31 Works

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...

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 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.

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...

Predicting hedgehog mortality risks on British roads using habitat suitability modelling

Patrick Wright, Frazer Coomber, Fiona Mathews, Sarah Perkins & Chloe Bellamy
Road vehicle collisions are likely to be an important contributory factor in the decline of the European hedgehog (Erinaceus europaeus) in Britain. Here, a collaborative roadkill dataset collected from multiple projects across Britain was used to assess when, where and why hedgehog roadkill are more likely to occur. Seasonal trends were assessed using a Generalized Additive Model (GAM). There were few casualties in winter — the hibernation season for hedgehogs — with a gradual increase...

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

Benjamin D W Allen, Deepak Mishra, 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...

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  • Cardiff University
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