cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/ycqrlszudssprd-ocozrvbesa-n/mass
title: Mass (, InChI=1S/C22H17ClN2O4/c1-28-21(26)15-8-6-14(7-9-15)19-11-10-16(22(27)29-2)12-20(19)25-24-18-5-3-4-17(23)13-18/h3-13H,1-2H3/b25-24+)

description: dataset for Mass
      
      MS (FAB, Matrix: 3-NBA), m/z (%): 409 (100) [M+H]+.
DOI: 10.14272/ycqrlszudssprd-ocozrvbesa-n/mass.1
title: Mass (, InChI=1S/C22H17ClN2O4/c1-28-21(26)15-8-6-14(7-9-15)19-11-10-16(22(27)29-2)12-20(19)25-24-18-5-3-4-17(23)13-18/h3-13H,1-2H3/b25-24+)

description: dataset for Mass
      
      HRMS (C22H18ClN2O4): Calc.: 409.0950; Found: 409.0952.
DOI: 10.17632/666n2hssr8.1
title: SIMULATION THERMAL CONTROL PID HARDWARE

description: The data presented here describes the behavior and characteristics of a closed chamber thermal system, with the technical capabilities needed in applications such as incubation, cell culture, refrigeration, dehydration or dry air sterilization. The dataset was collected from a low cost designed apparatus, approaching real world applications by including ambient air infiltrations, pressure and heating losses in a plastic container. This data article includes furthermore plain text data from temperature and electrical current sensors, an image that illustrates the control model, schematics of electronic circuitry needed and a 3D representation of the actual device in PDF format.
DOI: 10.17632/6p6wf7yyfj.1
title: New Data

description: New
DOI: 10.17632/jt54zcm53c.1
title: Replication materials for "Financial Constraints, Institutions, and Foreign Ownership." Journal of International Economics, 118: 63-83, 2019.

description: Detailed description can be found in the published paper and read me file associated with archive.
DOI: 10.17632/xhv3brs8xb.1
title: Real-time molecular diagnosis of tumors using a novel laser-based mass spectrometry technology. Saudemont P.

description: These data have been generated using our recently developped SpiderMass system. It's composed of a remote IR laser ablation system and a Synapt G2s from Waters. All the tissues were gathered during dog sarcoma surgeries, snap frozen and analysed later in the lab. The caracteristic of the samples are noted in the Sample List attached and the namming explained in the readme file. Each tissu sample has been analysed 5 times 10 seconds (100 laser shots at 4mJ/pulse) and in both polarities.
DOI: 10.5286/isis.e.rb1720386
title: Solubilisation of steroidal drug in dodecyl sulphate micelles: effect of anion

description: An number of potential drugs are extremely water insoluble, limiting their commercialisation as medicines. Solubilisation of drug in surfactant micelles is a means of increasing the apparent aqueous solubility of a drug and ensuring exploitation as a medicine. Micelles formed by the anionic surfactant, sodium dodecyl sulphate, are an excellent solubiliser of poorly soluble steroidal drugs (testosterone enanthate, 4-cholesten-3-one and adrenosterone). However, changing the anion grealty influences solubilisation with lithium increasing and ammonium decreasing solubilisation in the doecyl sulphate micelle. Using SANS with contrast variation we aim to probe the effect of counterion on the structure of the surfactant micelle in solution, and the way in which the drug is solubilised, thereby aiding in the rationale design and selection of surfactants to optimise drug solubilisation.
DOI: 10.5286/isis.e.rb1810488
title: Magnetic and superconducting phases in TbTe3

description: Rare-earth tri-tellurides (RETe3, RE = Sc, Y, La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm) are materials with 2D electronic character and have a charge-density wave (CDW) phase as a stable ground state at room temperature (T). The electronic ground state is changed upon modifying pressure (P), T and magnetic field (B). With decreasing T different types of CDWs appear and below 10K  different magnetic phases emerge, e.g. in case of TbTe3 three types of magnetic phases appear. At T ~2K, when pressure is applied it shows superconductivity (SC). RETe3 have a rich P-T phase diagram but poorly investigated system. In this proposal we focus on TbTe3 at T =10-1K, where different magnetic phases and SC upon P are present. Muons are an ideal probe of the coexistence of magnetism and SC. Muon measurements as a function of P and T would dramatically increase the understanding of this material.
DOI: 10.5286/isis.e.rb1810820
title: Atomic and magnetic structure of multiferroic hybrid perovskites

description: The novel electric, magnetic and multiferroic properties of the metal formate perovskites have resulted in substantial scientific attention over the past fifteen years. Their bulk ground-state magnetic properties have been reported, but their magnetic excitations are less well understood; yet understanding these will be vital to modelling and tuning these materials useful magnetic behaviour. We are currently attempting to measure the magnetic excitation spectrum of these materials by powder inelastic neutron scattering. Reconstructing the three-dimensional spectrum from powder data, however, will rely on an accurate crystal structure. We therefore propose here a powder diffraction study on the same samples, enabling us to refine the crystal structure and hence to interpret our INS results. These data will also enable us to solve these materials magnetic structure for the first time.
DOI: 10.5286/isis.e.rb1820132
title: Possible Magnetic new Fermions in Materials with the Pyrite Crystal Structure

description: In oder to understand our universe, we built large research facilities such as the LHC in Switzerland, which can be used to find new particles. In the solid state, such particles can exist as quasiparticles, which makes them more easily accessible. The presence of unusual quasiparticles in a material depends on its electronic structure. We predicted with group theory that materials that crystallize in the pyrite crystal structure should host yet undiscovered types of fermions. But this prediction strongly relies on the magnetic space group. Since neutron diffraction studies on transition metal pyrites have only been performed on low resolution instruments, we would like to reinvestigate the magnetic structure of two promising candidates, NiS2 and MnTe2. This study will help us to back up our prediction and move forward towards experimental verification of these new quasiparticles.
DOI: 10.5286/isis.e.rb1820501
title: Probing structural subtleties in hydrated lithium-rich anti-perovskites (LiRAPs)

description: Many of the devices currently used for energy storage (e.g., batteries, solar cells) use liquid electrolytes that are known to pose a serious fire and safety risk. However, the electrolyte is key and plays an essential role in the performance of such devices. Hence, safe alternatives are urgently required. In recent years, a number of solid materials have been suggested as possible replacements. However, very little is currently known regarding how these materials function and, in particular, how the ions move within the material. Hence, studies are needed to understand the relationship between structure and functionality. This neutron proposal aims to characterise a new class of solid electrolytes, hydrated Li-rich anti-perovskites (LiRAPs), to determine their structure at different temperatures and understand how structure can influence their performance as a solid electrolyte material
DOI: 10.5286/isis.e.rb1900018
title: Detecting Weyl Fermions in NbAs via Neutron Scattering

description: Materials that break either inversion or time reversal symmetry but not both symmetries can have protected linear band crossings with locked momentum and spin. The quasi-particles such states are described by the Weyl hamiltonian. Weyl fermions are distinguished by being their own anti-particle and while no fundamental Weyl fermion has been identified thus far, there are materials in which Weyl fermions dominate transport and thermodynamic properties. ARPES has established TaAs and NbAs as examples of so-called Weyl semi-metals. Here we propose a neutron scattering experiment to probe Weyl fermions in NbAs through neutron scattering. We had previously been awarded beam time for this experiment in TaAs but for logistical reasons we have had do change the sample to NbAs. Otherwise the experiment is identical to the previously approved TaAs proposal.
DOI: 10.5286/isis.e.rb1900055
title: ChipIr neutron flux tests

description: The EJ-276 organic scintillating material is relative new in the market of detector materials. This solid plastic scintillator has equivalent properties of NE213 liquid scintillating material and it is therefore capable of simultaneous detection of neutron and gamma radiation. The EJ-276 detector is meant to be used at the end of this year at SPIDER facility (Padua, Italy) to monitor the 2.5 MeV neutron emission from Deuterium-Deuterium fusion reaction happening in the beam dump of SPIDER.  SPIDER is the first concept of the Neutral Beam Injection device which will be used at ITER (Cadarache, France) to inject auxiliary power to the plasma. The EJ-276 detector has been characterized with gamma radiation sources in the Physics laboratory in Milan (Italy). The EJ-276 detector could be exposed to the neutron flux of ChipIr with the shutter closed.
DOI: 10.14272/hidiesmgjmtbdp-byyhnaklsa-n/ir
title: IR (, InChI=1S/C23H17F3N2O4/c1-31-21(29)15-9-7-14(8-10-15)17-12-11-16(22(30)32-2)13-20(17)28-27-19-6-4-3-5-18(19)23(24,25)26/h3-13H,1-2H3/b28-27+)

description: dataset for IR
      
      IR (ATR, ṽ) = 2957, 1727, 1606, 1432, 1328, 1278, 1238, 1188, 1120, 1059, 992, 913, 866, 844, 805, 776, 755, 739, 689, 649, 606, 496, 467 cm–1.
DOI: 10.14272/hidiesmgjmtbdp-byyhnaklsa-n/mass
title: Mass (, InChI=1S/C23H17F3N2O4/c1-31-21(29)15-9-7-14(8-10-15)17-12-11-16(22(30)32-2)13-20(17)28-27-19-6-4-3-5-18(19)23(24,25)26/h3-13H,1-2H3/b28-27+)

description: dataset for Mass
      
      MS (FAB, Matrix: 3-NBA), m/z (%): 443 (93) [M+H]+, 427 (15), 411 (13), 383 (6), 269 (7).
DOI: 10.14272/hidiesmgjmtbdp-byyhnaklsa-n/mass.1
title: Mass (, InChI=1S/C23H17F3N2O4/c1-31-21(29)15-9-7-14(8-10-15)17-12-11-16(22(30)32-2)13-20(17)28-27-19-6-4-3-5-18(19)23(24,25)26/h3-13H,1-2H3/b28-27+)

description: dataset for Mass
      
      HRMS (C23H18F3N2O4): Calc.: 443.1213; Found: 443.1212.
DOI: 10.14272/hidiesmgjmtbdp-byyhnaklsa-n/others
title: Others (, InChI=1S/C23H17F3N2O4/c1-31-21(29)15-9-7-14(8-10-15)17-12-11-16(22(30)32-2)13-20(17)28-27-19-6-4-3-5-18(19)23(24,25)26/h3-13H,1-2H3/b28-27+)

description: dataset for Others
      
      19F NMR (376 MHz, CDCl3, ppm) δ = -62.85
DOI: 10.5286/isis.e.rb1620447
title: Development of Radio Frequency µSR as a Method for Determining Hyperfine Coupling Constants

description: Radio Frequency µSR provides a direct method for accurately determining muon hyperfine coupling constants, Aµ, for muoniated radical species. The method complements the well established Avoided Level Crossing and Transverse Field techniques, and can provide unique information in systems where the radical state is slowly formed. However, to get the best from the technique, development and benchmarking is needed. This proposal seeks to do this by measuring a well known system (acetone), but may also provide results beneficial to a parallel study of acetone (submitted to the present panel) where the aim is to develop and test computational methods for determining muon parameters.
DOI: 10.5286/isis.e.rb1720033
title: Mapping the magnon spectra in the skyrmion phase of MnSi

description: In cubic B20 structures, skyrmions, topologically-protected three-dimensional spin textures, arise from competition of the ferromagnetic exchange interaction and the Dzyaloshinskii-Moriya interaction. The common magnetic ground state of these materials consists of helical spin waves; the excitation spectrum is complex, consisting of many helimagnon bands, due to the tiny propagation wave-vector. A skyrmion lattice is a superposition of three phase-locked helices propagating in a triangular lattice plane perpendicular to the magnetic field. We have succeeded calculating the excitation spectrum for the A-phase; from our theoretical calculations, the spectra consist of many low energy bands with concentrations of higher spectral weight forming broad bands. We propose to measure these excitations on LET to quantify the microscopic magnetic interactions within the skyrmion phase of MnSi.
DOI: 10.5286/isis.e.rb1720149
title: Modifer Interactions in Ternary Tellurite Glasses

description: We wish to better understand the interaction between alkali and alkaline earth modifiers within the tellurite glass network by measuring neutron correlation functions, T(r)s, for ternary tellurite glasses.  The aim is to relate the interaction of multiple modifers with the glass network to the functional properties, such as Tg, density and refractive index.  To achieve this we propose to study a series of sodium-barium and sodium-calcium tellurite glasses using neutron diffraction.  Direct fitting of T(r)s and isostoichiometric differences, coupled with modelling, shall be used to determine the local and medium range ordering of both tellurium and modifiers.
DOI: 10.5286/isis.e.rb1720514
title: Role of apolipoprotein E variant on HDL interactions at model cell membranes

description: Atherosclerosis is the leading cause of death in western society, its consequences such as strokes and heart attacks arise from the build-up of plaques of fat which accumulate in the artery walls. Lipoprotein particles were shown to play a role in this disease, however they role is still not fully understood. For example, the specific apolipoprotein variants in lipoproteins can give either a protective or a detrimental effect. Understanding these developments and determining the importance of the lipoprotein particle composition in terms of both apolipoprotein variant and lipid cargo is fundamental in the diagnosis and treatment of the disease as today clinical lipid profiling fails to properly predict the risk to develop this disease. The goal of this project is to undertand the role of apolipoprotein variant on lipid dynamics at model cellular membranes by neutron reflection.
DOI: 10.5286/isis.e.rb1810110
title: Non-equilibrium effects in the skyrmion material Co8Zn8Mn4

description: Skyrmions are topologically protected, vortex-like nano-sized objects which have been shown to exist in the spin textures of a range of magnetic materials. As we have recently demonstrated in our work on these systems, muSR is a promising method for exploring skyrmion lattices and related physics. It was recently reported that for Co8Zn8Mn4 a field-cooling via the equilibrium skyrmion lattice phase can suppress the transition to the helical or conical low temperature phase, instead leading to robust metastable SL states over a large temperature and magnetic field range. Here we propose to extend our investigation of Co8Zn8Mn4 into non-equilibrium effects in skyrmion hosting materials.
DOI: 10.5286/isis.e.rb1810288
title: Investigation of interface magnetism in LSMO/LNO heterostructures

description: The exchange bias effect (EBE) initially observed at ferromagnetic (FM)/antiferromagnetic (AFM) interfaces in correlated rare earth oxides has been a topic of intense research both due to its technological importance and to understand its origin theoretically.  Recently, similar EBE phenomenon has been observed at the interface in oxide heterostructures of La0.7Sr0.3MnO3(LSMO)/LaNiO3(LNO) where LSMO is FM and LNO is paramagnetic (PM). The model mentioned above fails to account for this effect in these materials because LNO being a PM over a very wide temperature range, presents no possibility of the exchange coupling among the layers. We aim to study oxide heterostructures of LSMO/LNO on MgO substrate with varying thickness of the LNO layers and LSMO/LNO/LSMO on MgO (001) substrate for understanding the role of interfacial magnetism for possible EBE in these systems.
DOI: 10.5286/isis.e.rb1810496
title: Investigation of the hydrogen-bonded zero area expansion material 4-chloroimidazole

description: We will investigate the structure of 4-chloroimidazole a material which undergoes extreme anisotropic thermal expansion. This is believed from our initial X-ray data to be due to a balance between weak C-H...Cl bonds and strong N-H...H hydrogen bonds. Data collected on HRPD will be used to correlate the changes at the atomic level in the strong N-H...N bonds and weak C-H...Cl bonds, with the macroscopic changes in the lattice parameters, (expansion coefficients), by carrying out a combination of accurate structural refinements coupled a large number of lattice parameter measurements.  In addition to the fundamental interest in the properties of hydrogen bonded systems the information gained from this experiment will be desirable in designing functional materials, as the aforementioned properties may be used to tune the response of a thermally-driven actuator or switch.
DOI: 10.5286/isis.e.rb1900000
title: Probing Spin dynamics of candidate Quantum Spin Liquid Y2CuTiO6

description: Quantum spin liquids (QSL) are the materials, which does not show any magnetic ordering down to the absolute zero temperature. In our project we are trying to explore the fact of Y2CuTiO6 being a quantum spin liquid candidate by probing its spin dynamics using Muon Spin Relaxation (MuSR) . The preliminary magnetic measurements gives a strong indication of Y2CuTiO6 being a spin liquid candidate as it does not show any magnetic ordering down to the lowest temperature measured. To ascertain our claim, MuSR will be an excellent tool to see the local magnetic environment in the system for concluding the possible dynamic behaviour of spin. We would like to perform the MuSR experiment down to the lowest temperature available with zero filed to see if there is any sign of long range magnetic ordering . Further we would like to repeat the experiment with the presence of a longitudinal field.
DOI: 10.5286/isis.e.rb1900050
title: Temperature-Dependent Structural Changes in Liquid Benzene

description: The non-covalent interactions between aromatic rings are of fundamental importance in large number biological and chemical processes. The local structure of aromatic liquids is a delicate balance between dispersion attraction and electrostatic forces due to the uneven distribution of charge over the molecules. Benzene, as the archetypal aromatic, is one of the most studied room temperature molecular liquids, probably second only to water. A detailed and reliable knowledge of its intermolecular structure in the liquid state is vital to many fields of chemistry where the use of aromatics as functional groups and solvents is ubiquitous. A recent study has shown that the parallel stacking of  molecules in liquid benzene increases with increasing temperature. Here we will use neutron diffraction on SANDALS to study this effect in greater detail.
DOI: 10.17632/xgt462dbkz.1
title: HCV IRES captures an actively translating 80S ribosome

description: The HCV IRES binds to the translating ribosomes (Fig 1B). The Cap-dependent and HCV IRES-dependent translations are stalled by uORF2 sequence (Figs 2B and 5B)
DOI: 10.5286/isis.e.rb1720492
title: The mechanism of lipid transport in Gram-negative bacteria

description: The bacterial cell envelope is one of the best targets in antimicrobial development. This proposal focuses on understanding how lipids move between the membranes of the gram-negative cell envelope as understanding this pathway could lead to inhibiting it and thus the development of new antimicrobials. This proposal focuses on understanding how lipids move between the membranes of the gram-negative cell envelope. Until recently how lipids were transported between the membranes of the cell envelope was unknown,  however, the Mla pathway, has been identified that provides the first evidence of a lipid transport pathway. How this pathway functions remains unknown. The aim of this proposal is to tackle these issues. Neutron reflectometry provides the ideal tool for monitoring the movement of lipids to and from the membrane and provide vital information about how the Mla pathway function.
DOI: 10.5286/isis.e.rb1810225
title: Structural phase transitions in Li doped AgNbO3.

description: The aims of the present proposal are twofold.  Firstly to use very high resolution neutron diffraction data to establish accurate and precise structures of the novel piezoelectric material  AgNbO3 from 10 K to 1000 K.  Secondly to determine the structures formed in the solid solutions Ag1-xLixNbO3 x &lt; 0.1 and for select examples investigate their temperature dependence.  These two aims will be achieved using variable temperature powder neutron diffraction data recorded on HRPD.  Neutron diffraction is critical for this work since the structures of interest differ in the nature of the tilting of the oxygen octahedra and displacements of particular ions.
DOI: 10.5286/isis.e.rb1810235
title: Neutron scattering of porous rocks subjected to uniaxial compression in cryogenic conditions for offshore drilling operations in Arctic

description: In August 2015, the oil and gas company (Royal Dutch Shell plc) were granted the final permit it needs to begin drilling below the ocean floor for oil in the Arctic. They have been allowed to drill just the top sections of two wells, off the coast of Alaska. Normally, such activities conducted offshore are held to the highest safety, environmental protection, and emergency response standards, but there is little or no published literature available to quantify the relationship between stress-strain and fracture of Arctic rock samples which can be used as a tool for guiding failure operations in geological materials during drilling operations. This work aims to use neutron techniques that can be used to interrogate the internal volume of crystalline geological specimens subjected to stress states at cryogenic temperatures and high pressure resembling geological conditions in Arctic.
DOI: 10.5286/isis.e.rb1810349
title: Investigation of magnetic ground state of a spin-½ metal-organic kagomé system

description: The spin ½ kagomé Heisenberg antiferromagnet (AFM) is an ideal system to look for a large variety of interesting properties characterized by exotic magnetic ground states. Here we propose to investigate the magnetic ground state and spin dynamics in a new spin-½ metal-organic kagomé compound {[Cu3(CO3)2(bpe)3]2ClO4}n (bpe = 1,2-bis(4 pyridyl)ethane), having ideal 2D kagomé layers of Cu2+ (3d9, S =1/2), by a  combination of zero-field, longitudinal-field, and weak transverse field muon spin rotation measurements down to 0.3 K using the MuSR/EMU spectrometer. The thermodynamic and neutron diffraction measurements on the compound show no long-range magnetic ordering down to 1.5 K.
DOI: 10.5517/ccdc.csd.cc1ldgs7
title: CCDC 1471749: Experimental Crystal Structure Determination

description: Related Article: Rongkui Su, Xu-Heng Yang, Ming Hu, Qiu-An Wang, Jin-Heng Li|2019|Org.Lett.|21|2786|doi:10.1021/acs.orglett.9b00740
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ny50s
title: CCDC 1547365: Experimental Crystal Structure Determination

description: Related Article: Somadrita Borthakur, Swagata Baruah, Bipul Sarma, Sanjib Gogoi|2019|Org.Lett.|21|2768|doi:10.1021/acs.orglett.9b00726
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.