision. However, there remains an unmet need to turn molecular self-assembly into functional materials and devices with practical applications. We have recently identified a hierarchical ELastin-like recombinamer (ELR)-GO co-assembling system that takes advantage of ELR disorder-to-order transitions at its transition temperature (Tt, 30 °C) to access non-equilibrium and generate functional dynamic materials for tissue engineering scaffolds or organ-on-a-chip devices.However, the precise mechanism with which ELR interact with GO is still unclear, the ELR confirmation and its key disorder-order transition in real time upon interaction with GO in situ will be answered by SANS.
DOI: 10.5525/gla.researchdata.786
title: In vitro evidence consistent with an interaction between wild type and a mutant SOD1 protein associated with canine degenerative myelopathy

description: The data sets are associated with four experimental approaches to investigate a mutant gene that had been cloned into a vector plasmid to generate fluorescent tagged (Cherry or GFP wildtype or mutant SOD1 proteins: a. a collection of fluorescent images of cells to count aggregate positive cells (WT and Mutant (DM) with GFP or Cherry) (JPEGS format) b. A collection of western blots that confirm the expression of the SOD1 fusion protein, the fluorescent protein only and loading control with b-actin. (Tiff format) c. A native gel treated with NBT to display SOD1 activity. Corresponding western blots shown to confirm SOD1 fusion protein expression. (Tiff format) d. Confocal images showing the co-expression of wild type and mutant fusion proteins within cellular aggregates. (Tiff format) e. Western blot of immunoprecipitation (pull down) products supporting the co-precipitation of wildtype and mutant SOD1. (Tiff format)
DOI: 10.6084/m9.figshare.9223019.v1
title: 05_SPCN.zip

description: raw EEG data with markers
DOI: 10.5286/isis.e.rb1920006
title: In situ hydration study of the novel ionic conductor Ba7MoNb4O20

description: Oxide-ion and proton-conducting materials attract considerable interest thanks to their application as electrolytes in solid-oxide fuel cells (SOFCs). We have recently identified remarkable oxide ion and proton conductivity in Ba7MoNb4O20, a 7H hexagonal perovskite derivative. Ba7MoNb4O20 presents a complex structure, with positional oxygen disorder along palmierite-like layers leading to mixed coordination of the Mo/Nb cations. Via neutron diffraction measurements under controlled temperature and atmosphere, we aim to investigate in more detail the structural features of Ba7MoNb4O20 and study the hydration process in situ, in order to locate the possible proton sites and the ionic migration pathways within the crystal lattice. This study will help to understand the mechanism of oxide-ion and proton diffusion in this fascinating novel conductor.
DOI: 10.5286/isis.e.rb1920006-1
title: In situ hydration study of the novel ionic conductor Ba7MoNb4O20

description: Oxide-ion and proton-conducting materials attract considerable interest thanks to their application as electrolytes in solid-oxide fuel cells (SOFCs). We have recently identified remarkable oxide ion and proton conductivity in Ba7MoNb4O20, a 7H hexagonal perovskite derivative. Ba7MoNb4O20 presents a complex structure, with positional oxygen disorder along palmierite-like layers leading to mixed coordination of the Mo/Nb cations. Via neutron diffraction measurements under controlled temperature and atmosphere, we aim to investigate in more detail the structural features of Ba7MoNb4O20 and study the hydration process in situ, in order to locate the possible proton sites and the ionic migration pathways within the crystal lattice. This study will help to understand the mechanism of oxide-ion and proton diffusion in this fascinating novel conductor.
DOI: 10.5286/isis.e.rb1920076
title: Low-energy dynamics and emergent excitations in the cubic NTE material Cd(CN)2

description: Cadmium cyanide is a negative thermal expansion material: it shrinks  rather than expands  when heated. We are proposing to carry out an inelastic neutron scattering experiment on the MARI spectrometer. This experiment will allow us to work out exactly how the structure of cadmium cyanide responds to temperature. We are trying to answer the question: when the material is heated, how do its atoms vibrate? Answering this will allow us to work out the mechanism responsible for its negative thermal expansion effect. This question might have been asked (and answered) many years ago, were it not for the fact that cadmium absorbs neutrons incredibly strongly. What's changed is that we now have access to a sample made from a single isotope of cadmium that is actually a good neutron scatterer, rather than a good neutron absorber.
DOI: 10.5286/isis.e.rb1920076-1
title: Low-energy dynamics and emergent excitations in the cubic NTE material Cd(CN)2

description: Cadmium cyanide is a negative thermal expansion material: it shrinks  rather than expands  when heated. We are proposing to carry out an inelastic neutron scattering experiment on the MARI spectrometer. This experiment will allow us to work out exactly how the structure of cadmium cyanide responds to temperature. We are trying to answer the question: when the material is heated, how do its atoms vibrate? Answering this will allow us to work out the mechanism responsible for its negative thermal expansion effect. This question might have been asked (and answered) many years ago, were it not for the fact that cadmium absorbs neutrons incredibly strongly. What's changed is that we now have access to a sample made from a single isotope of cadmium that is actually a good neutron scatterer, rather than a good neutron absorber.
DOI: 10.5286/isis.e.rb1920520-1
title: In situ SANS study of a protein- graphene oxide (GO) co-assembly system

description: Supramolecular chemistry offers an exciting opportunity to assemble materials with molecular precision. However, there remains an unmet need to turn molecular self-assembly into functional materials and devices with practical applications. We have recently identified a hierarchical ELastin-like recombinamer (ELR)-GO co-assembling system that takes advantage of ELR disorder-to-order transitions at its transition temperature (Tt, 30 °C) to access non-equilibrium and generate functional dynamic materials for tissue engineering scaffolds or organ-on-a-chip devices.However, the precise mechanism with which ELR interact with GO is still unclear, the ELR confirmation and its key disorder-order transition in real time upon interaction with GO in situ will be answered by SANS.