cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1910026
title: Analysing intermediates of a CO2 insertion reaction using simultaneous operando INS and Raman measurements.

description: Atmospheric levels of CO2 are increasing at uncontrolled levels and as such methods of CO2 utilisation are being researched. A key reaction for this purpose is the coupling of CO2 with epoxides to form cyclic carbonates. The authors have shown that silica supported imidazolium halides are highly active catalysts for this reaction. The literature shows that hydrogen bonding to the epoxide helps initiate the reaction and we believe that the silanols on the silica surface are responsible for the high activity. The proposed experiment is to perform simultaneous operando INS and Raman spectroscopy on the CO2 insertion reaction. We aim to observe the chemical intermediates bound to the surface using INS for hydrogenous vibrations and Raman for CO2 and carbonate stretches. This is an extremely challenging experiment and nothing of this complexity has been attempted before on an INS beamline.
DOI: 10.5286/isis.e.rb1910026-1
title: Analysing intermediates of a CO2 insertion reaction using simultaneous operando INS and Raman measurements.

description: Atmospheric levels of CO2 are increasing at uncontrolled levels and as such methods of CO2 utilisation are being researched. A key reaction for this purpose is the coupling of CO2 with epoxides to form cyclic carbonates. The authors have shown that silica supported imidazolium halides are highly active catalysts for this reaction. The literature shows that hydrogen bonding to the epoxide helps initiate the reaction and we believe that the silanols on the silica surface are responsible for the high activity. The proposed experiment is to perform simultaneous operando INS and Raman spectroscopy on the CO2 insertion reaction. We aim to observe the chemical intermediates bound to the surface using INS for hydrogenous vibrations and Raman for CO2 and carbonate stretches. This is an extremely challenging experiment and nothing of this complexity has been attempted before on an INS beamline.
DOI: 10.5286/isis.e.rb1910068
title: Structural evidence of lipopolysaccharides functioning as receptors in antimicrobial action for antimicrobial peptides

description: The global increase of bacterial resistance to antibiotics has led to increasing interest in research focusing on the development and characterization of new antimicrobial agents. One class of promising antimicrobials found in nature are Antimicrobial Peptides (AMPs). We have designed different amphiphilic AMPs by balancing their antimicrobial potency against their cytotoxicity to mammalian host cells. In this work, we propose to use neutron reflection to characterise the model lipid bilayers mimicking the outer membrane of Gram-negative E. coli, followed by the characterisation of binding of 3 representative AMPs. In this exploratory study we wish to identify the structural  evidence to support the belief of recruitment of AMPs by lipopolysaccharides, a crucial step in effective bactericidal action.
DOI: 10.5286/isis.e.rb1910068-1
title: Structural evidence of lipopolysaccharides functioning as receptors in antimicrobial action for antimicrobial peptides

description: The global increase of bacterial resistance to antibiotics has led to increasing interest in research focusing on the development and characterization of new antimicrobial agents. One class of promising antimicrobials found in nature are Antimicrobial Peptides (AMPs). We have designed different amphiphilic AMPs by balancing their antimicrobial potency against their cytotoxicity to mammalian host cells. In this work, we propose to use neutron reflection to characterise the model lipid bilayers mimicking the outer membrane of Gram-negative E. coli, followed by the characterisation of binding of 3 representative AMPs. In this exploratory study we wish to identify the structural  evidence to support the belief of recruitment of AMPs by lipopolysaccharides, a crucial step in effective bactericidal action.
DOI: 10.5286/isis.e.rb1910504
title: The full spin-wave dispersion of CaFe2O4 in the A and B phases:

description: CaFe2O4 shows an interplay between magnetic structures termed the A and B phases.  In this proposal, we request time to measure the spin wave dispersion using MERLIN.  Previous measurements did not obtain adequate data around the zone boundary to resolve further neighbour interactions.  We propose to perform a complete reciprocal space mapping in both the A and B phases and compare them with theory developed by our group.
DOI: 10.5286/isis.e.rb1910504-1
title: The full spin-wave dispersion of CaFe2O4 in the A and B phases:

description: CaFe2O4 shows an interplay between magnetic structures termed the A and B phases.  In this proposal, we request time to measure the spin wave dispersion using MERLIN.  Previous measurements did not obtain adequate data around the zone boundary to resolve further neighbour interactions.  We propose to perform a complete reciprocal space mapping in both the A and B phases and compare them with theory developed by our group.
DOI: 10.5286/isis.e.rb1910589
title: Unconventional superconducting properties in topological superconductor candidate Mo1−xRexTe2 (x = 0.2 and 0.3)

description: Research on two-dimensional transition metal dichalcogenides (TMDS) type-II Weyl semimetal MoTe2, is of particular interest because of their extreme magnetoresistance and possible topological superconductivity. In this regard, the series Mo1−xRexTe2 (x= 0.2, 0.3), which is inversion breaking, layered tunable semimetals, are very promising, since it gives a new platform to further manipulate and understand the interaction of superconductivity and topological physics. Here we propose to study the possible topological superconductivity in high-quality single crystals of Weyl semimetal Mo1−xRexTe2 (x = 0.2, 0.3) by a combination of zero-field (ZF) - and transverse-field (TF)-µSR measurements and investigate the evidence for an unconventional component of its superconducting order parameter.
DOI: 10.5286/isis.e.rb1910589-1
title: Unconventional superconducting properties in topological superconductor candidate Mo1−xRexTe2 (x = 0.2 and 0.3)

description: Research on two-dimensional transition metal dichalcogenides (TMDS) type-II Weyl semimetal MoTe2, is of particular interest because of their extreme magnetoresistance and possible topological superconductivity. In this regard, the series Mo1−xRexTe2 (x= 0.2, 0.3), which is inversion breaking, layered tunable semimetals, are very promising, since it gives a new platform to further manipulate and understand the interaction of superconductivity and topological physics. Here we propose to study the possible topological superconductivity in high-quality single crystals of Weyl semimetal Mo1−xRexTe2 (x = 0.2, 0.3) by a combination of zero-field (ZF) - and transverse-field (TF)-µSR measurements and investigate the evidence for an unconventional component of its superconducting order parameter.
DOI: 10.5286/isis.e.rb1910631
title: Inelastic neutron scattering study on the one dimensional spin-chains

description: One-dimensional (1D) spin chain is interesting to understand the low dimensional magnetism. For a 1D spin chain, long rang magnetic order cannot exists at finite temperature. On the other hand, the coupling between spin chains may govern the magnetic order although it is in general much weaker than intra-chain couplings.  We had been given two days of beam time on MERLIN (RB1820213) to investigate magnetic excitations in Ba3CrS5 and Ba3CrSe5. Due to interesting dispersive excitations observed between 5 K and 300 K in Ba3CrS5 we spent two days of time on MERLIN for measuring temperature dependence of the excitations in Ba3CrS5. Here we propose to investigate magnetic excitations in Ba3CrSe5 using MERLIN and low energy excitations on OSIRIS to estimate the spin gap in Ba3CrS5 and Ba3CrSe5 to complete the study and obtain full understanding of the low-D magnetism of these compounds.
DOI: 10.14469/hpc/5416
title: Full characterisation data for Heterocyclic alcohols 1-7 and 25

description: Zip file for Heterocyclic alcohols 1-7 and 25 including raw NMR data files, processed NMR data files, structure chemdraw, IR and HRMS files
DOI: 10.25606/surf.578c6039-0ba9ea2a
title: The Cosmogrid Simulation: Statistical Properties of Small Dark Matter Halos (512-040)

description: We present the results of the "Cosmogrid" cosmological N-body simulation suites based on the concordance LCDM model. The Cosmogrid simulation was performed in a 30 Mpc box with 2048³ particles. The mass of each particle is 1.28x10^5 Msun, which is sufficient to resolve ultra-faint dwarfs. We found that the halo mass function shows good agreement with the Sheth & Tormen fitting function down to ~10^7 Msun. We have analyzed the spherically averaged density profiles of the three most massive halos which are of galaxy group size and contain at least 170 million particles. The slopes of these density profiles become shallower than -1 at the inner most radius. We also find a clear correlation of halo concentration with mass. The mass dependence of the concentration parameter cannot be expressed by a single power law, however a simple model based on the Press-Schechter theory proposed by Navarro et al. gives reasonable agreement with this dependence. The spin parameter does not show a correlation with the halo mass. The probability distribution functions for both concentration and spin are well fitted by the log-normal distribution for halos with the masses larger than ~10^8 Msun. The subhalo abundance depends on the halo mass. Galaxy-sized halos have 50% more subhalos than ~10^11 Msun halos have. This is snapshot 040 of the 512³ resolution collection.
DOI: 10.25606/surf.578c6039-13f62863
title: The Cosmogrid Simulation: Statistical Properties of Small Dark Matter Halos (512-047)

description: We present the results of the "Cosmogrid" cosmological N-body simulation suites based on the concordance LCDM model. The Cosmogrid simulation was performed in a 30 Mpc box with 2048³ particles. The mass of each particle is 1.28x10^5 Msun, which is sufficient to resolve ultra-faint dwarfs. We found that the halo mass function shows good agreement with the Sheth & Tormen fitting function down to ~10^7 Msun. We have analyzed the spherically averaged density profiles of the three most massive halos which are of galaxy group size and contain at least 170 million particles. The slopes of these density profiles become shallower than -1 at the inner most radius. We also find a clear correlation of halo concentration with mass. The mass dependence of the concentration parameter cannot be expressed by a single power law, however a simple model based on the Press-Schechter theory proposed by Navarro et al. gives reasonable agreement with this dependence. The spin parameter does not show a correlation with the halo mass. The probability distribution functions for both concentration and spin are well fitted by the log-normal distribution for halos with the masses larger than ~10^8 Msun. The subhalo abundance depends on the halo mass. Galaxy-sized halos have 50% more subhalos than ~10^11 Msun halos have. This is snapshot 047 of the 512³ resolution collection.
DOI: 10.25606/surf.578c6039-1451f2a4
title: The Cosmogrid Simulation: Statistical Properties of Small Dark Matter Halos (1024-074)

description: We present the results of the "Cosmogrid" cosmological N-body simulation suites based on the concordance LCDM model. The Cosmogrid simulation was performed in a 30 Mpc box with 2048³ particles. The mass of each particle is 1.28x10^5 Msun, which is sufficient to resolve ultra-faint dwarfs. We found that the halo mass function shows good agreement with the Sheth & Tormen fitting function down to ~10^7 Msun. We have analyzed the spherically averaged density profiles of the three most massive halos which are of galaxy group size and contain at least 170 million particles. The slopes of these density profiles become shallower than -1 at the inner most radius. We also find a clear correlation of halo concentration with mass. The mass dependence of the concentration parameter cannot be expressed by a single power law, however a simple model based on the Press-Schechter theory proposed by Navarro et al. gives reasonable agreement with this dependence. The spin parameter does not show a correlation with the halo mass. The probability distribution functions for both concentration and spin are well fitted by the log-normal distribution for halos with the masses larger than ~10^8 Msun. The subhalo abundance depends on the halo mass. Galaxy-sized halos have 50% more subhalos than ~10^11 Msun halos have. This is snapshot 074 of the 1024³ resolution collection.
DOI: 10.25606/surf.578c6039-5261e01b
title: The Cosmogrid Simulation: Statistical Properties of Small Dark Matter Halos (1024-072)

description: We present the results of the "Cosmogrid" cosmological N-body simulation suites based on the concordance LCDM model. The Cosmogrid simulation was performed in a 30 Mpc box with 2048³ particles. The mass of each particle is 1.28x10^5 Msun, which is sufficient to resolve ultra-faint dwarfs. We found that the halo mass function shows good agreement with the Sheth & Tormen fitting function down to ~10^7 Msun. We have analyzed the spherically averaged density profiles of the three most massive halos which are of galaxy group size and contain at least 170 million particles. The slopes of these density profiles become shallower than -1 at the inner most radius. We also find a clear correlation of halo concentration with mass. The mass dependence of the concentration parameter cannot be expressed by a single power law, however a simple model based on the Press-Schechter theory proposed by Navarro et al. gives reasonable agreement with this dependence. The spin parameter does not show a correlation with the halo mass. The probability distribution functions for both concentration and spin are well fitted by the log-normal distribution for halos with the masses larger than ~10^8 Msun. The subhalo abundance depends on the halo mass. Galaxy-sized halos have 50% more subhalos than ~10^11 Msun halos have. This is snapshot 072 of the 1024³ resolution collection.
DOI: 10.25606/surf.578c6039-6e827cab
title: The Cosmogrid Simulation: Statistical Properties of Small Dark Matter Halos (1024-081)

description: We present the results of the "Cosmogrid" cosmological N-body simulation suites based on the concordance LCDM model. The Cosmogrid simulation was performed in a 30 Mpc box with 2048³ particles. The mass of each particle is 1.28x10^5 Msun, which is sufficient to resolve ultra-faint dwarfs. We found that the halo mass function shows good agreement with the Sheth & Tormen fitting function down to ~10^7 Msun. We have analyzed the spherically averaged density profiles of the three most massive halos which are of galaxy group size and contain at least 170 million particles. The slopes of these density profiles become shallower than -1 at the inner most radius. We also find a clear correlation of halo concentration with mass. The mass dependence of the concentration parameter cannot be expressed by a single power law, however a simple model based on the Press-Schechter theory proposed by Navarro et al. gives reasonable agreement with this dependence. The spin parameter does not show a correlation with the halo mass. The probability distribution functions for both concentration and spin are well fitted by the log-normal distribution for halos with the masses larger than ~10^8 Msun. The subhalo abundance depends on the halo mass. Galaxy-sized halos have 50% more subhalos than ~10^11 Msun halos have. This is snapshot 081 of the 1024³ resolution collection.
DOI: 10.25606/surf.578c6039-8fbece7f
title: The Cosmogrid Simulation: Statistical Properties of Small Dark Matter Halos (512-042)

description: We present the results of the "Cosmogrid" cosmological N-body simulation suites based on the concordance LCDM model. The Cosmogrid simulation was performed in a 30 Mpc box with 2048³ particles. The mass of each particle is 1.28x10^5 Msun, which is sufficient to resolve ultra-faint dwarfs. We found that the halo mass function shows good agreement with the Sheth & Tormen fitting function down to ~10^7 Msun. We have analyzed the spherically averaged density profiles of the three most massive halos which are of galaxy group size and contain at least 170 million particles. The slopes of these density profiles become shallower than -1 at the inner most radius. We also find a clear correlation of halo concentration with mass. The mass dependence of the concentration parameter cannot be expressed by a single power law, however a simple model based on the Press-Schechter theory proposed by Navarro et al. gives reasonable agreement with this dependence. The spin parameter does not show a correlation with the halo mass. The probability distribution functions for both concentration and spin are well fitted by the log-normal distribution for halos with the masses larger than ~10^8 Msun. The subhalo abundance depends on the halo mass. Galaxy-sized halos have 50% more subhalos than ~10^11 Msun halos have. This is snapshot 042 of the 512³ resolution collection.
DOI: 10.25606/surf.578c6039-e85269b8
title: The Cosmogrid Simulation: Statistical Properties of Small Dark Matter Halos (512-046)

description: We present the results of the "Cosmogrid" cosmological N-body simulation suites based on the concordance LCDM model. The Cosmogrid simulation was performed in a 30 Mpc box with 2048³ particles. The mass of each particle is 1.28x10^5 Msun, which is sufficient to resolve ultra-faint dwarfs. We found that the halo mass function shows good agreement with the Sheth & Tormen fitting function down to ~10^7 Msun. We have analyzed the spherically averaged density profiles of the three most massive halos which are of galaxy group size and contain at least 170 million particles. The slopes of these density profiles become shallower than -1 at the inner most radius. We also find a clear correlation of halo concentration with mass. The mass dependence of the concentration parameter cannot be expressed by a single power law, however a simple model based on the Press-Schechter theory proposed by Navarro et al. gives reasonable agreement with this dependence. The spin parameter does not show a correlation with the halo mass. The probability distribution functions for both concentration and spin are well fitted by the log-normal distribution for halos with the masses larger than ~10^8 Msun. The subhalo abundance depends on the halo mass. Galaxy-sized halos have 50% more subhalos than ~10^11 Msun halos have. This is snapshot 046 of the 512³ resolution collection.
DOI: 10.5258/soton/d0860
title: Raw data for light induced reversible DNA ligation of gold nanoparticle superlattices

description: Dataset supports: "Light-induced reversible DNA ligation of gold nanoparticle superlattices" published in ACS Nano.Creation of nanoparticle superlattices.
DOI: 10.5281/zenodo.2628238
title: Source data_NCOMMS-18-5191512A

description: Source data file for Figures 2 and 3 of NatureCommunication paper NCOMMS-18-5191512A.
DOI: 10.5281/zenodo.2628239
title: Source data_NCOMMS-18-5191512A

description: Source data file for Figures 2 and 3 of NatureCommunication paper NCOMMS-18-5191512A.
DOI: 10.5286/isis.e.rb1810544-2
title: In-Situ Studies of Alternative Mobile-Ions for High-Temperature Thermal Batteries

description: Whilst rechargeable batteries continue to take over the consumer electronics market, they are unsuitable to replace specific battery technologies, such as the thermal battery, which can be used as an emergency power supply in aircraft.   To date, existing thermal batteries use Li as the mobile ion.  However, our recent work has focussed on batteries which use alternative mobile ions (which offer advantages over Li) and good electrochemical performances have been obtained.  However, the evolution of the crystalline phases at the high operating temperature is unknown.  Therefore we propose to carry out a combined in-situ diffraction and battery discharge experiment using the St Andrews Conductivity rig.  This will contribute significantly to the thesis of a final year PhD student and will enable the structure-property relationships to be understood in these batteries.
DOI: 10.5286/isis.e.rb1910009
title: Improved lignin conversion via selective cleavage of interunit C-C bonds to maximise the monomer yield

description: We request 9 days on TOSCA to carry out inelastic neutron scattering (INS) studies of the adsorption, activation and reaction of polycyclic aromatic hydrocarbons (lignin models) over our designed multifunctional catalyst (5%Ru/NbOPO4) to produce monocyclic aromatics. 5%Ru/ZSM-5, 5%Ru/ZrPO4 and 5%Ru/TiPO4 catalysts will also be investigated to clarify the unique activity of Ru/NbOPO4: direct visualisation of the catalyst-substrate interactions is crucial to understand the molecular details on adsorption, the formation of intermediates and the activation of the stable interunit C-C bonds. In particular, we aim to reveal the scientific origin of the high activity of Ru/NbOPO4 on the cleavage of C-C bonds of lignin models, leading to improved lignin monomer production with significant potential market value.
DOI: 10.5286/isis.e.rb1910009-1
title: Improved lignin conversion via selective cleavage of interunit C-C bonds to maximise the monomer yield

description: We request 9 days on TOSCA to carry out inelastic neutron scattering (INS) studies of the adsorption, activation and reaction of polycyclic aromatic hydrocarbons (lignin models) over our designed multifunctional catalyst (5%Ru/NbOPO4) to produce monocyclic aromatics. 5%Ru/ZSM-5, 5%Ru/ZrPO4 and 5%Ru/TiPO4 catalysts will also be investigated to clarify the unique activity of Ru/NbOPO4: direct visualisation of the catalyst-substrate interactions is crucial to understand the molecular details on adsorption, the formation of intermediates and the activation of the stable interunit C-C bonds. In particular, we aim to reveal the scientific origin of the high activity of Ru/NbOPO4 on the cleavage of C-C bonds of lignin models, leading to improved lignin monomer production with significant potential market value.
DOI: 10.5286/isis.e.rb1910145
title: Uncovering the Structure-Luminesce Relationships for Mn Doped Zinc Phosphate Glass

description: Glass-based phosphors have applications that range from light-emitting diodes to lasers. The optical properties of these materials depend on the coordination environment of the dopant luminescence centres, which is expected to change significantly as the dopant concentration is increased. However, it is difficult to probe this coordination environment over the short and intermediate length scales that govern the luminescence efficiency. Here, we will use high-resolution neutron diffraction to make a systematic investigation of this issue for Mn doped zinc phosphate glass. In particular, the evolution in glass structure will be followed as Zn is replaced completely by Mn. The results will be combined with those obtained from other methods in order to link the composition dependent change in the luminescence to the change in coordination environment of Mn on multiple length scales.