cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1810829
title: Chiral recognition by asymmetric micelles: a possible novel asymmetric separation strategy

description: We plan to study the size and shape of bare and L or D serine-containing (1R,2S)‐dodecyl (2‐hydroxy‐1‐methyl‐2‐phenylethyl) dimethylammonium bromide (DMEB) micelles in water (both hydrogenated and deuterated). The system is relevant for investigations on the recognition and possibly separation of chiral molecules through micelles formed by a chiral biosurfactant (DMEB). Our group has been actively engaged in structural characterization of micellar systems by SANS and we expect to acquire interesting information on size, shape, composition on L or D serine-containing DMEB micelles and on their dependence on serine to DMEB molar ratio, surfactant concentration, temperature and pH.
DOI: 10.5286/isis.e.rb1810880
title: Adsorption of NHE1 intracellular domain on lipid bilayers

description: Recently the intracellular domain (ICD ) of the Na+/H+ exchanger isoform 1 (NHE1), is a transmembrane protein, has been identified as an intrinsically disordered protein. NHE1/ICD regulates protein activity via binding of other proteins, kinases or calmodulin, as well as by interacting with the anionic phospholipids in the membrane. Although a specific lipid interaction domain (LID) in NHE1/ICD (named here after NHE1/LID) was identified, a detailed picture of the mechanism of interaction between the lipids in the membrane and NHE1/LID is still missing. We propose to collect structural data on NHE1/LID interaction with supported lipid bilayer (POPC and POPC/POPS) by means of Neutron Reflectometry. This data will complement our previous results and are aimed at characterizing the protein adsorption processes as well as at locating the adsorbed protein with respect to the membrane.
DOI: 10.5286/isis.e.rb1900007
title: Preliminary assessment towards an imaging spectrometer

description: A new design concept for neutron instruments is to collimate the scattered beam from a sample in a linear rather than radial fashion. If sufficiently strict collimation is obtained, the scattered radiation detected will map directly onto the geometry of the sample measured. This allows imaging to be carried out with chemical specificity maintained either from the diffraction pattern obtained through time of flight, or by using a crystal analyser with a 2nd collimator to form an indirect geometry instrument.Strict collimation will result in lower signal, which may be prohibitive in terms of practical counting time for a realistic instrument. I wish to measure how much signal can be obtained from collimation of a scattered beam to determine if this new concept is viable. Initial calculations suggest it may be.
DOI: 10.5517/ccdc.csd.cc213v23
title: CCDC 1880524: Experimental Crystal Structure Determination

description: Related Article: Shengjia Lin, Lucia Wang, Negin Aminoleslami, Yanting Lao, Chelsea Yagel, Abhishek Sharma|2019|Chemical Science|10|4684|doi:10.1039/C9SC00378A
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.cc213v34
title: CCDC 1880525: Experimental Crystal Structure Determination

description: Related Article: Shengjia Lin, Lucia Wang, Negin Aminoleslami, Yanting Lao, Chelsea Yagel, Abhishek Sharma|2019|Chemical Science|10|4684|doi:10.1039/C9SC00378A
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.cc216y7g
title: CCDC 1883505: Experimental Crystal Structure Determination

description: Related Article: Jillian S. K. Clark, Michael J. Ferguson, Robert McDonald, Mark Stradiotto|2019|Angew.Chem.,Int.Ed.|58|6391|doi:10.1002/anie.201900095
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.cc216y9j
title: CCDC 1883507: Experimental Crystal Structure Determination

description: Related Article: Jillian S. K. Clark, Michael J. Ferguson, Robert McDonald, Mark Stradiotto|2019|Angew.Chem.,Int.Ed.|58|6391|doi:10.1002/anie.201900095
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.cc216ybk
title: CCDC 1883508: Experimental Crystal Structure Determination

description: Related Article: Jillian S. K. Clark, Michael J. Ferguson, Robert McDonald, Mark Stradiotto|2019|Angew.Chem.,Int.Ed.|58|6391|doi:10.1002/anie.201900095
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.cc216ycl
title: CCDC 1883509: Experimental Crystal Structure Determination

description: Related Article: Jillian S. K. Clark, Michael J. Ferguson, Robert McDonald, Mark Stradiotto|2019|Angew.Chem.,Int.Ed.|58|6391|doi:10.1002/anie.201900095
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.cc216ydm
title: CCDC 1883510: Experimental Crystal Structure Determination

description: Related Article: Jillian S. K. Clark, Michael J. Ferguson, Robert McDonald, Mark Stradiotto|2019|Angew.Chem.,Int.Ed.|58|6391|doi:10.1002/anie.201900095
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: 10.14272/ybfjgmuboofoon-ocozrvbesa-n.1
title: C23H20N2O5
title: InChI=1S/C23H20N2O5/c1-28-21-7-5-4-6-19(21)24-25-20-14-17(23(27)30-3)12-13-18(20)15-8-10-16(11-9-15)22(26)29-2/h4-14H,1-3H3/b25-24+

description: This dataset contains experimental data from a sample (InChI=1S/C23H20N2O5/c1-28-21-7-5-4-6-19(21)24-25-20-14-17(23(27)30-3)12-13-18(20)15-8-10-16(11-9-15)22(26)29-2/h4-14H,1-3H3/b25-24+).
      The datasets from the following experiments are available:
      
      1H NMR
      
      13C NMR
      
      Mass
      
      Mass
      
      IR
DOI: 10.14272/ybfjgmuboofoon-ocozrvbesa-n/13cnmr
title: 13C NMR (, InChI=1S/C23H20N2O5/c1-28-21-7-5-4-6-19(21)24-25-20-14-17(23(27)30-3)12-13-18(20)15-8-10-16(11-9-15)22(26)29-2/h4-14H,1-3H3/b25-24+)

description: dataset for 13C NMR
      
      13C NMR (100 MHz, CDCl3, ppm) δ = 52.2 (CH3), 52.3 (CH3), 56.3 (OCH3), 112.8 (CHAr), 117.3 (CHAr), 118.1 (CHAr), 120.8 (CHAr), 129.0 (2C, CHAr), 129.4 (Cquart.), 130.7 (CHAr), 130.7 (3C, CHAr, Cquart.), 130.9 (CHAr), 133.2 (CHAr), 142.1 (Cquart.), 142.7 (Cquart.), 143.5 (Cquart.), 150.4 (Cquart.), 157.6 (Cquart.), 166.4 (Cquart., COOCH3), 167.0 (Cquart., COOCH3).
DOI: 10.14272/ybfjgmuboofoon-ocozrvbesa-n/1hnmr
title: 1H NMR (, InChI=1S/C23H20N2O5/c1-28-21-7-5-4-6-19(21)24-25-20-14-17(23(27)30-3)12-13-18(20)15-8-10-16(11-9-15)22(26)29-2/h4-14H,1-3H3/b25-24+)

description: dataset for 1H NMR
      
      1H NMR (400 MHz, CDCl3, ppm) δ = 3.95 (s, 3H, CH3), 3.97 (s, 3H, CH3), 4.06 (s, 3H, OCH3), 6.94 (t, J = 7.6 Hz, 1H, CHAr), 7.12 (d, J = 8.4 Hz, 1H, CHAr), 7.37 (d, J = 8.0 Hz, 1H, CHAr), 7.46 (t, J = 7.8.0 Hz, 1H, CHAr), 7.55–7.57 (m, 2H, CHAr), 7.65 (d, J = 7.9 Hz, 1H, CHAr), 8.10–8.12 (m, 2H), 8.19 (d, J = 8.1 Hz, 1H, CHAr), 8.35 (s, 1H, CHAr).
DOI: 10.5286/isis.e.rb1510035
title: Neutron reflectometry from surface of liquid 3He/4He film on silicon wafer

description: As it was predicted theoretically by Andreev at zero temperature for dilute 3He in 4He mixtures, 3He atoms will form a 2D Fermi liquid at liquid helium surface. Direct experimental observation of a 3He nano-layer on the surface of a weak 3He/4He mixture has not been achieved, and today no information is available about the distribution of 3He near the helium surface. In our earlier experiments (RB1010049 and RB1120146) we have shown that at low temperature reflectometry data demonstrate accumulation of 3He atoms near liquid helium surface. However we failed to analyse the data analytically by comparison with neutron reflection model because of significant optical distortions caused by liquid He meniscus. Here we propose experiment which will allow us to eliminate meniscus effect. In this set-up we will produce ~ 1000A superfluid helium film on atomically smooth silicon wafer.
DOI: 10.5286/isis.e.rb1720244
title: Self-Assembly of Surfactant Mesophases during the Solution Casting of PVA Films

description: While the surface and bulk properties of large polymers in solution is well-studied, the converse case of small molecule migration and segregation in polymers has received comparatively little attention.  As part of a larger EPSRC project concerning molecular migration in complex polymer matrices, we are concerned with surfactant and plasticiser migration in PVA film.  Early results have shown fascinating surface segregation and self-organsation phenomena, and here we propopse to explore the development of this organisation during PVA film drying.  Mixtures of PVA, water, surfactant and glycerol plasticiser will be allowed to dry and studied by SANS.  This will allow the development of surfactant mesophases to be characterised simultaneously with larger spinodal structures already detected by AFM and cloud point measurements.  Our results will be used to validate new theoretical models.
DOI: 10.5286/isis.e.rb1810470
title: Experimental compositions of TiNiSn and NbCoSn-based half-Heusler thermoelectrics with excess metals and the V1-xTixFeSb series

description: The aim of the experiment is to use neutron powder diffraction to determine the crystallographic site occupancies for a number of half-Heusler compounds. These materials are of interest for use in thermoelectric waste heat recovery. Accurate knowledge of the unit cell contents, in particular the the distribution of the metals present over the available crystallographic sites is essential to understand the measured thermoelectric properties and will enable further targeted improvements to be made. The compositions that we would like to investigate include half-Heuslers based on TiNiSn, NbCoSn and VFeSb. Neutrons are needed because of the strong scattering contrast between the first row transition metals.
DOI: 10.5286/isis.e.rb1810608
title: Aromatic/aliphatic binary mixtures in a porous substrate studied by total neutron scattering  flow loading part 1

description: Confined liquids are an important subject of research in many areas, such as geology, biology, food and drug preservation, and heterogeneous catalysis. These liquids can have different properties than in standard bulk conditions. For example, water confined in nanopores have demonstrated that liquid states can persist down to temperatures much lower than in the bulk liquid. Understanding the structure of confined liquids can explain why these properties change. The aim of the proposed experiment is to study structures of binary mixtures confined in pores of MCM-41 that would mimic a mixture during benzene hydrogenation containing the reagent and the final product.
DOI: 10.5286/isis.e.rb1810660
title: Zwitterion doped PEDOT:PSS bulk morphology modification as a function of doping concentration

description: We propose to use SANS to study the intra-particle information (size, shape, interactions) of pristine and zwitterion doped PEDOT:PSS in order to have a better understanding of the morphology changes that PEDOT:PSS experiences by doping it in its aqueous solution with a dual charge additive. The incorporation of dopants to PEDOT:PSS in order to improve its properties (e.g. conductivity) for a given application is a common practice. However it is still not completely understood how it affects PEDOT:PSS morphology due to the lack of bulk characterization techinques suitable for such study. This has hindered the process of finding an ideal dopant for any optimized application given to PEDOT:PSS. This study will be complementary to our neutron reflectivity study performed in Offspec which offered information about the layer structure of such substances when deposited in thin films.
DOI: 10.5286/isis.e.rb1820340
title: Magnetic order in a pyrochlore iridate

description: Iridium oxides are of interest because many novel magnetic phases have been predicted in crystals, depending on the geometry of the crystal lattice. Our proposal concerns one such iridium oxide, Yb2Ir2O7, having a crystal structure known as the pyrochlore structure, in which the Ir ions form networks of connected tetrahedra. Our aim is to use neutron diffraction to determine the magnetic structures that occurs in these materials at low temperatures. In a previous experiment we determined that the iridium magnetic moments point either all in or all out of the tetrahedral, which means it is possible that iridates in this family could exhibit a novel topological phase called a Weyl semi-metal. In this proposal our focus is on the Yb moments. We wish to find out how they order at very low temperature, and how this order couples to the iridium magnetic moments.
DOI: 10.5286/isis.e.rb1820618
title: Magnetic Coupling and Chiral Structures in Rare Earth Metal Molecular Systems

description: We have observed that the addition of C60 molecules on the surface of rare earth (RE) metal thin films alters magnetic transitions into collinear and non-collinear states. The molecules themselves may become weakly spin polarised. Here, we aim to explore the as yet unexplained origin of this effect and its possible applications. Critically for our systems, PNR is a unique technique in that it allows us to study the magnetic profile of samples composed of elements with very different atomic weights and properties, such as carbon and gadolinium, and without damaging the highly sensitive interfaces. Comparing measurements at the second order transition into the ferromagnetic state between Y/Gd and Y/Gd/C60 samples we will be able to determine the local magnetic moments and the spatial profile of the magnetic interaction.
DOI: 10.5286/isis.e.rb1900009
title: Lipid exchange between polymer stabilised nanodiscs and biomimetic bilayers at the solid-liquid interface

description: Polymer-stabilised lipid nanodiscs are discoidal structures composed on a central core of lipid bilayer encapsulated and stabilised in aqueous solution by amphipathic copolymers. Nanodiscs are emerging as powerful tools in the structural and functional characterisation of integral membrane proteins with potential application as a drug delivery platform. Recent studies have provided evidence of lipid exchange between nanodiscs in solution and lipid membranes at interfaces. We aim to complete our current study investigating the kinetics of lipid exchange by structurally characterising the interaction between nanodiscs and interfacial membranes by using specific deuteration and neutron reflectometry to uncover the mechanism behind this process. This will provide an understanding of the factors influencing lipid exchange enabling a more widespread use of nanodiscs in membrane research.
DOI: 10.5286/isis.e.rb1900029
title: Developing QLCR spectroscopy as a muSR tool

description: Quadrupolar level crossing resonance (QLCR) in muSR of solid state systems with diamagnetic muon states in proximity to quadrupolar nuclei was discovered many years ago, however its application has been held back by the lack of a computational framework for predicting, analyzing and interpreting such resonance spectra.  QLCR is unique among muSR methods in being sensitive to charge as well as spin and thus has great potential for new application areas of muon spectroscopy. Recent progress in the computation of muon states in materials using density functional theory (DFT+mu) can also be applied to QLCR. Solid nitrogen provides an excellent benchmark system to test calculations against experiment. A comprehensive QLCR data set will be collected for solid nitrogen in its fully ordered alpha-phase and DFT-based spectral calculation methods for QLCR will be refined against the data obtained
DOI: 10.5517/ccdc.csd.cc20nv6r
title: CCDC 1867074: Experimental Crystal Structure Determination

description: Related Article: Yuan Huang, Jie Yang, Zi-jian Li, Kun Qian, Feng Sao|2019|RSC Advances|9|10364|doi:10.1039/C9RA00804G
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.cc216yfn
title: CCDC 1883511: Experimental Crystal Structure Determination

description: Related Article: Jillian S. K. Clark, Michael J. Ferguson, Robert McDonald, Mark Stradiotto|2019|Angew.Chem.,Int.Ed.|58|6391|doi:10.1002/anie.201900095
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.cc216ygp
title: CCDC 1883512: Experimental Crystal Structure Determination

description: Related Article: Jillian S. K. Clark, Michael J. Ferguson, Robert McDonald, Mark Stradiotto|2019|Angew.Chem.,Int.Ed.|58|6391|doi:10.1002/anie.201900095
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.cc216yhq
title: CCDC 1883513: Experimental Crystal Structure Determination

description: Related Article: Jillian S. K. Clark, Michael J. Ferguson, Robert McDonald, Mark Stradiotto|2019|Angew.Chem.,Int.Ed.|58|6391|doi:10.1002/anie.201900095
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.cc216yjr
title: CCDC 1883514: Experimental Crystal Structure Determination

description: Related Article: Jillian S. K. Clark, Michael J. Ferguson, Robert McDonald, Mark Stradiotto|2019|Angew.Chem.,Int.Ed.|58|6391|doi:10.1002/anie.201900095
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.cc2180r3
title: CCDC 1884544: Experimental Crystal Structure Determination

description: Related Article: Morten K. Peters, Sebastian Hamer, Torben Jäkel, Fynn Röhricht, Frank D. Sönnichsen, Carolina von Essen, Manu Lahtinen, Christian Naether, Kari Rissanen, Rainer Herges|2019|Inorg.Chem.|58|5265|doi:10.1021/acs.inorgchem.9b00349
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: 10.14272/ybfjgmuboofoon-ocozrvbesa-n/ir
title: IR (, InChI=1S/C23H20N2O5/c1-28-21-7-5-4-6-19(21)24-25-20-14-17(23(27)30-3)12-13-18(20)15-8-10-16(11-9-15)22(26)29-2/h4-14H,1-3H3/b25-24+)

description: dataset for IR
      
      IR (ATR, ṽ) = 2945, 2832, 1715, 1589, 1484, 1437, 1382, 1276, 1241, 1208, 1159, 1137, 1115, 1104, 1042, 1025, 1000, 927, 842, 781, 759, 749, 703, 573, 516, 485, 420, 385 cm–1.
DOI: 10.14272/ybfjgmuboofoon-ocozrvbesa-n/mass
title: Mass (, InChI=1S/C23H20N2O5/c1-28-21-7-5-4-6-19(21)24-25-20-14-17(23(27)30-3)12-13-18(20)15-8-10-16(11-9-15)22(26)29-2/h4-14H,1-3H3/b25-24+)

description: dataset for Mass
      
      MS (FAB, Matrix: 3-NBA), m/z (%): 405 (100) [M+H]+, 373 (8), 273 (13), 242 (13), 195 (13), 166 (25).
DOI: 10.14272/ybfjgmuboofoon-ocozrvbesa-n/mass.1
title: Mass (, InChI=1S/C23H20N2O5/c1-28-21-7-5-4-6-19(21)24-25-20-14-17(23(27)30-3)12-13-18(20)15-8-10-16(11-9-15)22(26)29-2/h4-14H,1-3H3/b25-24+)

description: dataset for Mass
      
      HRMS (C23H21N2O5): Calc.: 405.1445; Found: 405.1446.
DOI: 10.5286/isis.e.rb1610173
title: Effects of High Pressure on the Lattice Dynamics of Zirconium Metal-Organic Frameworks Observed via Inelastic Neutron Spectroscopy

description: Zirconium-based metal-organic frameworks (MOFs) are topical nanoporous hybrid materials with tremendous potential for structural versatility and physico-chemical tuneability. The project will involve the application of TOSCA spectrometer in conjunction with a high-pressure cell (2.5 GPa) to study the lattice vibrations of Zr-based MOFs under hydrostatic compression. The major aims are: (i) to investigate the spectral evolution as a function of hydrostatic pressure and temperature, (ii) to study the anomalous phenomenon of negative linear compressibility (NLC), and (iii) to identify and explain the lattice dynamical changes in the low-energy Terahertz region. The results will reveal new science of MOFs associated with lattice dynamics under high pressure, which is a topic yet to be investigated to date.