cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1700042
title: muSR study of the superconducting state in the first nitrogen-containing iron−pnictide superconductor ThFeAsN

description: Due to a strong competition between other groups doing muSR study, we are submitting this proposal as a Rapid proposal.  Recently, Wang et al. found the first nitrogen-containing superconductor ThFeAsN with  Tc=30K. This new superconductor belongs to the 1111 family of FeAs-based superconductors. The aim of the proposed experiment is to use muSR to investigate the nature of superconducting state of ThFeAsN and to further explore the normal state properties, which will be of interest for ongoing research in the field of Fe-based superconductivity. µSR studies are important for investigating the microscopic field distribution inside a superconductor. Furthermore, µSR studies will provide direct information about the pairing symmetry or symmetry of the order parameter and gap structure in ThFeAsN, which is important for understanding the multiband superconductivity in Fe-based systems.
DOI: 10.5517/ccdc.csd.cc21myvh
title: CCDC 1896017: Experimental Crystal Structure Determination

description: Related Article: Erwann le Coz, Hanieh Roueindeji, Vincent Dorcet, Thierry Roisnel, Jean-François Carpentier, Yann Sarazin|2019|Dalton Trans.|48|5500|doi:10.1039/C9DT00771G
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.cc21pxm9
title: CCDC 1897901: Experimental Crystal Structure Determination

description: Related Article: Marian Olaru, Sandra Krupke, Enno Lork, Stefan Mebs, Jens Beckmann|2019|Dalton Trans.|48|5585|doi:10.1039/C9DT00827F
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.cc21pxnb
title: CCDC 1897902: Experimental Crystal Structure Determination

description: Related Article: Marian Olaru, Sandra Krupke, Enno Lork, Stefan Mebs, Jens Beckmann|2019|Dalton Trans.|48|5585|doi:10.1039/C9DT00827F
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.cc21pxpc
title: CCDC 1897903: Experimental Crystal Structure Determination

description: Related Article: Marian Olaru, Sandra Krupke, Enno Lork, Stefan Mebs, Jens Beckmann|2019|Dalton Trans.|48|5585|doi:10.1039/C9DT00827F
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.cc21pxqd
title: CCDC 1897904: Experimental Crystal Structure Determination

description: Related Article: Marian Olaru, Sandra Krupke, Enno Lork, Stefan Mebs, Jens Beckmann|2019|Dalton Trans.|48|5585|doi:10.1039/C9DT00827F
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.cc21pxrf
title: CCDC 1897905: Experimental Crystal Structure Determination

description: Related Article: Marian Olaru, Sandra Krupke, Enno Lork, Stefan Mebs, Jens Beckmann|2019|Dalton Trans.|48|5585|doi:10.1039/C9DT00827F
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.cc21pxsg
title: CCDC 1897906: Experimental Crystal Structure Determination

description: Related Article: Marian Olaru, Sandra Krupke, Enno Lork, Stefan Mebs, Jens Beckmann|2019|Dalton Trans.|48|5585|doi:10.1039/C9DT00827F
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.cc21pxth
title: CCDC 1897907: Experimental Crystal Structure Determination

description: Related Article: Marian Olaru, Sandra Krupke, Enno Lork, Stefan Mebs, Jens Beckmann|2019|Dalton Trans.|48|5585|doi:10.1039/C9DT00827F
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.cc21ql9p
title: CCDC 1898542: Experimental Crystal Structure Determination

description: Related Article: Tomáš Chlupatý, Michal Bílek, Jan Merna, Jiří Brus, Zdeňka Růžičková, Thomas Strassner, Aleš Růžička|2019|Dalton Trans.|48|5335|doi:10.1039/C9DT00880B
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: 10.5286/isis.e.rb1520023
title: Characterisation of the magnetic properties of SnxFe4xN

description: Gamma'-Fe4N exhibits fascinating magnetic properties. It adopts a simple perovskite-like structure (space group Pm-3m) with iron atoms occupying the corners (Wyckoff position 1b) and faces (3c) of the cubic cell and nitrogen in the octahedral centers (1b). Incorporation of nitrogen alters the magnetic properties from antiferromagnetism (AFM) for Gamma-Fe to ferromagnetism (FM) for Gamma'-Fe4N due to lattice expansion and change in the number of valence electrons. Recently we adopted a novel two-step ammonolytic reaction established by our group to synthesise SnxFe4?xN (up to x = 0.9) as a phase-pure powder. The first structural and magnetic characterisation of this new compound shows fascinating magnetic properties that presumably go back to a miscibility gap around x = 0.33 with a (magnetic) phase separation and ultimately lead to a spin glass behaviour at high Sn concentrations.
DOI: 10.5286/isis.e.rb1520292
title: A sustainability study of the galvanic deposition of silver from novel deep eutectic solvents by dynamic NR

description: The immersion deposition of silver onto copper and brass from deep eutectic solvents (DES) is a novel method for protecting the surface of printed circuit boards. Background mechanistic studies indicate a rapid nucleation of Ag, followed by slow bulk growth that is likely to be limited by mass transport through pores and channels in the silver deposit that are filled with the DES solution. This study aims to clarify some important points in the galvanic deposition of silver on copper. Studies show this process is sustained until complete replacement of the Cu layer is achieved. Understanding the method by which ions ingress/egress from the film and the kinetics of Ag+ ion penetration to the Cu layer, through the silver, is of key importance. The movement of solvent within the coating will aid the understanding of the mass transport process.
DOI: 10.5286/isis.e.rb1520314
title: A High pressure investigation of the Binary carbonyls of group 7 M2(CO)10 M = Mn and Re

description: The structures of two binary metal carbonyls containing a metal-metal bond Mn2(CO)10 and Re2(CO)10 will be studied as a function of pressure. Both these molecules undergo a phase transition at relatively modest pressures. In Mn2(CO)10 the two Mn(CO)5 pyramids are displaced to produce a short Mn-Mn bond. Our objectives are: 1 To determine accurate metrical parameters for the high pressure phase of Mn2(CO)10, and how the unusual ?displaced? metal ?metal bond responds to pressure. 2 To determine the crystal structure (presently unknown) and behaviour the high pressure phase of Re2(CO)10. 3 Using our accurately determined structures characterize the relative strengths of unsupported (no bridging carbonyl groups) for first and third row transition metals as a function of pressure and hence their relative reactivities. 4 .Obtain compressibility data on the high and low pressure phases.
DOI: 10.5286/isis.e.rb1520357
title: Investigation of the single proton dynamics in light water and ice-Ih  applying an external electrostatic field

description: Due to the partially covalent nature of water?s hydrogen bonding, electrons are not held by individual molecules but are easily distributed amongst water clusters. This gives rise to coherent regions capable of interacting with local electric and magnetic fields, as well as with electromagnetic radiation. Water, being dipolar, can be partly aligned by an electric field and this can be easily shown by the movement of a stream of water close to an electrostatic source. high field strengths (5E9 V/m) are required to reorient water in ice such that freezing is inhibited, with lower fields (1E5 V/m) encouraging ice formation in supercooled water by weakening the hydrogen bonding.This experiment is a first attempt to measure the microscopic dynamical effects induced at the level of the single atoms when an external physical perturbation modify the structural and chemico-physical environment.
DOI: 10.5286/isis.e.rb1520423
title: Inelastic neutron scattering investigation of the giant phonon anomalies due to charge density wave formation in YBa2Cu3O6.6

description: The electron-phonon interaction is a major factor influencing the competition between collective instabilities in correlated-electron materials, but its role in driving high-temperature superconductivity in the cuprates remains poorly understood. Recently phonon anomalies due to charge density wave formation were observed in YBa2Cu3O6.6 using inelastic x-ray scattering. Nevertheless, such anomalies are not seen using inelastic neutron scattering which opens up a question on the exact mechanism involved. In order to better understand the competition between the charge density wave phase and superconductivity, and the role of electron-phonon interaction in cuprates, as well as shed light on apparent discrepancy between two well established techniques; we propose to map out in detail the low lying phonon dispersion in YBa2Cu3O6.6 using neutron time-of-flight.
DOI: 10.5286/isis.e.rb1610422
title: Tracking cementation in portland and geopolymer cements.

description: Two millenia after the Romans invented opus caementicium (cement), it is the most commonly used material worldwide. With annual production of &gt;10 billion tonnes, Portland cement is the worlds most widely  manufactured material - more recently as dental & medical materials. Despite these extreme levels, cement remains one of the most complex and least understood systems, particularly at the atomic level.Previous NCS measurement using VESUVIO on glass cements has revealed that cementation is not monotonic. Evidence suggests that the oscillatory trends previously observed could be present in all cementation and gelation type reactions, providing a time dependent metric for rational modulation of material properties.We propose measurements on portland and novel geopolymer cements, towards establishing an industrially impacting metric for characterisation and avenue to cement optimisation.
DOI: 10.5286/isis.e.rb1610503
title: Anharmonicity and Tunnelling on the Potential Energy Surface of Ammonia

description: We request beam-time on the VESUVIO spectrometer in order to characterise the Potential Energy Surface of the Ammonia molecule through a neutron Compton scattering measurement. Ammonia (NH3) molecular dynamics is affected by a strong hydrogen bonding between molecules, and by the typical umbrella Nitrogen spatial inversion, i.e., the connection between two minima in the potential energy surface through quantum tunnelling. We propose to investigate the single-particle dynamics measuring the nuclear momentum distributions and mean kinetic energies of Hydrogen and Nitrogen nuclei in Ammonia. The measurement of both protonated and deuterated Ammonia at different temperatures and across the solid-liquid phase transition (solid at T = 5K and 185 K, liquid at 195 K) will highlight anharmonicity in the potential energy surface and the importance of tunnelling on the nuclear dynamics.
DOI: 10.5286/isis.e.rb1700027
title: Elucidation of the Coexisting Magnetic Structures of KMnF3

description: Despite over 50 years of activity concerning the archetype magnetic perovskite KMnF3, the crystallographic nature of the low temperature phases and their magnetic structures remains unknown. A structural phase transition from the aristotype phase to a single octahedral tilt system in space group I4/mcm has been well characterised, but a transition around 90 K to an antiferromagnetically ordered phase believed in space group Cmcm, and then a further transition to a canted antiferromagnet with weak ferromagnetism in space group Pbnm are not well understood. HRPD data has shown this low temperature sequence to be incorrect, there is no intermediate phase, but the I4/mcm phase magnetically orders as the Pbnm phase evolves. To characterise this coexistence region we require high resolution data that is unfortunately beyond the HRPD TOF window. We request 1 day on WISH to complete this work.
DOI: 10.5517/ccdc.csd.cc21qlbq
title: CCDC 1898543: Experimental Crystal Structure Determination

description: Related Article: Tomáš Chlupatý, Michal Bílek, Jan Merna, Jiří Brus, Zdeňka Růžičková, Thomas Strassner, Aleš Růžička|2019|Dalton Trans.|48|5335|doi:10.1039/C9DT00880B
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.cc21qlcr
title: CCDC 1898544: Experimental Crystal Structure Determination

description: Related Article: Tomáš Chlupatý, Michal Bílek, Jan Merna, Jiří Brus, Zdeňka Růžičková, Thomas Strassner, Aleš Růžička|2019|Dalton Trans.|48|5335|doi:10.1039/C9DT00880B
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: 10.25345/c5z909
title: MassIVE MSV000083658 - GC-Orbitrap-HR-EI-MS Data Human Serum FAME_data_from_Biswa_centroided
title: Files names and Design: All samples are injected (all 1 microL, splitless SSL injections) in technical replicates (i.e., 10-plicates) from just one preparation. I have run all of them on the GCOrbitrap-MS with a brand new " TG-5MS GC Columns" - 30 m , 0.25 mm 0.25 micro-m dimensions. [A] System Blanks: B(1-10): B1-B10 [B] FAME : F(1-10): F1-F10 [C] n-Alkane mix: A(1-10): A1-A10 [D] Human Serum (30 microL, extracted, MSTFA + MeOX Derivatized, + 40 ng Adonitol): S: S1-S10 [E] Extraction Blanks (empty tubes, MSTFA + MeOX Derivatized, + 40 ng Adonitol) EB: EB1-EB10 FAME-Doped Serum Samples (FAME and Serum ratios): [F] FAME + Serum (1:1): F_S_1_1- F_S_1_10 [G] FAME + Serum (1:2): F_S_1_2_1- F_S_2_10 [exception: has 7 files only] [H] FAME + Serum (1:3): F_S_1_3_1- F_S_3_10 [I] FAME + Serum (1:4): F_S_1_4_1- F_S_4_10 [J] FAME + Serum (1:5): F_S_1_5_1- F_S_5_10 All categories from [A] to [J] will be in 10 technical replicates each. [doi:10.25345/C5361W] [dataset license: CC0 1.0 Universal (CC0 1.0)]
DOI: 10.5286/isis.e.rb1510262
title: Observation of hydrogen dynamics in hydrogen storage materials by muSR

description: Hydrogen storage materials with a low working temperature are strongly required for the application of the next generation on-board hydrogen storage system. Among several hydrogen storage materials, complex borohydrides are thought to be a promising candidate, if their desorption temperature is decreased down to ambient temperature. For such purpose, it is very important to understand the mechanism behind the hydrogen desorption reaction. Particularly, we have found the importance of hydrogen diffusion in solids in order to accelerate the hydrogen desorption reaction, based on our muSR measurements on MgH2. We believe that this is a common parameter to determine the desorption temperature for other hydrides. In order to confirm this, we would like  to study a diffusive behavior for several complex borohydrides until their hydrogen desorption temperature with muSR.
DOI: 10.5286/isis.e.rb1520127
title: Nanoarchitecture of polyprotein hydrogels

description: The properties of hydrogels are defined not only by their chemical composition, but also the spatial organization of their components. Applications that require a higher level of complexity will require a high degree of control from nano to macro levels. Most hydrogels are obtained from unstructured macromolecules or through aggregation of unfolded proteins. Another approach consists of building hydrogels from folded globular proteins in order to harness the intrinsic, specific mechanical properties. Single molecule force spectroscopy allows precise characterization of the mechanical properties of proteins, which allows for careful selection of mechanically robust proteins. This allows for a selective design of nanoscopic and bulk properties of novel hydrogels, based on the behaviour of the chosen block unit, where we can control the mechanical properties at local and at macro level.
DOI: 10.5286/isis.e.rb1520163
title: Carrier density in novel Li ionic conductors studied with muons

description: When we know an intrinsic diffusion coefficient of Li-ion (D) in an ionic conductor, we could estimate a number of mobile Li ions, i.e. carrier density (n), from ionic conductivity. As a result, we will judge which parameter is more important to determine ionic conductivity, D or n. Such information gives a significant insight for developing the ionic conductors with higher conductivity. Muon-spin spectroscopy is found to provide information on the intrinsic diffusion properties in many battery materials with good spacial and depth resolution. Thus, we wish to study the diffusive nature of a novel Li ion super-ionic conductor, Li10GeP2S12 and related compounds, which exhibit the highest ionic conductivity in solid electrolytes. The proposed muSR experiment will clarify the mechanism behind the super-ionic conducting behavior through the variation in D or n with the compositional change.
DOI: 10.5286/isis.e.rb1520331
title: Magnetism in RT2Zn20: below and beyond the Stoner limit

description: Spontaneous ferromagnetism occurs when exceeding the "Stoner limit", a condition requiring the potential (Coulomb) energy to exceed the kinetic energy cost of splitting the spin-up and spin-down bands.  Some materials (such as Pd or Pt) are on the verge of ferromagnetism, with enhanced paramagnetism but fall below the Stoner limit and thus have no long range order.  Compounds of the form RT2Zn20 are mostly non-magnetic Zn, but the rare earth ion R and transition-metal ion T can have a profound effect on the magnetism, allowing the Stoner limit to be studied.  We propose a muSR study of RT2Zn20, thereby gaining insight into the development of ferromagnetism.  This problem of a non-magnetic host with moment-carrying species in a dilute array is somewhat reminiscent of that of spin glasses, in which muSR has made important contributions, though here the moments are structurally ordered.
DOI: 10.5286/isis.e.rb1520420
title: Membrane perturbation and permeabilization by the lysosomotropic detergent MSDH

description: Lysosomes are subcellular organelles with acidic interiors (pH 3.5-5), containing enzymes that break down macromolecules and intracellular waste. Controlled release of lysosomal contents incurs programmed cell death (apoptosis), and may be regulated by lysosomotropic detergents (LDs), which are weakly basic amphiphiles. We study the synthetic LD O-methyl-serine dodecylamide hydrochloride (MSDH), in both model membranes and in cells, to clarify the permabilization mechanism, for which the pH difference between lysosome and cytosol is believed to be important. Cell studies show that MSDH cause apoptosis through lysosomal membrane permeabilization. A strong pH-dependence on MSDH aggregation and interaction with lipids has been confirmed by DLS and vesicle leakage assays. We ask for beamtime to investigate the the effects of MSDH on model lysosomal membranes under different conditions.
DOI: 10.5286/isis.e.rb1600018
title: The use of INS to evaluate evolutionary processes associated with bringing iron based Fischer-Tröpsch catalysts on-line
DOI: 10.5286/isis.e.rb1610017
title: Deep inelastic scattering probes the amorphous structure of glasses

description: Borosilicate glasses are suitable materials for the immobilization of high-level nuclear waste. One of the main questions is the structural changes of B-O network. We perform mass-resolved neutron spectroscopy on the SiO2-B2O3-Na2O system and additionally on the SiO2-Na2O sample serving as a standard for comparison of the NCS response. By measuring the nuclear momentum distributions of O and B nuclei in ternary series of experiments with increasing concentration of B2O3 one can trace the changes to gM(v) and characterize the local effective potentials felt by B, O nuclei due to the increasing disordered character of the lattice and changing coordination of B atoms. The proposed experiment will extend the benchmarking capabilities of the NCS technique to the realm of disordered systems by allowing testing structural predictions based on RMC modelling.