300 Works

Delivery of type 1 diabetes antigen-specific immunotherapy using microneedles

Farah Arikat, Stephanie J Hanna, Singh Ravinder K, Luciano Vilela, Florence S Wong, Colin M Dayan, Sion A Coulman & James C Birchall
The mass of PI coated on micrneedles (MNs) and the intradermal deposition of PI from PI-coated MNs into mouse skin were quantified by HPLC. The HPLC peaks relating to PI were integrated at a retention time of approximately 4.4 minutes. The chromatograms and peak areas are presented in .pdf files for each experiment. The peak areas have also been transferred and are presented in .xls files. Standards were analysed for each experiment and the concentration...

Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: A DFT study

Matthew Quesne, Alberto Roldan, Nora H De Leeuw & C Richard A Catlow
The catalytic activity of transition metal carbide towards the reduction of CO2 is very dependent on both the parent metal and the facet chosen, therefore, to model such activity each surface has to be examined separately. Data for four low Miller index surfaces of TiC, VC, NbC & ZrC is stored in one .xlsx file. The first four sheets give total and relative SCF energies (eV) for CO2 activation by the four low index surfaces...

Mapping the Surface Phase Diagram of GaAs(001) using Droplet Epitaxy - data

Juan Pereiro, Kennet Hannikainen, David E Jesson, Yuran R Niu & Daniel Gomez

Interface chemistry between 4-aminothiophenol (4ATP) molecule and Zn3P2 surfaces - dataset

Nelson Y Dzade

Liquid phase hydrogenation of CO2 to formate using palladium and ruthenium nanoparticles supported on molybdenum carbide: data

Claire E Mitchell, Umberto Terranova, Ihfaf Alshibane, David J Morgan, Thomas E Davies, Qian He, Justin S J Hargreaves, Meenakshisundaram Sankar & Nora H De Leeuw

Shedding new light on the integrity of gold nanoparticle-fluorophore conjugates for cell biology with four-wave-mixing microscopy - dataset

Naya Giannakopoulou, Joseph B Williams, Paul R Moody, Edward J Sayers, Johannes P Magnusson, Iestyn Pope, Lukas Payne, Cameron Alexander, Arwyn T Jones, Wolfgang W Langbein, Peter D Watson & Paola Borri

Modulation of the Gloeobacter violaceus ion channel by fentanyl: a molecular dynamics study - data

Christopher Faulkner, David F Plant & Nora H De Leeuw
The data available here supports the publication "Modulation of the Gloeobacter violaceus ion channel by fentanyl: a molecular dynamics study". The data provided here contains Amber topology and coordinate files used for the fentanyl simulations. Parameter, coordinate, mol2 and frcmod files are provided for the fentanyl ligand. The amber production input file is provided which shows the simulation parameters used. The python scripts used to calculate the number of pore water molecules has been included....

Tuning the band gap of copper I oxide via transition metal doping for improved photovoltaic applications - dataset

Aleksandar Živković, Alberto Roldan & Nora H De Leeuw

Molecular behaviour of phenol in zeolite Beta catalysts as a function of acid site presence: a quasielastic neutron scattering and molecular dynamics simulation study - data

Carlos Hernandez-Tamargo, Alexander O'Malley & Nora H De Leeuw
Density functional theory calculations and classical molecular dynamics simulations to study the mobility of phenol in purely siliceous and acidic zeolite Beta. The data contains: the DFT-optimized coordinates of phenol in acidic zeolite Beta (text files) mean-square displacement averaged over 6 ns of MD simulations at the temperatures 393, 418 and 443 K (text files) diffusion coefficients of translation and rotation at the temperatures 393, 418 and 443 K, and the respective activation energies of...

Structure-property-reactivity studies on dithiaphospholes - data

Rebecca Melen & Darren Ould
The reaction of either toluene-3,4-dithiol or benzene dithiol with phosphorus(III) trihalides generate the corresponding benzo-fused 1,3,2-dithiaphospholes, RC6H3S2PX (R = Me (1), R = H (2); X = Cl, Br, I). The P-chloro-dithiaphospholes undergo: (a) halogen abstraction reactions with Lewis acids forming phosphenium cations; (b) substitution with LiHMDS base and; (c) reduction chemistry with sodium metal to generate the P-P -bonded dimer, (RC6H3S2P)2. Reduction catalysis of aldehydes with pinacolborane using dithiaphospholes is compared with their dioxaphosphole...

Surface phase metastability during Langmuir evaporation: dataset

Kennet Hannikainen, Daniel Gomez, Juan Pereiro, Yuran R Niu & David E Jesson
We have directly imaged the spontaneous formation of metastable surface phase domains on GaAs(001) during Langmuir evaporation. Eventually, these metastable phases transform to the thermodynamically stable parent phase, producing a dynamic phase coexistence with a temperature dependent, time-averaged coverage. Monte Carlo simulations are used to identify the key kinetic processes and investigate the interplay between phase metastability and evolving surface morphology. This is used to explain the measured temperature dependence of the time-averaged coverage. Data...

Interaction of H2O with the platinum Pt (001), (011) and (111) surfaces: a density functional theory study with long-range dispersion corrections - data

Marietjie J Ungerer, David Santos-Carballal, Abdelaziz Cadi-Essadek, Cornelia G C E Van Sittert & Nora H De Leeuw
Density functional theory (DFT) calculations were used with long-range dispersion corrections to study the interaction of H2O with Pt (001), (011), and (111) surfaces. Platinum is a noble metal that is widely used for the electro-catalytic production of H2, which surface reactivity towards H2O is not yet fully understood. The work involved studying the surface energies of the mayor Pt surfaces, adsorption energy for H2O on the surfaces, the thermodynamic effect of H2O on Pt...

Manganese-catalyzed electrochemical deconstructive chlorination of cycloalkanols via alkoxy radicals: dataset

Benjamin D W Allen, Hareram Mishra D, Alex C Seastram, Tom McBride, Thomas Wirth, Duncan L Browne & Louis C Morrill
A manganese-catalyzed electrochemical deconstructive chlorination of cycloalkanols has been developed. This electrochemical method provides access to alkoxy radicals from alcohols and exhibits a broad substrate scope, with various cyclopropanols and cyclobutanols converted into synthetically useful β- and γ-chlorinated ketones (40 examples). Furthermore, the combination of recirculating flow electrochemistry and continuous inline purification was employed to access products on a gram scale. Analysis of reaction products from this methodology resulted in the following data: 1H, 19F...

Combined Density Functional Theory and Molecular Dynamics Study of Sm0.75A0.25Co1-xMnxO2.88 (A=Ca, Sr; x=0.125, 0.25) Cathode Material for Next Generation Solid Oxide Fuel Cell: data

Emilia Olsson, Jonathon Cottom, Xavier Aparicio-Anglès & Nora H De Leeuw
Sm0.75A0.25MnxCo1-xO2.88 (A = Ca, or Sr, x=0.125, or 0.25) is investigated as a potential new cathode material to substitute the traditional lanthanum–strontium manganate for intermediate temperature SOFCs. Using a combination of density functional theory calculations and molecular dynamics simulations, the electronic structure, electronic and ionic conductivity were evaluated. The data described here are the ASCII files containing the Bader charges, magnetic moments, partial density of states, electronic conductivity at different temperatures, mean square displacement that...

Tuning of catalytic sites in Pt/TiO2 catalysts for chemoselective hydrogenation of 3-nitrostyrene

Margherita MacIno, Alexandra J Barnes, Sultan M Althahban, Ruiyang Qu, Emma K Gibson, Simon J Freakley, Nikolaos Dimitratos, Christopher J Kiely, Xiang Gao, Andrew M Beale, Donald Bethell, Qian He, Meenakshisundaram Sankar & Graham J Hutchings
The dataset contains the raw data of XPS, STEM, XAS, GC and CO DRIFT analysis of the Pt/TiO2 catalysts prepared by impregnation, heat treated at 450°C, tested for a selective hydrogenation reaction and characterised by various techniques.

Expert perceptions of public engagement with Carbon Capture and Storage

Dimitrios Xenias & Lorraine E Whitmarsh
Carbon capture and storage (CCS) is widely seen as a key technology for mitigating climate change. This research comprises a dataset formed of two parts, which stem from mixed-methods research (comprising expert interviews and an online survey) to elucidate CCS experts' perceptions and rationales, and expose CCS expert views of public engagement. The first part of the dataset presents the results of qualitative analysis of qualitative interviews (N=13) from experts who are active in the...

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  • Cardiff University
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