cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb2300026
title: Tunable Anomalous Hall Effect in Non-collinear Antiferromagnetic Mn3NiN Thin Films

description: We propose neutron diffraction measurements on high-quality epitaxial Mn3NiN films to validate the link between subtle changes in antiferromagnetic structure and large changes in the electronic sector as evidenced by the anomalous Hall effect. Confirmation of this mechanism will spur the emergence of a new platform for highly-efficient spintronic devices.
DOI: 10.5286/isis.e.rb2310178-1
title: Exploring the origin of low thermal conductivity in thermoelectric Cu2ZnGeSe4

description: Diamond-like quaternary chalcogenides, including Cu2ZnGeSe4, are attracting considerable interest for their potential as absorbers for solar cells and for thermoelectric energy recovery. Cu2ZnGeSe4 exhibits an electronic transition at 473 K. Analysis of variable-temperature neutron diffraction data has revealed that an order-disorder transition, accompanied by the onset of copper ion mobility, occurs at this temperature. This transition results in a significant reduction in the lattice thermal conductivity of Cu2ZnGeSe4. Here, we seek to gain a better understanding of the effect of copper ionic mobility on the lattice thermal conductivity and the vibrational phonon modes of this material.
DOI: 10.21233/n3sf6x
title: Baker Lake Site 3 pollen surface sample dataset

description: Raw data for the Baker Lake Site 3 pollen surface sample dataset submitted to the Neotoma Paleoecology Database. Data is available through the landing page in JSON format. The landing page referenced by the DOI also contains links to publications and a map-based viewer for the dataset. The Neotoma Paleoecology Database maintains a homepage at https://www.neotomadb.org.
DOI: 10.3535/4fe-c85-abn
title: Orchis purpurea subsp. purpurea

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2220121
title: Neutron scattering studies across the 1st-order phase-transition resulting coexistence of Z-type charge and bond orders in metallic NaRu2O4
DOI: 10.5286/isis.e.rb2220121-1
title: Neutron scattering studies across the 1st-order phase-transition resulting coexistence of Z-type charge and bond orders in metallic NaRu2O4
DOI: 10.5286/isis.e.rb2310705-3
title: Confining the Binding: Deep Inelastic Neutron Scattering of D2O in Molecular Transport Membrane FAD55

description: In this proposal we wish to characterise the deuteron kinetic energy of D2O confined within molecular transport membrane FAD55. This study will link the longer timescale molecular diffusion and reorganisation motions with a local probe of the water confinement. Confinement of water in multiscale and complex materials, particularly those with an organic framework, is often difficult to examine using incoherent neutron spectroscopy due to their high proton concentration and multitude of C-H bonds dominating the framework and framework-water spectra. We exploit the kinematics of VESUVIO to isolate the absorbed water through deuterium exchange.
DOI: 10.3535/r9c-t69-q5n
title: Nigella arvensis subsp. aristata (Sm.) Nyman

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/t52-37k-1nc
title: Orchis × hybrida (Lindl.) Boenn. ex Rchb.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2220041
title: Robust Porous MOF Materials for SO2 capture via Simultaneous Microwave Dielectric Spectroscopy and Time-resolved Neutron Diffraction
DOI: 10.5286/isis.e.rb2220041-1
title: Robust Porous MOF Materials for SO2 capture via Simultaneous Microwave Dielectric Spectroscopy and Time-resolved Neutron Diffraction
DOI: 10.3535/4q1-5ms-zs3
title: Pyrethrum corymbosum (L.) Scop.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/fl8-glt-a6c
title: Nigella arvensis subsp. aristata (Sm.) Nyman

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2235500-8
title: Startup and Calibration
DOI: 10.5286/isis.e.rb2310585
title: Can photo-muSR measure spin-polarised states in NV- centres in diamond?

description: Here we propose a photoexcited muon spin spectroscopy experiment to measure an “initialised” state in negatively charged nitrogen-vacancy (NV-) centres in diamond. In this spin state, two unpaired electrons are in the m_s = 0 spin state where the electron spins are antiparallel. Neutral tetrahedral interstitial muonium states diffuse rapidly through diamond crystal lattices and react with defect centres. The Mu states with a total spin of 1 (spins of a muon and a bound electron are parallel with each other) are expected to interact more efficiently with the m_s = 0 spin state, where both electron spins are available. Hence, the optical pumping is expected to enhance the muon spin relaxation rate.
DOI: 10.5286/isis.e.rb2310585-1
title: Can photo-muSR measure spin-polarised states in NV- centres in diamond?

description: Here we propose a photoexcited muon spin spectroscopy experiment to measure an “initialised” state in negatively charged nitrogen-vacancy (NV-) centres in diamond. In this spin state, two unpaired electrons are in the m_s = 0 spin state where the electron spins are antiparallel. Neutral tetrahedral interstitial muonium states diffuse rapidly through diamond crystal lattices and react with defect centres. The Mu states with a total spin of 1 (spins of a muon and a bound electron are parallel with each other) are expected to interact more efficiently with the m_s = 0 spin state, where both electron spins are available. Hence, the optical pumping is expected to enhance the muon spin relaxation rate.
DOI: 10.3535/8gc-vnq-d70
title: Orchis militaris L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2235009-5
title: HRPD instrument calibration
DOI: 10.5286/isis.e.rb2335512-5
title: Polaris Calibration - 2023 FY Cycles
DOI: 10.3535/g8k-q67-kvj
title: Aquilegia kitaibelii Schott

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/z25-9sw-31t
title: Nigella arvensis subsp. aristata (Sm.) Nyman

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2220396-2
title: Spin waves modes in the AFM and helicoidal phases of CuO
DOI: 10.5286/isis.e.rb2310400-1
title: Deep Eutectic Solvents: interaction with a biologically relevant peptide.

description: Deep Eutectic Solvents (DESs) are a new class of green solvents made by the complexation of a hydrogen bond-capable salt with a neutral hydrogen bond donor species. The rationale behind the present proposal is to seek to what extent a given DES can replace for water molecules in the salvation shell of a model peptide. To tackle this issue, we propose to investigate the structure of the solvation shell, at an atomistic level, of the tri-peptide Glutathione (GSH), a simple yet biologically-relevant peptide with anti-oxidant properties. Previous studies have highlighted the ability of water to distinguish two chemically identical carboxylate sites on the peptide, with the hydration shells differing both with respect to the number of water molecules and their spatial distribution around these sites. This unpredicted observation suggests different solvent accessibility for the carboxylate sites, a key factor for the early stages of protein folding and protein.ligand interactions. The proposed experiment should provide an answer to the following questions; are the asymmetric hydration shells observed for GSH in water, characteristic of water or their difference is due to the specific peptide sites? Can we alter the reduction/oxidation reaction leading to the oxidized GSH when GSH is in a DES?
DOI: 10.5286/isis.e.rb2335512-6
title: Polaris Calibration - 2023 FY Cycles
DOI: 10.3535/fbp-rv3-11b
title: Pyrethrum corymbosum (L.) Scop.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2190188-1
title: Supramolecular structures of rapeseed proteins as food ingredients
DOI: 10.5286/isis.e.rb2310400
title: Deep Eutectic Solvents: interaction with a biologically relevant peptide.

description: Deep Eutectic Solvents (DESs) are a new class of green solvents made by the complexation of a hydrogen bond-capable salt with a neutral hydrogen bond donor species. The rationale behind the present proposal is to seek to what extent a given DES can replace for water molecules in the salvation shell of a model peptide. To tackle this issue, we propose to investigate the structure of the solvation shell, at an atomistic level, of the tri-peptide Glutathione (GSH), a simple yet biologically-relevant peptide with anti-oxidant properties. Previous studies have highlighted the ability of water to distinguish two chemically identical carboxylate sites on the peptide, with the hydration shells differing both with respect to the number of water molecules and their spatial distribution around these sites. This unpredicted observation suggests different solvent accessibility for the carboxylate sites, a key factor for the early stages of protein folding and protein.ligand interactions. The proposed experiment should provide an answer to the following questions; are the asymmetric hydration shells observed for GSH in water, characteristic of water or their difference is due to the specific peptide sites? Can we alter the reduction/oxidation reaction leading to the oxidized GSH when GSH is in a DES?
DOI: 10.5286/isis.e.rb2390063-1
title: Structure Solution of Li3InCl6xD2O
DOI: 10.3535/eae-wr6-4k0
title: Orchis purpurea subsp. purpurea

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/gf2-8f0-76s
title: Aquilegia nigricans Baumg.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2320222
title: The structure of THF-water mixtures and clathrates in nanoscale confinement - 2

description: Understanding the properties of fluids confined to nanometer scale pores is essential to predict and control a wide range of natural and industrial processes. In this proposal we would like to study the structure of mixtures of tetrahydrofuran (C4H8O, THF) and water in mesoporous silicas with pores of the order 3 - 10nm diameter. A the composition we would like to study (1:3.3 THF:water) the liquids are miscible at ambient temperature, but the mixture sites under a critical point for closed-loop phase separation. By measureing the structure in confinement we will be able to determine whether the interfaces destabilise the phase diagram, to cause surface adsorption of THF. Our hypothesis based on our previous experiment at a lower concentration (RB2210033) is that we will see demixing - we are excited to confirm and quantify this effect. We note also that THF-water is a clathrate forming system, and parallel studies are unearthing fascinating confinement effects at lower temperatures.
DOI: 10.5286/isis.e.rb2320222-1
title: The structure of THF-water mixtures and clathrates in nanoscale confinement - 2

description: Understanding the properties of fluids confined to nanometer scale pores is essential to predict and control a wide range of natural and industrial processes. In this proposal we would like to study the structure of mixtures of tetrahydrofuran (C4H8O, THF) and water in mesoporous silicas with pores of the order 3 - 10nm diameter. A the composition we would like to study (1:3.3 THF:water) the liquids are miscible at ambient temperature, but the mixture sites under a critical point for closed-loop phase separation. By measureing the structure in confinement we will be able to determine whether the interfaces destabilise the phase diagram, to cause surface adsorption of THF. Our hypothesis based on our previous experiment at a lower concentration (RB2210033) is that we will see demixing - we are excited to confirm and quantify this effect. We note also that THF-water is a clathrate forming system, and parallel studies are unearthing fascinating confinement effects at lower temperatures.
DOI: 10.5286/isis.e.rb2390067-1
title: Structure Solution LaBaInO3F1.5
DOI: 10.3535/0es-2e8-exf
title: Nigella damascena L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/kn4-8g9-9n7
title: Nigella damascena L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2310496
title: Probing the Goos-Hanchen effect with entangled neutrons

description: The fact that rays incident upon and reflected from a surface cross at a point slightly behind the reflecting surface was first postulated by Sir Isaac Newton and measured in 1947 for light by Goos and Hanchen (GH). A 2010 experiment on Offspec showed a phase shift between oppositely polarized neutrons reflected from a magnetic surface that was interpreted as evidence for a neutron GH effect. Theories purporting to describe the GH effect for neutrons give different results. We propose accurate measurements on Larmor to resolve this issue. The experiments will be guided by on-going dynamical simulations of entangled neutrons reflecting from surfaces and bear on the potential of using entangled neutrons as a new probe of matter.
DOI: 10.5286/isis.e.rb2310496-1
title: Probing the Goos-Hanchen effect with entangled neutrons

description: The fact that rays incident upon and reflected from a surface cross at a point slightly behind the reflecting surface was first postulated by Sir Isaac Newton and measured in 1947 for light by Goos and Hanchen (GH). A 2010 experiment on Offspec showed a phase shift between oppositely polarized neutrons reflected from a magnetic surface that was interpreted as evidence for a neutron GH effect. Theories purporting to describe the GH effect for neutrons give different results. We propose accurate measurements on Larmor to resolve this issue. The experiments will be guided by on-going dynamical simulations of entangled neutrons reflecting from surfaces and bear on the potential of using entangled neutrons as a new probe of matter.
DOI: 10.3535/9fb-dfc-5gl
title: Orchis purpurea subsp. purpurea

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/bg4-xtf-z40
title: Pyrethrum corymbosum (L.) Scop.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2320108
title: Probing lattice oxygen activation and coupling in metal oxides for oxygen evolution reaction catalysis

description: This investigation aims to probe oxygen-to-metal charge transfer and formation of oxidized oxygen species in Co- based perovskites and understand the role of these oxygen species in the catalysis of the oxygen evolution reaction (OER). Neutron powder diffraction (NPD), due to its high sensitivity to crystal symmetry and to oxygen content and position in a lattice, is therefore proposed to be a highly suitable characterization to identify reduced O‒O distances (including presence of O‒O peroxo-like dimers). Additionally, the measurements would allow to confirm charge disproportionation oxygen-to-metal charge transfer through identification of non-equivalent Co sites and an accurate band valence sum (BVS) evaluation. The knowledge to be obtained through our study would have profound fundamental importance as the first direct structural evidence for the lattice oxygen oxidation in the highly catalytically active oxides, and will be used to instruct the design of the compositions with improved oxygen evolution reaction activity through activation of the lattice oxygen sites.
DOI: 10.5286/isis.e.rb2320108-1
title: Probing lattice oxygen activation and coupling in metal oxides for oxygen evolution reaction catalysis

description: This investigation aims to probe oxygen-to-metal charge transfer and formation of oxidized oxygen species in Co- based perovskites and understand the role of these oxygen species in the catalysis of the oxygen evolution reaction (OER). Neutron powder diffraction (NPD), due to its high sensitivity to crystal symmetry and to oxygen content and position in a lattice, is therefore proposed to be a highly suitable characterization to identify reduced O‒O distances (including presence of O‒O peroxo-like dimers). Additionally, the measurements would allow to confirm charge disproportionation oxygen-to-metal charge transfer through identification of non-equivalent Co sites and an accurate band valence sum (BVS) evaluation. The knowledge to be obtained through our study would have profound fundamental importance as the first direct structural evidence for the lattice oxygen oxidation in the highly catalytically active oxides, and will be used to instruct the design of the compositions with improved oxygen evolution reaction activity through activation of the lattice oxygen sites.
DOI: 10.5286/isis.e.rb2320164
title: Probing the structure and pH responsiveness of next-generation mRNA vaccines based on lipid-polymer hybrid nanoparticles

description: RNA therapeutics are expected to revolutionize medicine. However, one of the biggest barriers to RNA therapy is to safely deliver the drugs into the correct cells. Lipid-polymer hybrid nanoparticles (LPNs), composed of ionizable cationic lipid and a polymer, have an ability to deliver RNA to target tissues, but little is known about the structure-activity relationship of these LPNs and how they interact with the biological environment after administration. We have designed monodisperse mRNA-loaded LPNs using the microfluidics manufacturing method that display very high in vitro and in vivo transfection efficiency and immunogenicity in initial vaccination studies in mice. CryoTEM imaging suggests that these LPNs display structural characteristics that depend on: (i) the lipid:polymer ratio, (ii) the lipid:mRNA ratio, and (iii) the solvents used for preparation. For an optimized mRNA-loaded LPN formulation, we aim to reveal the structure and component distribution of LPNs for a range of formulations (lipid weight % and type of RNA cargo) in conditions relevant to the extracellular and endosomal compartments (physiological and acidic pH).
DOI: 10.5286/isis.e.rb2320164-1
title: Probing the structure and pH responsiveness of next-generation mRNA vaccines based on lipid-polymer hybrid nanoparticles

description: RNA therapeutics are expected to revolutionize medicine. However, one of the biggest barriers to RNA therapy is to safely deliver the drugs into the correct cells. Lipid-polymer hybrid nanoparticles (LPNs), composed of ionizable cationic lipid and a polymer, have an ability to deliver RNA to target tissues, but little is known about the structure-activity relationship of these LPNs and how they interact with the biological environment after administration. We have designed monodisperse mRNA-loaded LPNs using the microfluidics manufacturing method that display very high in vitro and in vivo transfection efficiency and immunogenicity in initial vaccination studies in mice. CryoTEM imaging suggests that these LPNs display structural characteristics that depend on: (i) the lipid:polymer ratio, (ii) the lipid:mRNA ratio, and (iii) the solvents used for preparation. For an optimized mRNA-loaded LPN formulation, we aim to reveal the structure and component distribution of LPNs for a range of formulations (lipid weight % and type of RNA cargo) in conditions relevant to the extracellular and endosomal compartments (physiological and acidic pH).
DOI: 10.3535/2ax-9dc-qdg
title: Orchis purpurea subsp. purpurea

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/781-ady-ry4
title: Poa media Schur

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2220624
title: Facilitation of hydrogen storage materials operation by liquefaction – fine structure of the LiBH4–LiNH2 liquid phase
DOI: 10.5286/isis.e.rb2220624-1
title: Facilitation of hydrogen storage materials operation by liquefaction – fine structure of the LiBH4–LiNH2 liquid phase
DOI: 10.3535/3f3-ywy-r9b
title: Delphinium peregrinum L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2320053-1
title: Understanding the Nature of Magnetic Transitions in Y2CuZnMn4O12 and Differences with Other Y2M1M2Mn4O12

description: A special class of perovskite materials with the general composition of A2A‘A‘‘B4O12, called A-site columnar-ordered quadruple perovskites, where A‘ is a site with a square-planar coordination and A‘‘ is a site with a tetrahedral coordination, has recently been rapidly developed. The presence of 3d-5d transition metals at three sites – A’, A‘‘, and B – with original columnar-type arrangements of A cations may lead to new functionalizes because of unusual exchange pathways not seen in other perovskites. We have already investigated using neutron diffraction the following members of this family: Y2MnMnMn4O12 (with reduced ordered moments), Y2MnGaMn4O12 (with spin-glass magnetic properties), Y2CuMnMn4O12 (with three ferrimagnetic at 175, 115, and 17 K and two spin-reorientation transitions (115 and 17 K)), Y2CuGaMn4O12 (with one ferrimagnetic transition at 115 K). Depending on the composition different magnetic ground states and a different number of magnetic transitions are realized. We recently prepared a new member of this family, Y2CuZnMn4O12, which shows different magnetic properties in comparison with other members. Information on Y2CuZnMn4O12 will allow us to unravel the microscopic physics at play across the whole series of Y2M1M2Mn4O12.
DOI: 10.5286/isis.e.rb2320127
title: Investigation of Headgroup Chemistry-Induced Changes on the Structural Evolution of Organic Friction Modifier Self-Assembled Structures

description: The precise mechanism by which organic friction modifiers adsorb to a metal surface and reduce friction and wear remains unclear. Conflicting results exist between the currently accepted theory for lubrication and molecular dynamics simulations. In order to utilise these compounds optimally, this mechanism must be precisely understood, informing the next generation of friction modifiers that drastically improve the lifetimes of engines and significantly reduce fuel emissions. In this experiment, the structure of a range of OFM candidates will be investigated in bulk dodecane by neutron scattering. The compounds we will study are related to Ethomeen 18/12 (E1812), a successful OFM candidate that we have characterised in our previous experiments. We will investigate how changes in headgroup nature affect the self-assembly patterns of OFMs as a function of chemistry type, as well as qualify and quantify the effect of water and acetic acid doping on these aggregates. This work will exploit the use of SANS and deuteration to understand and characterise larger-scale structural evolution, to be compared to that of E1812.