cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc1pvnqx
title: CCDC 1574760: Experimental Crystal Structure Determination

description: Related Article: Guosheng Fang, Changwu Zheng, Dongdong Cao, Lu Pan, Haoran Hong, Hongyu Wang, Gang Zhao|2019|Tetrahedron|75|2706|doi:10.1016/j.tet.2019.03.045
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.cc1zmyh1
title: CCDC 1836424: Experimental Crystal Structure Determination

description: Related Article: Rashid Ilmi, Sevgi Kansız, Necmi Dege, Muhammad S. Khan|2019|J.Photochem.Photobiol.A:Chem.|377|268|doi:10.1016/j.jphotochem.2019.03.036
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.cc20js4h
title: CCDC 1863166: Experimental Crystal Structure Determination

description: Related Article: Piyush Tehri, Rama Krishna Peddinti|2019|Org.Biomol.Chem.|17|3964|doi:10.1039/C9OB00385A
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.cc20tf1b
title: CCDC 1871471: 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.cc20tf2c
title: CCDC 1871472: 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.cc20tf3d
title: CCDC 1871473: 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: 10.5286/isis.e.rb1869025
title: Investigation of structure and aggregation effects in conjugated polymers

description: We wish to look at the structure of polymers used in the field of organic electronics, these structures . Specifically we will look at the time evolution of light emitting conjugated polymers with the principle aim of understanding the link between the luminesence properties of these materials and physical structure. The techniques of SANS and SESANS will enable us to probe a heirarchy of length scales.
DOI: 10.5286/isis.e.rb1869025-1
title: Investigation of structure and aggregation effects in conjugated polymers

description: We wish to look at the structure of polymers used in the field of organic electronics, these structures . Specifically we will look at the time evolution of light emitting conjugated polymers with the principle aim of understanding the link between the luminesence properties of these materials and physical structure. The techniques of SANS and SESANS will enable us to probe a heirarchy of length scales.
DOI: 10.5286/isis.e.rb1910011-2
title: SHINING THE BEAM ON BONES: CHARACTERISATION OF BURNED AND FOSSILISED SKELETAL REMAINS in MAPS

description: Neutron spectroscopy is applied to study bones exposed to anaerobic burning or fossilisation. The results thus obtained will complement previous data gathered by the team on skeletal remains burned in an aerobic setting, through combined INS, FTIR and Raman (already published [1-6]) and neutron diffraction, with a view to provide an improved understanding of the chemical and microcrystallinity variations undergone by bone upon heating or fossilisation events. Particular emphasis is given to the impact of the environmental conditions on these processes, and to the information provided by the hydroxyl vibrational bands. This is an innovative way of tackling transformations in bone, aiming at the development of a quantitative method for profiling skeletal remains subject to extreme diagenetic processes which is expected to have a high impact in forensic and bioanthropological sciences.
DOI: 10.5286/isis.e.rb1910297
title: Skyrmions in applied electric fields

description: One of the most studied skyrmion-hosting materials is the magnetoelectric insulator Cu2OSeO3 which raises the exciting prospect of manipulating the skyrmion-phase through the application of electric-fields. Using longitudinal field (LF) muSR we see an enhanced relaxation in the SkL phase in various systems, including Cu2OSeO3. We believe the observed peak in relaxation rate includes contributions from critical slowing of magnetic fluctuations down near the phase transition, as well as enhanced dynamics within the SkL phase, reflecting the emergent excitations of the skyrmions. Here we propose extending our study of the SkL with LF muSR measurements on Cu2OSeO3 under an applied electric field, allowing us to explore the electric-field induced change in dynamics, and to further explain the mechanism of skyrmion creation and annihilation.
DOI: 10.5286/isis.e.rb1910297-1
title: Skyrmions in applied electric fields

description: One of the most studied skyrmion-hosting materials is the magnetoelectric insulator Cu2OSeO3 which raises the exciting prospect of manipulating the skyrmion-phase through the application of electric-fields. Using longitudinal field (LF) muSR we see an enhanced relaxation in the SkL phase in various systems, including Cu2OSeO3. We believe the observed peak in relaxation rate includes contributions from critical slowing of magnetic fluctuations down near the phase transition, as well as enhanced dynamics within the SkL phase, reflecting the emergent excitations of the skyrmions. Here we propose extending our study of the SkL with LF muSR measurements on Cu2OSeO3 under an applied electric field, allowing us to explore the electric-field induced change in dynamics, and to further explain the mechanism of skyrmion creation and annihilation.
DOI: 10.5286/isis.e.rb1910476
title: Studying precipitation in an electrical steel

description: Electrical steels are a type of Fe-Si steel used as transformer cores in the energy industry. Due to a welcomed drive for renewable energies, the understanding of soft magnetic materials, such as this alloy, is especially important. The use of SANS techniques to move towards a deeper understanding of how precipitation influences the underlying mechanisms of the microstructural development within this steel will perform a crucial role in understanding the macroscopic properties - in particular, magnetism. An investigation of 98 samples from experimental and industrial routes is proposed with the intention to investigate the growth and evolution of nano-scale precipitates through selected heat treatments. Analysis of SANS work will be combined with emerging techniques such as atom probe tomography to gain a valuable insight into precipitation kinetics.
DOI: 10.5286/isis.e.rb1910476-1
title: Studying precipitation in an electrical steel

description: Electrical steels are a type of Fe-Si steel used as transformer cores in the energy industry. Due to a welcomed drive for renewable energies, the understanding of soft magnetic materials, such as this alloy, is especially important. The use of SANS techniques to move towards a deeper understanding of how precipitation influences the underlying mechanisms of the microstructural development within this steel will perform a crucial role in understanding the macroscopic properties - in particular, magnetism. An investigation of 98 samples from experimental and industrial routes is proposed with the intention to investigate the growth and evolution of nano-scale precipitates through selected heat treatments. Analysis of SANS work will be combined with emerging techniques such as atom probe tomography to gain a valuable insight into precipitation kinetics.
DOI: 10.5286/isis.e.rb1910601
title: Inelastic Neutron Scattering study on the La7Ni3 Noncentrosymmetric Superconductor

description: Noncentrosymmetric (NCS) superconductors are recognized as good candidates to search for superconductivity with broken time-reversal symmetry (TRS). Recent observation of TRS breaking in NCS superconductor La7Ir3 has garnered much attention, due to the discovery of the first hexagonal NCS superconductor to exhibit broken TRS. Interestingly, µSR studies on the other members of La7X3 (X = Rh, Ni) also shows TRS breaking. Recent studies suggest that the spin fluctuations may be playing an important role in the occurrence of superconductivity in La7X3 and indicates that superconductivity might be driven by electron-electron interactions (unconventional pairing). In this proposal, we intend to study the inelastic neutron scattering (INS) study of single crystal of La7Ni3. Since, Ir and Rh element has high neutron absorption cross-sections; we believe that La7Ni3 is an ideal candidate.
DOI: 10.5286/isis.e.rb1910601-2
title: Inelastic Neutron Scattering study on the La7Ni3 Noncentrosymmetric Superconductor

description: Noncentrosymmetric (NCS) superconductors are recognized as good candidates to search for superconductivity with broken time-reversal symmetry (TRS). Recent observation of TRS breaking in NCS superconductor La7Ir3 has garnered much attention, due to the discovery of the first hexagonal NCS superconductor to exhibit broken TRS. Interestingly, µSR studies on the other members of La7X3 (X = Rh, Ni) also shows TRS breaking. Recent studies suggest that the spin fluctuations may be playing an important role in the occurrence of superconductivity in La7X3 and indicates that superconductivity might be driven by electron-electron interactions (unconventional pairing). In this proposal, we intend to study the inelastic neutron scattering (INS) study of single crystal of La7Ni3. Since, Ir and Rh element has high neutron absorption cross-sections; we believe that La7Ni3 is an ideal candidate.
DOI: 10.5286/isis.e.rb1910042
title: Studying the vibrational dynamics of water on reduced graphene oxide

description: Reduced graphene oxide (rGO), as one of graphene-based materials, is prepared by reducing oxygen functional groups on graphene oxide (GO) via either thermal or chemical reduction. Taking advantage of its facile large-scale production through the solution-based processing, rGO has drawn great attention for their potential as an alternative material to pristine graphene. Water usually plays a crucial role on both the chemical preparation of rGO and its various applications. Hence, understanding on water dynamics and states on rGO is crucial for its processing and utilization. Particularly on water vibrational modes revealed by inelastic incoherent neutron scattering, we may recognize the dynamical and structural characteristics of water confined on the surface of rGO.
DOI: 10.5286/isis.e.rb1910394
title: Unpicking the signal of partial order from thermal motion in diffuse scattering studies of ice

description: Orientationally-disordered water molecules in ice adopt a degree of partial order upon cooling, a process that is halted by kinetics at ~100 K in pure ice and ~60 K in KOH-doped ice. Partial ordering is a short-range effect that can only be evaluated using total scattering of neutrons to characterise the local structure. Such studies have, in the past, suffered from poorly described experimental protocols, which my high-resolution powder work reveal to be critical in reproducibly obtaining particular partially-ordered states. Furthermore, diffuse scattering studies typically struggle to isolate the signature of molecular order from the thermal diffuse scattering. I propose an experiment in which the local structure of ice with substantially different degrees of partial order can each be measured at 2 K, thus eliminating (or at least equalising) the effect of thermal motion.
DOI: 10.5286/isis.e.rb1910394-1
title: Unpicking the signal of partial order from thermal motion in diffuse scattering studies of ice

description: Orientationally-disordered water molecules in ice adopt a degree of partial order upon cooling, a process that is halted by kinetics at ~100 K in pure ice and ~60 K in KOH-doped ice. Partial ordering is a short-range effect that can only be evaluated using total scattering of neutrons to characterise the local structure. Such studies have, in the past, suffered from poorly described experimental protocols, which my high-resolution powder work reveal to be critical in reproducibly obtaining particular partially-ordered states. Furthermore, diffuse scattering studies typically struggle to isolate the signature of molecular order from the thermal diffuse scattering. I propose an experiment in which the local structure of ice with substantially different degrees of partial order can each be measured at 2 K, thus eliminating (or at least equalising) the effect of thermal motion.
DOI: 10.5286/isis.e.rb1910453
title: Magnetic Excitations of a novel 2D honeycomb MOF

description: Materials with magnetic interactions between their metal centres play a tremendous role in modern technologies and can exhibit unique physical phenomena. The inability of traditional magnetic compounds to realise optimal material parameters or embody model hamiltonians  has resulted in attention being turned to metal-organic frameworks (MOFs), which present a versatile platform for the realization of complex magnets due to their molecular building-block nature. (Me2NH2)2[Fe2L3]·2H2O·6DMF Is a novel system with Fe(III) ions in a perfect honeycomb lattice, where in-situ reduction of the ligands increases Tc from 80 to 150K, whilst preserving the crystallinity and structure. We wish to investigate the magnetic excitations of the Fe compound, and we will also synthesise a Ru(III) analogue and measure it in addition. This is combined with another proposal studying the magnetic structure.
DOI: 10.5286/isis.e.rb1910453-1
title: Magnetic Excitations of a novel 2D honeycomb MOF

description: Materials with magnetic interactions between their metal centres play a tremendous role in modern technologies and can exhibit unique physical phenomena. The inability of traditional magnetic compounds to realise optimal material parameters or embody model hamiltonians  has resulted in attention being turned to metal-organic frameworks (MOFs), which present a versatile platform for the realization of complex magnets due to their molecular building-block nature. (Me2NH2)2[Fe2L3]·2H2O·6DMF Is a novel system with Fe(III) ions in a perfect honeycomb lattice, where in-situ reduction of the ligands increases Tc from 80 to 150K, whilst preserving the crystallinity and structure. We wish to investigate the magnetic excitations of the Fe compound, and we will also synthesise a Ru(III) analogue and measure it in addition. This is combined with another proposal studying the magnetic structure.
DOI: 10.5286/isis.e.rb1910042-1
title: Studying the vibrational dynamics of water on reduced graphene oxide

description: Reduced graphene oxide (rGO), as one of graphene-based materials, is prepared by reducing oxygen functional groups on graphene oxide (GO) via either thermal or chemical reduction. Taking advantage of its facile large-scale production through the solution-based processing, rGO has drawn great attention for their potential as an alternative material to pristine graphene. Water usually plays a crucial role on both the chemical preparation of rGO and its various applications. Hence, understanding on water dynamics and states on rGO is crucial for its processing and utilization. Particularly on water vibrational modes revealed by inelastic incoherent neutron scattering, we may recognize the dynamical and structural characteristics of water confined on the surface of rGO.
DOI: 10.5286/isis.e.rb1910155
title: Study of creep cavitation in pre-strained creep hourglass test specimens

description: Studies of creep behaviour in structures that operate at elevated temperatures such as nuclear power plants are important for structural integrity assessments. The effect of plastic pre-strain can significantly affect the creep deformation of a component. Therefore, it is necessary to fully understand the effect to incorporate it into high-temperature lifetime assessments. The object of the proposed SANS experiment is to quantify the amount of creep cavitation damage as a function of creep strain for specimens made from virgin 316H stainless steel material having undergone different amounts of pre-strain. This will provide information on the mechanism of creep cavity formation in pre-strained specimens.
DOI: 10.5286/isis.e.rb1910155-1
title: Study of creep cavitation in pre-strained creep hourglass test specimens

description: Studies of creep behaviour in structures that operate at elevated temperatures such as nuclear power plants are important for structural integrity assessments. The effect of plastic pre-strain can significantly affect the creep deformation of a component. Therefore, it is necessary to fully understand the effect to incorporate it into high-temperature lifetime assessments. The object of the proposed SANS experiment is to quantify the amount of creep cavitation damage as a function of creep strain for specimens made from virgin 316H stainless steel material having undergone different amounts of pre-strain. This will provide information on the mechanism of creep cavity formation in pre-strained specimens.
DOI: 10.5286/isis.e.rb1910197
title: MEASUREMENT OF STRAIN PROFILES IN THE BODY OF LARGE-SIZED CERAMIC SLABS

description: The experiment wishes to measure the strain profiles across 12 mm thick reference ceramics slabs especially produced to minimize and maximize thermal stress during cooling. The strain profiles determined in different portions of the samples will be used as references to calibrate the fringes effects observed on the same samples by digital holographic speckle-pattern interferometry (DHSPI). It is expected that the neutron data will allow anchoring absolute values of strain to the relative strain observed by the density of the DHSPI interference fringes. If the calibration is effective, it is expected that DHSPI may be proposed as a routine test to detect accumulated strains in ceramic bodies in field/operating conditions.
DOI: 10.5286/isis.e.rb1910286
title: Mixing of phospholipids and block copolymers in a polymersome membrane

description: We wish to measure polymersomes having a long PEO chain which we develop for radionuclide encapsulation and which we believe improves blood circulation in vivo. Specifically we wish to check for the inclusion of phospholipids into the polymersome. Hence we wish to utilise contrast matched SANS to identify the phospholipid and block copolymer by contrast matching each component.
DOI: 10.5286/isis.e.rb1910286-1
title: Mixing of phospholipids and block copolymers in a polymersome membrane

description: We wish to measure polymersomes having a long PEO chain which we develop for radionuclide encapsulation and which we believe improves blood circulation in vivo. Specifically we wish to check for the inclusion of phospholipids into the polymersome. Hence we wish to utilise contrast matched SANS to identify the phospholipid and block copolymer by contrast matching each component.
DOI: 10.5286/isis.e.rb1910642
title: Coupled magnetic and nematic fluctuations in S-doped FeSe

description: FeSe has a superconducting ordering temperature Tc = 9K. Superconductivity coexists with nematic order which is manifest most clearly by an orthorhombic distortion which sets in at Ts = 90K. Substitution of S for Se has a relatively minor effect on Tc but strongly suppresses Ts, such that Ts = 0 at 17% substitution. This point has been identified as a nematic quantum critical point, where strong nematic fluctuations are observed.  The proposed experiment aims to test whether nematic fluctuations couple to magnetic fluctuations, which are widely believed to be involved in the pairing mechanism in the iron-based superconductors.  We shall do this by comparing the powder-averaged magnetic fluctuation spectrum in a sample at the quantum critical composition with that in a sample with x = 0, which has no nematic fluctuations but strong magnetic fluctuations.
DOI: 10.5286/isis.e.rb1910642-1
title: Coupled magnetic and nematic fluctuations in S-doped FeSe

description: FeSe has a superconducting ordering temperature Tc = 9K. Superconductivity coexists with nematic order which is manifest most clearly by an orthorhombic distortion which sets in at Ts = 90K. Substitution of S for Se has a relatively minor effect on Tc but strongly suppresses Ts, such that Ts = 0 at 17% substitution. This point has been identified as a nematic quantum critical point, where strong nematic fluctuations are observed.  The proposed experiment aims to test whether nematic fluctuations couple to magnetic fluctuations, which are widely believed to be involved in the pairing mechanism in the iron-based superconductors.  We shall do this by comparing the powder-averaged magnetic fluctuation spectrum in a sample at the quantum critical composition with that in a sample with x = 0, which has no nematic fluctuations but strong magnetic fluctuations.
DOI: 10.5286/isis.e.rb1910141
title: Interaction of trehalose and a model peptide

description: We propose to perform a NDIS experiments at the SANDALS diffractometer at T = 300 K on X samples of N-Methylacetamide, NMA, and trehalose at low water content, in the glassy state.  We have already measured on SANDALS the structure of the hydration shell of NMA in pure aqueous solution and with addition of trehalose. These data show that the hydration shell does not sensibly change when trehalose is added to the solution and that trehalose does not directly interact with the other solute and seems to segregate first hydration shell water molecules in the vicinity of NMA. This result may be of great relevance for understanding the biological mechanism adopted by trehalose as a protectant against drought, supporting the so-called "segregation" scenario against the "substitution" one. The results found in liquid solution need to be confirmed in the glassy state obtained at low water conten