cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb2220688-2
title: Reactivity of UO2-NPs with H2 as models of spent nuclear fuel

description: In order to determine the safest means of storage of spent nuclear fuel, any reactions occurring over the material whilst in storage must be determined. If any water is adsorbed on nuclear waste materials in sealed cans, radiolysis can yield H2. The onward reactivity of any H2 must therefore be determined, to provide an evidence-based and cost-effective safety case for the long-term storage of spent nuclear fuel. We propose here to investigate the vibrational spectra of surface bound hydrogen containing adsorbates on a range of uranium containing materials as high surface area models for spent nuclear fuel.
DOI: 10.5286/isis.e.rb2310247-1
title: Quasi-elastic Study of Na Diffusion in Superionic Conductors Na3Sb(S,Se)4

description: Searching a design criteria for superionic conductors (SICs) is critical for development of next-generation all-solid-state batteries. However, a single unified theory for the origin of superionicity is still missing. Here, we propose to investigate a systematic study based on Na3PnCh4 (Pn=P, Sb; Ch=S, Se), aiming to establish useful descriptors enabling the design of future SIC materials. 

Na3PnCh4 (Pn=P, Sb; Ch=S, Se) family shows potential for applications and also enables a fundamental study of ionic conduction mechanisms by varying both Pn and Ch sites. Recently, we have revealed the important interplay between mobile ion diffusion and the dynamic host lattice in Na3PS4. By combining the inelastic neutron scattering (INS), quasi-elastic neutron scattering (QENS) and first-principles simulations, we showed a link between the behavior of specific low-energy phonons of the parent phase (framework lattice dynamics) with the Na diffusion process. We would like to extend our study to other compositions to refine the ionic hopping mechanisms and clarify chemical trends in Na3PnCh4 series.

We have collected the INS data on all of four compositions but we are missing the QENS data on Na3SbS4 and Na3SbSe4. We request further beamtimes for QENS to complete our systematic study to thoroughly understand the interaction between phonon dynamics and ion diffusion.
DOI: 10.5286/isis.e.rb2420393-2
title: Temperature-dependent Behaviour of Jahn−Teller Distortions in Defect-free LiNiO2

description: This work aims to investigate the nature of Jahn−Teller (JT) distortions in candidate lithium-ion cathode material lithium nickel oxide, LiNiO2 (LNO). LNO typically crystallises in the rhombohedral space group R-3m, where the threefold symmetry precludes a macroscopic JT distortion despite the low-spin d7 electronic configuration of the Ni3+. Previous neutron PDF measurements confirm local JT distortions in this material at low temperatures but their exact nature—whether they are dynamic or static, and in turn their spatial distribution—remains an open question. Our previous AIMD calculations indicate the important role that point defects play in the behaviour and spatial coherence of the JT distortions, pinning the undistorted domains. We have an ion-exchanged LNO sample, synthesised from the sodium analogue NaNiO2 (NNO), which retains the defect-free property of the NNO. A deeper understanding of the JT distortions and their temperature sensitivity in a sample with no defects will improve our understanding of the interplay between orbital, magnetic and elastic degrees of freedom in LNO, and act as a starting point for understanding the wider influence of point-defects in LNO as well as the structure of the material at different stages of lithiation.
DOI: 10.5286/isis.e.rb2490310-1
title: The Role of Local Order on Lithium Diffusion in Argyrodite
DOI: 10.15468/dl.vt6kx8
title: Occurrence Download

description: A dataset containing 12 records in GBIF matching the query:
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 PARTITION BY orderkey, "year")) ordercount,
 IF(ISNULL(familykey), NULL, SUM(COUNT(*)) OVER (
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 COUNT(*) occurrences,
 MIN(GBIF_TEMPORALUNCERTAINTY(eventdate, eventtime)) mintemporaluncertainty,
 MIN(COALESCE(coordinateuncertaintyinmeters, 1000)) mincoordinateuncertaintyinmeters
FROM
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WHERE
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 AND (occurrence.taxonkey = 4126601 OR occurrence.acceptedtaxonkey = 4126601 OR occurrence.kingdomkey = 4126601 OR occurrence.phylumkey = 4126601 OR occurrence.classkey = 4126601 OR occurrence.orderkey = 4126601 OR occurrence.familykey = 4126601 OR occurrence.genuskey = 4126601 OR occurrence.specieskey = 4126601)
 AND occurrence.hasgeospatialissues = FALSE
 AND NOT GBIF_STRINGARRAYCONTAINS(occurrence.issue, 'TAXON_MATCH_FUZZY', TRUE)
 AND (occurrence.distancefromcentroidinmeters &gt;= 2000.0 OR occurrence.distancefromcentroidinmeters IS NULL)
 AND NOT occurrence.basisofrecord IN ('FOSSIL_SPECIMEN', 'LIVING_SPECIMEN')
 AND occurrence.occurrencestatus = 'PRESENT'
 AND (occurrence.specieskey IS NOT NULL AND occurrence."year" IS NOT NULL)
GROUP BY
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 occurrence."order",
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 occurrence.family,
 occurrence.familykey,
 occurrence.genus,
 occurrence.genuskey,
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 occurrence."year"

 The dataset's 12 records were derived from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0109270-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.3535/0ad-8gr-phg
title: Campsidium valdivianum Skottsb.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2310247
title: Quasi-elastic Study of Na Diffusion in Superionic Conductors Na3Sb(S,Se)4

description: Searching a design criteria for superionic conductors (SICs) is critical for development of next-generation all-solid-state batteries. However, a single unified theory for the origin of superionicity is still missing. Here, we propose to investigate a systematic study based on Na3PnCh4 (Pn=P, Sb; Ch=S, Se), aiming to establish useful descriptors enabling the design of future SIC materials. 

Na3PnCh4 (Pn=P, Sb; Ch=S, Se) family shows potential for applications and also enables a fundamental study of ionic conduction mechanisms by varying both Pn and Ch sites. Recently, we have revealed the important interplay between mobile ion diffusion and the dynamic host lattice in Na3PS4. By combining the inelastic neutron scattering (INS), quasi-elastic neutron scattering (QENS) and first-principles simulations, we showed a link between the behavior of specific low-energy phonons of the parent phase (framework lattice dynamics) with the Na diffusion process. We would like to extend our study to other compositions to refine the ionic hopping mechanisms and clarify chemical trends in Na3PnCh4 series.

We have collected the INS data on all of four compositions but we are missing the QENS data on Na3SbS4 and Na3SbSe4. We request further beamtimes for QENS to complete our systematic study to thoroughly understand the interaction between phonon dynamics and ion diffusion.
DOI: 10.5286/isis.e.rb2490290-1
title: Strain mapping feasibility test at notch samples
DOI: 10.5286/isis.e.rb2490301-1
title: Single crystal confirmation of Li7La3Zr2O12
DOI: 10.34816/ifao.archives.232904
title: SAQQARA_nb_1994_05957

description: Référence : nb_1994_05957<br />Site : Saqqara<br />Secteur : Mastaba de Ti<br />Type : photographie<br />
DOI: 10.3535/bvq-7at-k8l
title: Laurelia sempervirens (Ruiz & Pav.) Tul.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/lfz-jy7-196
title: Drimys andina (Reiche) R. A. Rodr. & Quezada

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2490286-1
title: Crystal structure of the Y6Mg9Co2D25-x
DOI: 10.5286/isis.e.rb2490302-1
title: Measurement of HP-40NB pre and post heat treatment
DOI: 10.5286/isis.e.rb2490303-1
title: Phase analysis on roller bearing steel
DOI: 10.3535/cww-zzw-8nn
title: Drimys andina (Reiche) R. A. Rodr. & Quezada

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/j5t-pvw-1fp
title: Calocedrus decurrens (Torr.) Florin

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2490293-1
title: Feasibility test for neutron imaging on NbTi superconducting wire
DOI: 10.5286/isis.e.rb2490311-1
title: EPR commissioning test samples 1
DOI: 10.3535/2rc-p8l-glc
title: Pinus monticola Douglas ex. D.Don

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/v8c-sk5-169
title: Colchicum hungaricum Janka

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2420505
title: Magnetic ground state study of ZnCoP2O7 and ZnCuV2O7 spin-1/2 new 1D zigzag chain antiferromagnet: Zn[Co,Cu](P,V)2O7

description: Low-dimensional quantum magnets with frustration are one of the most emerging fields in condensed matter physics. We have investigated polycrystalline ZnCuP2O7 and single crystal ZnCoP2O7 samples. The crystal structure of both compounds is composed of 1D zigzag chains, which are running along crystallographic a-axis. The chains are formed by corner shared octahedral (Co, Cu)O6 and tetrahedral (P, V)O4 units. Our heat capacity and magnetization results suggest long-range magnetic ordering at 3 K in ZnCoP2O7 and at 3.9 K in ZnCuV2O7. However, we found finite AFM interactions and a higher Curie temperature of CW = -17.6 K for ZnCoP2O7 and -41 K for ZnCoP2O7 indicating the role of magnetic frustration. We, therefore, propose here to conduct Time of flight (TOF) neutron powder diffraction to investigate the magnetic structure of both spin-1/2 ZnCuV2O7 and ZnCoP2O7 compounds using GEM or WISH.
DOI: 10.5286/isis.e.rb2420505-1
title: Magnetic ground state study of ZnCoP2O7 and ZnCuV2O7 spin-1/2 new 1D zigzag chain antiferromagnet: Zn[Co,Cu](P,V)2O7

description: Low-dimensional quantum magnets with frustration are one of the most emerging fields in condensed matter physics. We have investigated polycrystalline ZnCuP2O7 and single crystal ZnCoP2O7 samples. The crystal structure of both compounds is composed of 1D zigzag chains, which are running along crystallographic a-axis. The chains are formed by corner shared octahedral (Co, Cu)O6 and tetrahedral (P, V)O4 units. Our heat capacity and magnetization results suggest long-range magnetic ordering at 3 K in ZnCoP2O7 and at 3.9 K in ZnCuV2O7. However, we found finite AFM interactions and a higher Curie temperature of CW = -17.6 K for ZnCoP2O7 and -41 K for ZnCoP2O7 indicating the role of magnetic frustration. We, therefore, propose here to conduct Time of flight (TOF) neutron powder diffraction to investigate the magnetic structure of both spin-1/2 ZnCuV2O7 and ZnCoP2O7 compounds using GEM or WISH.
DOI: 10.5286/isis.e.rb2490312-1
title: EPR commissioning test samples 2
DOI: 10.34816/ifao.archives.232905
title: SAQQARA_nb_1994_05958

description: Référence : nb_1994_05958<br />Site : Saqqara<br />Secteur : Mastaba de Ti<br />Type : photographie<br />
DOI: 10.3535/76a-cl8-vy6
title: Fabiana imbricata Ruiz & Pav.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/ek6-ynq-9en
title: Ercilla spicata (Bertero) Moq.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2420525-5
title: Transferability in Moonshine

description: Transferability of interatomic potentials in molecular simulation is a core assumption upon which most forcefields are built. Yet, forcefields are often parameterised against limited experimental structural data in the condensed phase, or commonly none at all. We propose to investigate the structure of the ternary “moonshine” mixture at four compositions, performing full isotopic substitution on each of the three components. This will yield a rich dataset by which recent advances in multi-configuration simulation analysis implemented in the Dissolve software can be fully explored, with a view to forming coherent workflows for similarly large parametric studies which are anticipated to form a significant part of the SANDALS-II programme.
DOI: 10.5286/isis.e.rb2455021
title: Improving Epithelial Intra Cellular Delivery and Uptake of Small Molecule Lipid Bioactives to Counteract Anti-Microbial Resistance (AMR) With Patented Nano Micellar Technology (NanoCellDev)
DOI: 10.5286/isis.e.rb2455021-1
title: Improving Epithelial Intra Cellular Delivery and Uptake of Small Molecule Lipid Bioactives to Counteract Anti-Microbial Resistance (AMR) With Patented Nano Micellar Technology (NanoCellDev)
DOI: 10.3535/4nt-etn-cqs
title: Oenothera L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/vcc-kx5-xze
title: Juncus L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2420272
title: UNDERSTANDING THE EFFECT OF BALL MILLING PRETREATMENT ON THE SURFACE FUNCTIONALITY OF BIOCHAR CATALYSTS - TOSCA

description: Macroporous and mesoporous materials such as biochar (BCR) has proven favorable as the relatively larger pores can improve molecular diffusion for the large molecules and their surface functional groups are easily tuned for interaction with various substrates. Our previous INS study of raw BCR show that the material has a slightly higher population of aromatic components than aliphatic compounds. The CH–OH ratio in the raw BCR is ~5, showing that the hydroxyl functional groups are a minority species. C–H stretch modes are the majority species with a ratio of sp3–CH:sp2–CH of 1:1.3. We now wish to understand the effect of pretreatment of BCR on their surface functionality, in particular via the ball milling pretreatment technique as it is considered a promising cost effective alternative method of producing materials with greater surface characteristics. Two types of BCR from different feedstock will be used - palm oil empty fruit bunch and coconut shell waste. Samples pretreated using conventional acid pretreatment will also be carried out. The comparison of BCR from different feedstock and pretreatment techniques will aid the understanding of the correlation between the targeted pretreatment conditions and structure characteristics of BCR before use for catalytic purposes.
DOI: 10.5286/isis.e.rb2420272-1
title: UNDERSTANDING THE EFFECT OF BALL MILLING PRETREATMENT ON THE SURFACE FUNCTIONALITY OF BIOCHAR CATALYSTS - TOSCA

description: Macroporous and mesoporous materials such as biochar (BCR) has proven favorable as the relatively larger pores can improve molecular diffusion for the large molecules and their surface functional groups are easily tuned for interaction with various substrates. Our previous INS study of raw BCR show that the material has a slightly higher population of aromatic components than aliphatic compounds. The CH–OH ratio in the raw BCR is ~5, showing that the hydroxyl functional groups are a minority species. C–H stretch modes are the majority species with a ratio of sp3–CH:sp2–CH of 1:1.3. We now wish to understand the effect of pretreatment of BCR on their surface functionality, in particular via the ball milling pretreatment technique as it is considered a promising cost effective alternative method of producing materials with greater surface characteristics. Two types of BCR from different feedstock will be used - palm oil empty fruit bunch and coconut shell waste. Samples pretreated using conventional acid pretreatment will also be carried out. The comparison of BCR from different feedstock and pretreatment techniques will aid the understanding of the correlation between the targeted pretreatment conditions and structure characteristics of BCR before use for catalytic purposes.
DOI: 10.5286/isis.e.rb2469000-3
title: {BlankSMUF}_SANS
DOI: 10.21233/n3t78x
title: Pelly Bay pollen surface sample dataset

description: Raw data for the Pelly Bay 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: 10.34816/ifao.archives.232906
title: SAQQARA_nb_1994_05959

description: Référence : nb_1994_05959<br />Site : Saqqara<br />Secteur : Mastaba de Ti<br />Type : photographie<br />
DOI: 10.3535/vg7-epl-60z
title: Clarkia Pursh

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2420517
title: Assessing the quality of machine learned force fields for dynamical properties using quasi-elastic neutron scattering

description: The richness of the insight provided from the combined use of simulation and neutron spectroscopy has been extensively proven in recent times. Molecular Dynamics has the capability of studying the same length and time scales as that of Quasi-elastic Neutron Scattering (QENS), however the most accurate descriptions of intermolecular forces provided by ab initio methods are unfortunately severely limited by current computational power. The recent emergence of Machine Learning Force fields presents the possibility of retaining elements of an ab initio level description, but allowing the simulation of nano-scale dynamics required for the comparison with experimental QENS results. Early results show that these new models are capable of correctly predicting structural properties, however as yet there have not been robust tests on the accuracy of their dynamics. We propose to perform the first tests of these models for their nano-scale dynamics to assess whether these models could represent a paradigm shift in how we analyse QENS data.
DOI: 10.5286/isis.e.rb2420517-1
title: Assessing the quality of machine learned force fields for dynamical properties using quasi-elastic neutron scattering

description: The richness of the insight provided from the combined use of simulation and neutron spectroscopy has been extensively proven in recent times. Molecular Dynamics has the capability of studying the same length and time scales as that of Quasi-elastic Neutron Scattering (QENS), however the most accurate descriptions of intermolecular forces provided by ab initio methods are unfortunately severely limited by current computational power. The recent emergence of Machine Learning Force fields presents the possibility of retaining elements of an ab initio level description, but allowing the simulation of nano-scale dynamics required for the comparison with experimental QENS results. Early results show that these new models are capable of correctly predicting structural properties, however as yet there have not been robust tests on the accuracy of their dynamics. We propose to perform the first tests of these models for their nano-scale dynamics to assess whether these models could represent a paradigm shift in how we analyse QENS data.
DOI: 10.5286/isis.e.rb2490143-1
title: Impact of DMP30 Catalyst on Molecular Motion in Ambient-Cured Epoxy Resin
DOI: 10.3535/j7p-ty8-fz2
title: Bryobuckia arbusculans (Müll. Hal.) Enroth

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/rhl-h0n-0r3
title: Rigodium implexum Kunze ex Schwägr.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2420204-1
title: Assessment of neutron irradiation damage in borated Ultra High- Performance Concrete (UHPC)

description: Effectively managing spent nuclear fuel (SNF) is a critical challenge for the global nuclear industry. Dry storage, such as vaults, silos, and casks, is a secure and cost-effective method. Dry storage casks, made of metal or concrete, are particularly efficient. Ultra High-Performance Concrete (UHPC) is emerging as a favorable option due to its strength and durability, especially for radiation shielding. UHPC is shows great potential for shielding due to its high strength and density, exceeding 200 MPa compressive strength and 20 MPa flexural strength. Boron compounds like boron carbide enhance neutron shielding in concrete, making it ideal for radiation protection. Boron's neutron capture capabilities and stability improve concrete's radiation resistance, especially in nuclear safety applications. Further research is needed to optimize borated UHPC for dry storage conditions, particularly for SNF from research reactors like Malaysia's TRIGA. VESUVIO facilities offer an opportunity for advanced neutron irradiation studies. This facility helps optimize borated UHPC for Malaysia's TRIGA SNF dry storage, providing insights into its performance under neutron irradiation.
DOI: 10.5286/isis.e.rb2420438
title: SESANS study of a UV light-induced phase transition in diarylethene derivative assemblies

description: We propose a SESANS experiment to gain insight on a structural change that occurs in an aggregated system of photo-switchable molecules similar to those recently studied in beamtime session RB2220130. Here, when the moiety is "open", a solid assembly of polyhedra result, with tuneable size in the region 1-10 μm, while when "closed" by the application of UV light, a change to a visibly more liquid (amorphous) state occurs. Various data have been collected on this system already, including SAXS (below) but the assemblies themselves and much of their internal structure are too large to be resolved by that technique. Light microscopy shows the bulk changes at larger length scales, but no information on the nanoscale. SESANS on LARMOR is required to access the range of length-scales necessary to build up a detailed structural picture of this transition and of the systems before and after the measurement.
DOI: 10.5286/isis.e.rb2420438-2
title: SESANS study of a UV light-induced phase transition in diarylethene derivative assemblies

description: We propose a SESANS experiment to gain insight on a structural change that occurs in an aggregated system of photo-switchable molecules similar to those recently studied in beamtime session RB2220130. Here, when the moiety is "open", a solid assembly of polyhedra result, with tuneable size in the region 1-10 μm, while when "closed" by the application of UV light, a change to a visibly more liquid (amorphous) state occurs. Various data have been collected on this system already, including SAXS (below) but the assemblies themselves and much of their internal structure are too large to be resolved by that technique. Light microscopy shows the bulk changes at larger length scales, but no information on the nanoscale. SESANS on LARMOR is required to access the range of length-scales necessary to build up a detailed structural picture of this transition and of the systems before and after the measurement.
DOI: 10.3535/l3t-fj4-v7c
title: Ptychomniella ptychocarpos (Schwägr.) W.R. Buck, C.J. Cox, A.J. Shaw & Goffinet

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.