cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc20tf5g
title: CCDC 1871475: Experimental Crystal Structure Determination

description: Related Article: Yujiao Hou, Haiyan An, Shenzhen Chang, Jie Zhang|2019|Cat.Sci.Tech.|9|2445|doi:10.1039/C9CY00094A
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.cc20tf9l
title: CCDC 1871479: Experimental Crystal Structure Determination

description: Related Article: Yujiao Hou, Haiyan An, Shenzhen Chang, Jie Zhang|2019|Cat.Sci.Tech.|9|2445|doi:10.1039/C9CY00094A
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.cc20tfcn
title: CCDC 1871481: Experimental Crystal Structure Determination

description: Related Article: Yujiao Hou, Haiyan An, Shenzhen Chang, Jie Zhang|2019|Cat.Sci.Tech.|9|2445|doi:10.1039/C9CY00094A
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.cc20tfdp
title: CCDC 1871482: Experimental Crystal Structure Determination

description: Related Article: Yujiao Hou, Haiyan An, Shenzhen Chang, Jie Zhang|2019|Cat.Sci.Tech.|9|2445|doi:10.1039/C9CY00094A
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.cc21lz7w
title: CCDC 1895068: Experimental Crystal Structure Determination

description: Related Article: Steven J. Mansfield, Russell C. Smith, Jonathan R. J. Yong, Olivia L. Garry, Edward A. Anderson|2019|Org.Lett.|21|2918|doi:10.1021/acs.orglett.9b00971
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.cc21lz8x
title: CCDC 1895069: Experimental Crystal Structure Determination

description: Related Article: Steven J. Mansfield, Russell C. Smith, Jonathan R. J. Yong, Olivia L. Garry, Edward A. Anderson|2019|Org.Lett.|21|2918|doi:10.1021/acs.orglett.9b00971
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.cc21lz9y
title: CCDC 1895070: Experimental Crystal Structure Determination

description: Related Article: Steven J. Mansfield, Russell C. Smith, Jonathan R. J. Yong, Olivia L. Garry, Edward A. Anderson|2019|Org.Lett.|21|2918|doi:10.1021/acs.orglett.9b00971
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.cc21lzbz
title: CCDC 1895071: Experimental Crystal Structure Determination

description: Related Article: Steven J. Mansfield, Russell C. Smith, Jonathan R. J. Yong, Olivia L. Garry, Edward A. Anderson|2019|Org.Lett.|21|2918|doi:10.1021/acs.orglett.9b00971
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.cc21m61y
title: CCDC 1895279: Experimental Crystal Structure Determination

description: Related Article: Ting Meng, Qi-Pin Qin, Zi-Lu Chen, Hua-Hong Zou, Kai Wang, Fu-Pei Liang|2019|Dalton Trans.|48|5352|doi:10.1039/C9DT00866G
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.cc21m62z
title: CCDC 1895280: Experimental Crystal Structure Determination

description: Related Article: Ting Meng, Qi-Pin Qin, Zi-Lu Chen, Hua-Hong Zou, Kai Wang, Fu-Pei Liang|2019|Dalton Trans.|48|5352|doi:10.1039/C9DT00866G
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.cc21m630
title: CCDC 1895281: Experimental Crystal Structure Determination

description: Related Article: Ting Meng, Qi-Pin Qin, Zi-Lu Chen, Hua-Hong Zou, Kai Wang, Fu-Pei Liang|2019|Dalton Trans.|48|5352|doi:10.1039/C9DT00866G
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.rb1520073
title: Rheo-SANS study of hydrogel mixtures during gelation under shear.

description: Small molecules known as low molecular weight gelators (LMWG) can self-assemble to form a network of fibres, which trap and hold a vast amount of water forming a gel. An increase in the acidity of the system can be used to trigger gel formation and during this process the way molecules are arranged in space changes as they assemble into fibres. We are particularly interested in gels formed from two types of LMWG. The behaviour of these soft solids when shear is applied is important both for real world applications and in the understanding of the structures formed. We will use small angle neutron scattering to investigate the sizes and shapes of structures formed within a solution of two LMWG while the gel is forming and while it is simultaneously sheared using a rheometer.
DOI: 10.5286/isis.e.rb1520146
title: Controlling diblock co-polymer morphologies via selective solvent annealing

description: Diblock co-polymers consist of two polymer chains with different chemical properties tied together at a central linking block. The interactions between the two blocks result in a rich phase diagram of morphologies (micelles, fibrils, lamellae, hexagonal rollers). We are investigating the possibility of using this flexible morphological control to orientate inorganic nano-particles embedded in the polymer matrix. This technique could benefit applications where particle orientation is critical for a composite's function, e.g. in thin-film photovoltaic devices, where absorber particle orientation perpendicular to the substrate improves efficiency by eliminating grain boundaries which hinder the transport of charge carriers. In this project, we use morphological control by selective solvent vapour annealing using solvents that interact preferentially with one or the other block.
DOI: 10.5286/isis.e.rb1520275
title: Single Crystal Neutron Diffraction Study of the Antibiotic Doxycycline

description: Doxycycline is a wide-spectrum, widely used antibiotic. In its hydrochloride form it can be used as a model for characterizing antibiotic-protein interactions. We have collected high quality, high resolution X-ray data for the compound, a prerequisite for obtaining aspherical model of experimental electron density distribution and very accurate description of the electrostatic interactions in the crystal lattice. The high quality neutron data are crutial for such study, providing information on hydrogen atom positions and atomic displacements that cannot be gained by alternative approaches. We propose to conduct a series of single crystal neutron diffraction experiments at various temperatures in order to obtain accurate hydrogen atom positions and gain insight into the proton dynamics in the complex system of hydrogen bonds in the crystal structure of the doxycycline hydrochloride.
DOI: 10.5286/isis.e.rb1520334
title: Investigations of amorphous pharmaceutical materials produced from different routes

description: Pharmaceuticals are usually formulated in the crystalline state for obvious reasons of stability. They may also exist in a disordered and less cohesive state i.e. amorphous offering an interesting alternative route since it offers greater solubility. The amorphous state can be produced by many different techniques : quench from the melt, grinding or freeze-drying. Although the characterization of amorphous pharmaceuticals has received considerable attention, little is actually known about the amorphisation process itself and the precise physical stresses altering the physical state undertaken during the transformation processes (temperature, pressure, shearing, dehydration). The aim of this research proposal is thus to obtain a clear physical understanding of the transformation mechanisms induced by these different methods by using combined neutron scattering and MD simulations.
DOI: 10.5286/isis.e.rb1520362
title: Magnetism and structural diffuse scattering in α-CoV3O8:

description: We propose to measure the magnetic structure and diffuse scattering in a Vanadium Bronze material α-CoV3O8.  These materials are of interest due to possible applications for batteries (through intercalation) and also memory storage (novel electronic properties).  Single crystal x-ray diffraction find the magnetic Co and V sites to to be mixed despite the fact that a 17 K antiferromagnetic transition with an order moment of ~4\mu_{B} is observed with susceptibility.  The proposal calls for 3 days on WISH or 5 days on SXD to measure the structural diffuse scattering and the magnetic structure.
DOI: 10.5286/isis.e.rb1520365
title: Transport properties of sodium ions in novel electrochemical storage systems

description: The electrochemical energy storage and conversion devices are the key components in future?s smart energy grids enabling on-demand and efficient energy usage. To date, flow, lithium-ion, Na-sulphur and Li-sulphur batteries have been considered as most promising energy storage devices. The electrochemical performance of the batteries, processes at the electrodes during the charging and discharging, depends strongly on the properties of the carbon material and electrolyte used. The scientific goal of this experiment is a profound understanding of intercalation/decalation transport processes in complex system, based on sodium containing electrolyte and electrode prepared from highly porous carbide derived carbon material. The outcome of the work is one of the important milestones to understand and interpret the dynamic changes during charging/discharging in batteries/in operando conditions.
DOI: 10.5286/isis.e.rb1520375
title: Micellization in glycerol:choline chloride deep eutectic solvent

description: Deep Eutectic Solvents (DES) are molecular mixtures with melting points below room temperature. DES share many features of ionic liquids (low vapour pressure, adjustable polarity etc) which make them interesting as green solvents while being far less toxic. Recently we studied sodium dodecylsulfate (SDS) in the most common DES, choline chloride:urea where an unusual rod-to-sphere transition was observed with increasing SDS concentration. Cationic, nonionic and zwitterionic surfactants were however only sparingly soluble in the Urea DES close to their cmcs. We now wish to continue our micellization studies in a lower viscosity, choline chloride:glycerol DES which solubilizes the full range of surfactant species, to determine how this solvent differs from water & the Urea DES and, using contrast variation, the detailed structures of surfactant micelles in this solvent.
DOI: 10.5286/isis.e.rb1520413
title: Aza-crown-stabilized Alkali-Alkalide Systems: Solvent and metal effects on diffusion and methyl group dynamics

description: We request 4 days on IRIS to investigate the diffusional and rotational dynamics of the alkalide forming, fully methylated aza-crown hexamethyl-hexacyclen (HMHC) in solution.Through partial deuteration of HMHC we can isolate these motions, and thus determine the effect of alkalide binding and solvent in two systems (dimethyl ether, isopropylamine).
DOI: 10.5286/isis.e.rb1520450
title: Characterization of superconducting state of the candidate topological superconductor LuPtBi.

description: Several dozen rare-earth containing half-Heusler phases that crystallize in the noncentrosymmetric cubic MgAgAs-type structure have recently been proposed, according to electronic structure calculations, as plausible 3D topological insulators. Representatives of this class of materials host time-reversal-symmetry-protected helical surface states with Dirac fermions that emerge due to nontrivial Z2 topology. Unusual nature of topological insulators makes them an experimental platform for gripping physics such as Majorana fermions and quantum Hall effect, with potential applications in quantum computing.
DOI: 10.5286/isis.e.rb1810276
title: Muon spin relaxation study on magnetic properties in the single crystal of Ba3CoNb2O9  a candidate of spin liquid

description: In condensed matter physics, a little frustration can make materials interesting. This is because that the presence of competing forces, which cannot be simultaneously satisfied, can give rise large degeneracy to the ground state of the corresponding system. One group of such interesting matters are the geometrically frustrated system. Ba3CoNb2O9 powder sample exhibits a triangular lattice and frustrated magnetic structure. In contrast, our recent study found that the single crystal of Ba3CoNb2O9 has a cubic structure and that the spins does not show a well-defined long-range order. These observations imply that Ba3CoNb2O9 single crystal might be a candidate of spin liquids. However, further evidence are required. In this proposal, we would like to use the µSR technique to measurement the magnetic properties of the Ba3CoNb2O9 single crystal.
DOI: 10.5286/isis.e.rb1820261
title: Magnetic phase diagram of the quasi-2D honeycomb antiferromagnet Na2Co2TeO6

description: The layered compound Na2Co2TeO6 is a model honeycomb compound having a zigzag antiferromagnetic (AFM) ground state. Na2Co2TeO6 poses a rich magnetic phase diagram in the H-T plane. The zigzag antiferromagnet is predicted within the framework of (i) the frustrated J1-J2-J3 Heisenberg model and (ii) the Kitaev-Heisenberg model. Field induced exotic AFM star, zigzag star, and AFM vortex states are predicted for the Kitaev-Heisenberg model in contrast to canted zigzag state for the Heisenberg model. We propose neutron diffraction study on Na2Co2TeO6 as a function of H and T using the WISH to determine the magnetic phase diagram and the spin model. The present study aims to have an experimental realization of the possible Kitaev-Heisenberg model (realized only in the compounds with 4d and 5d elements) in a compound with 3d7 (Co2+) ions.
DOI: 10.5286/isis.e.rb1820389
title: Non invasive characterization through neutron imaging of three Nuragic boat models (Sardinia, Italy)

description: The production of Nuragic Bronze Figurines represents a rich historical archive that provides key information not only about the iconography but also about the metal production and casting techniques and on the development of the Mediterranean basin metallurgy. The period of their production is principally Early Iron Age (10th-7th century BC). The nuragic figurative bronzes represent the most significant bronze production in the western Mediterranean basin and the questions about technique of production still remain without ansewer. We propose to analyse three nuragic boat samples using white beam tomography and energy selective radiography. In this way, we are confident to obtain a complete characterization of the bronze composition and microstructure and then of the manufacturing technique used, so giving a new view about the development of the metallurgy in the Mediterranean basin.
DOI: 10.5286/isis.e.rb1820461
title: Uniaxial pressure induced spin-density wave order in CeAuSb2

description: We propose to apply uniaxial strain to induce a spin-density wave (SDW) modulation in CeAuSb2. Neutron diffraction measurements show this system has a tendency to order along the [010] direction which can be stabilised with an applied field. Recent transport measurements show that compressive strain along the a-axis induces a first-order transition into a new phase marked by jump in the resistivity along the b axis, which in materials such as Sr3Ru2O7 is the signature of an SDW with q_SDW along  [010] (parallel to the axis of enhanced resistivity).
DOI: 10.5286/isis.e.rb1900108
title: Understanding bonding in Gold Hydride catalytic intermediates

description: Of late Gold catalysis are applied in heterogeneous and homogeneous processes including hydrogenation, hydrosilylation and nucleophilic functionalisation of unsaturated substrates. But the mode of action of these important catalysts remains speculative as intermediates are difficult to observe. In Gold Hydrides this is due to mismatch between the oxidizing nature of gold cations and reducing character of the hydride ligand. We have recently synthesised a range of Au(III) hydrides as models of these intermediates, but polydentate ligands are required to stabilse them and this hampers catalytic activity. Exciting developments to overcome this have been achieved by designing a route to hydride-like Au (I) adducts that 'bridge' two metal centres, but spectroscopic and X-ray measurements cannot determine the nature of this bonding and thereby gain insight into catalytic behaviour.
DOI: 10.5286/isis.e.rb1910029
title: Investigation into the Effect of Heating Rates on Recrystallisation Mechanism in Electrical Steels

description: Electrical steels (ES) used in motors and transformers. The major challenge is to optimise themagnetic property of ES to reduce energy waste during service. The crystallographic texture of ESis a key component in governing magnetic performance. Here, an experimental study is proposedto correlate the processing conditions and annealing parameters that affects the texture. Ingeneral, heating rate, annealing temperature/time, and cooling rate are the main parameters thatcan influence the texture. However, the effect of heating rate on the magnetic property is yet to bethoroughly investigated. It is in industrial and academic interests to take this fundamental studyfurther; analysing the effect of heating rate as well as the degree of deformation on the finalproperty of ES. Here, we aim to provide insight into current understanding of recrystallisation andtexture evolution in ES.
DOI: 10.5286/isis.e.rb1910037
title: Inelastic Neutron Scattering Analysis of Methoxy Motion in Functionalised Metal-Organic Frameworks

description: Owing to the tuneable nature of metal-organic frameworks (MOFs), functionalisation is a common methodology employed to introduce active groups to the material for enhanced gas sorption and selectivity. The direct role of a methoxy (-OCH3) group is explored by comparing MFM-300(InOMe) to the non-functionalised, isostructural parent MFM-300(In) material. Investigating how such functional groups interact with adsorbed gas at the atomic level is fundamental for understanding the host-guest interactions and the use of MOFs for practical applications. This proposed INS study will investigate the dynamics of methoxy functional group in MFM-300(InOMe) and the changes it exhibits upon loading of acidic gas. The proposed study aims to reveal the full nature of methoxy behaviour in an ordered crystalline system, focussing on rotation modes and how these may change upon different gas loading.
DOI: 10.5286/isis.e.rb1910355
title: Structure and mobility of surfactant additives in PDMS resin

description: Polysiloxane materials are commonly used in marine coatings due to their inherently low surface energy and flexibility which makes them suitable base materials for foul release coatings.  As part of a larger investigation into molecular migration in complex polymer matrices, we are addressing curable polymers as an interesting class of matrix in which mobility and miscibility are expected to change dramatically during curing.  In this experiment, we want to better understand how surfactants assemble in such matrices, how this is altered by the curing process and how they can be leached out over time.  We begin with a simple nonionic surfactant and propose to use SANS to study its self assembly in PDMS before and after curing, followed by an analysis of the leaching process by exposure to water.
DOI: 10.5286/isis.e.rb1910383
title: Magnetic Structure of the double charge ordered multiferroic perovskites HgMn7O12

description: Understanding the magnetic structure of the perovskite manganites has been a significant field of research over the past 20 year due of their numerous technologically relevant properties.  More recently, 134-perovskite have been of great interest on account of their multiferroicity, and understanding the magnetic structure is key in elucidating the magnetoelectric coupling mechanisms.  We request 1 day on WISH to study the magnetic Bragg scattering in novel HgMn3Mn4O12 in an attempt to learn more about the fundamental mechanism behind the pronounced magnetoelectric coupling that we have observed. Contrary to other 134 family member, the charge and orbital ordered ground state is unique and resolves itself through a charge transfer and A and B-site orbitally order ferroelectric ground state.  The magnetoelectric coupling is hence distinct form other 134-system and requires further study.
DOI: 10.5517/ccdc.csd.cc20tf6h
title: CCDC 1871476: Experimental Crystal Structure Determination

description: Related Article: Yujiao Hou, Haiyan An, Shenzhen Chang, Jie Zhang|2019|Cat.Sci.Tech.|9|2445|doi:10.1039/C9CY00094A
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.