cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17035/d.2018.0064964028
title: Research data from "The Influence of Support Materials on the Structural and Electronic Properties of Gold Nanoparticles – A DFT Study"

description: These data were produced in course of a dispersion corrected density functional theory (DFT-D) study investigating the effect of commonly used support materials (MgO, C, CeO2) on small gold particles with up to 19 atoms. The Excel file (.xlsx) contains the energies of the supported metal clusters (in eV), the energies of the isolated clusters (in eV), adsorption energies (in eV), cohesion energies (in eV), detachment energies (in eV), average cluster-surface distances (in Å), average gold-gold distances (in Å), and charge of the metal clusters (in e). These values were used to create the plots shown in the article. The mismatch_calculator.py Python 3 script was used to calculate the geometric mismatch between the cluster interface and support surface.
DOI: 10.17035/d.2018.0065259122
title: Twisting the arm: Structural Constraints in Bicyclic Expanded-Ring N-Heterocyclic Carbenes - data

description: A series of diaryl, mono-aryl/alkyl and dialkyl mono- and bicyclic expanded-ring N-heterocyclic carbenes (ER-NHCs) have been prepared and their complexation to Au(I) investigated through the structural analysis of fifteen Au(NHC)X and/or [Au(NHC)2]X complexes. The substituted diaryl 7-NHCs are the most sterically encumbered with large buried volume (%VB) values of 40-50% with the less flexible six-membered analogues having %VB values at least 5% smaller. Although the bicyclic systems containing fused 6- and 7-membered rings (6,7-NHCs) are constrained with relatively acute NCN bond angles, they have the largest %VB values of the dialkyl derivatives reported here, a feature related to the fixed conformation of the heterocyclic rings and the compressional effect of a pre-set methyl substituent. The data presented are text files containing details of the single-crystal X-ray diffraction collection and solution. They contain fractional coordinate data based on cartesian axes that can be read by specialist software (Ortep, Mercury etc) to generate views of the molecular structures.
DOI: 10.17035/d.2018.0065325466
title: Data for "Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5"

description: These data comprise the raw energies of bare zeolites, adsorbate molecules, and combined systems with adsorbates interacting with zeolites, as appropriate. All energies are derived using QM/MM approaches, with the QM energy evaluated using density functional theory (exchange-correlation functional given where appropriate) and including polarisation corrections. All units are in Hartree.
DOI: 10.17035/d.2018.0064126200
title: Electronic and surface energies supporting the article "Hydrogen adsorption for Transition Metal Carbides: A DFT Study"

description: The data describes the interaction between molecular hydrogen and the low-index surfaces of four transition metal carbides, specifically TiC, VC, ZrC and NbC.  The Excel file which constitutes the dataset reports the electronic energy of slab models of the aforementioned carbides as pristine and hydrogenated surfaces. The models are represent 2x2x3 supercells of the respective bulk materials but along the (001), (011) and (111) planes, the latter of which presenting both the carbon- and metal-terminated surface. Each of the 16 surfaces (4 carbides times 4 surfaces) is investigated after the interaction with 0, 2, 4, 8 and 16 hydrogen atoms. For each of these systems, the electronic energies of the individual slab models, the adsorption energies of the hydrogen per atom and the surface energies as a function of the chemical potential of H2 are reported.
DOI: 10.17035/d.2018.0056690949
title: Mixing thermodynamics and electronic structure of the Pt₁₋ₓNiₓ (0 ≤ x ≤ 1) bimetallic alloy

description: The Pt1−xNix solid solution has been investigated using density functional theory (DFT) calculations. Pt-based bimetallic alloys are currently used as alternative bifunctional electrode materials for the electro-catalytic oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) underpinning the technology required for regenerative fuel cells. The work involved studying the mixing thermodynamics and electronic structure of the solid solution with Pt and Ni as end members. The data described here are ASCII files containing the data for the configurational entropy and the mixing enthalpy as function of composition; the probability distribution of energies for the equilibrium composition at room temperature and for the fully disordered system; the density of states for the end members of the solid solution; as well as the electronic band structure along the atomic charges and magnetic moments for the two major configurations of the equilibrium composition. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).
DOI: 10.17035/d.2018.0054381131
title: Computational insights into the photovoltaic potential of zinc diphosphides - dataset

description: In order to study zinc diphosphides as possible photovoltaics, their electronic, magnetic and optic properties need to be assessed. Density functional theory (DFT) theoretical simulation datasets are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 5 data sheets which correspond to the structural, mechanic, electronic, bonding, and optic properties of ZnP2. One addition sheet contains the calculated values of the electronic dipole transition matrix between certain bands (dimensionless quantity), i.e. the valence and conduction band. Each sheet has a text header with descriptive data and contains multiple columns with data generated though various DFT calculations. "Structural properties" labeled data contains initial and calculated structural parameters (in units of Angstroms) for ZnP2. Data in the ''Mechanic propeties'' sheet contains calculated value of elastic constants (in units of kBar) and bulk modulus (GPa), data in the ''Electronic properties'' sheet enlists bader charges (in units of elem.charge), densities of states (in units of states/eV) and band gap energies (in units of electron-volts) versus a k-point path. "Bond analysis" data containts columns with the COHP data (in dimensionless units) versus energy (in units of eV) for each pair of atoms specifies in the preceding header.  Data in ''Optical properties'' comprises of multiple columns which give the real and imaginary dielectric function versus photon energy (in electron-volts) and the absorption coefficient (in units of cm-1) versus photon energy (in electron-volts). The last dataset, "Dipole transition matrix" contains probability elements from the electronic dipole transition matrix between the conduction and valence band (dimensionless units) for each system.
DOI: 10.17035/d.2018.0054961412
title: Deactivation of a single-site gold-on-carbon acetylene hydrochlorination catalyst: An X-ray absorption and inelastic neutron scattering study - data

description: Data comprises XAFS and Mass spectrometry measurements for various chemical species. Single-site Au species supported on carbon have been shown to be the active sites for acetylene hydrochlorination. The evolution of these single-site species has been monitored by Au L3 X-ray absorption spectroscopy (XAS). Alternating between a standard reaction mixture of HCl/C2H2 and the single reactants has provided insights into the reaction mechanism and catalyst deactivation processes. We demonstrate that oxidative addition of HCl across an Au(I) chloride species requires concerted addition with C2H2, in accordance with both the XAS measurements of Au oxidation state and the reaction kinetics being first order with respect to each reactant. Excess C2H2 changes the Au speciation and results in the formation of oligomeric acetylene species which were detected by inelastic neutron scattering. Catalyst deactivation at extended reaction times can be correlated with the formation of metallic Au particles. These Au(0) species generated during the sequential gas experiments, or after prolonged reaction times, results in the analysis of the normalized near-edge white line intensity becoming an unsuitable guide for identifying the active Au species, affecting the strong correlation between normalized white line height and VCM productivity usually observed in the active catalyst. Thus, a combination of scanning transmission electron microscopy and detailed modeling of whole XAS spectrum was required to distinguish active Au(I) and Au(III) species from the spectator Au(0) component.
DOI: 10.17035/d.2018.0054109030
title: Directed Aqueous-Phase Reforming of Glycerol Through Tailored Platinum Nanoparticles

description: The physicochemical properties of the catalysts were characterised in depth using a range of techniques, including XRD, MPAES, UV-vis spectroscopy, TEM, IR and XAFS. The dataset contains TEM micrographs, XRD, as well as Origin and Athena (XAFS) files relating to the catalyst characterisation. The catalytic performance data for the aforementioned aqueous-phase reforming reaction, including conversion profiles, yield, product distribution and first order kinetics, is also documented.
DOI: 10.17035/d.2018.0052762507
title: Adsorption of Oxygen on Low Miller index Surfaces of hcp Cobalt

description: As characteristics of the cobalt nanoparticles are directly connected to the properties and behaviour of the dominant surfaces, to model their oxidation each surface has to be examined separately. Data for seven low Miller index surfaces is stored in one .xlsx file. As surfaces are built from the hcp cobalt bulk, first data Sheet has lattice vectors, coordinates, and total free energy of the optimised hexagonal cell with two cobalt atoms, together with electronic (density of state) and mechanic (bulk modulus) properties. Lattice constant is given as a scaling factor for the accompanying matrix with lattice vectors, followed by the number of atoms and their coordinates (x,y,z). Structures of seven surfaces are given in the same format in the second data Sheet which also contains the most important surface properties - workfunction (eV) and magnetisation of each atom and the whole system (µB). In the third Sheet there are total free energy, magnetisation (µB), and vibrational frequencies (cm-1) of oxygen molecule in gas phase, later included in the oxidation process. Following seven Sheets contain energetic (total free energy) and electronic (Bader charges and magnetisation) changes for each of seven surfaces, starting from clean surface (N=0) to surface with a full coverage of oxygen. Adsorption sites (top, bridge, hollow) have been stated next to the number of oxygen atoms considered (N). All units have been given alongside the name of the physical property.
DOI: 10.17035/d.2018.0052063074
title: Data for publication "Hybrid-DFT Modelling of Lattice and Surface Vacancies in MnO"

description: These data comprise the raw energies of bulk MnO models, and MnO (100) surfaces, with and without defects and/or adsorbates as appropriate. All energies are derived using QM/MM approaches, with the QM energy evaluated using density functional theory (exchange-correlation functional given where appropriate) and including polarisation corrections. All units are in Hartree.
DOI: 10.17035/d.2018.0052094453
title: Non-specific chronic low back pain: differences in peak flexion spinal angles in subgroups during functional tasks

description: Information on the peak flexion angles for four functional tasks (box lift, box replace, bending to pick up a pen from the floor and returning from picking a penfrom the floor) across the three subclassified non-specipic low bcak pain subgroups (active extension pattern, flexion pattern and healthty controls) is presented.
DOI: 10.17035/d.2018.0050743125
title: Temperature Correction Using Degenerate Modes for Cylindrical Cavity Perturbation Measurements - dataset

description: A common method to correct for this is to use another resonant mode separate to the measurement mode which is not affected by the sample. Instead of using independent modes this paper describes a method to use split degenerate TMm10 modes. TMm10 consists of two modes with identical field patterns with a relative rotation between them and identical resonant frequencies. A strategically placed perturbation reduces the frequency of one of the TMm10 modes and affects the coupling of both modes by reconfiguring the fields. This can be used for temperature correction by placing a sample such that both modes are equally coupled. The lower frequency perturbed mode is used as a measurement mode. The higher mode is used as a reference for temperature correction as it is unaffected by the sample. This technique was verified by measuring the permittivity of pure water using an aluminium microwave cavity resonator at 3.98 GHz. The temperature was swept between 20 ºC and 60 ºC and the results verified against the literature.
DOI: 10.17035/d.2018.0050698286
title: Peer-to-peer energy sharing through a two-stage aggregated battery control in a community microgrid

description: This dataset is for the work carried out on analysis the benefit of peer to peer (P2P) energy sharing through a two-stage aggregated battery control. There is one Excel file, including the dataset for figures (8) to (13).  The first Sheet is for the battery charging and discharging profiles of the 3 customers in the 1st study case. It also include the grid-feed and grid supply power with P2G and P2P energy trading. This sheet of data corresponds to Figure 8.  The second Sheet is the explanation for Figure 9. Due to the fact that, power flow analysis and the network constraints were not considered in this work, the network data was not needed in this work. Therefore, no network data is provided in this dataset.  The 3rd Sheet is for the performance metrics of the network with different time scales of control cycles. A comparison between P2G and P2P energy trading is also included. This sheet of data corresponds to Figure 10.  The 4th Sheet is for the performance metrics of the network with varying numbers of customers participating in P2P energy sharing. These are the detailed data for the heat maps shown in Fig. 11.  The 5th Sheet is for the data of the P2P participation willingness with different compensating prices. This corresponds to Figure 12.  The 6th Sheet is for the comparison of the electricity bills of individual customers before and after P2P energy sharing. This corresponds to Figure 13.
DOI: 10.15468/dl.txmwyh
title: Occurrence Download

description: A dataset containing 5692 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Stenella longirostris (Gray, 1828)",
 "Geometry POLYGON((170 20, 170 50, 120 50, 120 20, 170 20))",
 "HasCoordinate is true"
 ]
}

 The dataset includes 5692 records from 9 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0019543-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.17035/d.2018.0049771917
title: Surface Oxidation of Troilite FeS

description: The dataset was generated during density functional theory and X-ray photoelectron spectroscopy studies of the prismatic surfaces of the troilite FeS catalyst in an oxidising environment. Iron sulfides are very reactive towards molecular oxygen, which is easily incorporated into their surfaces. In order for the catalytic mechanisms to be understood, it is crucial to achieve a detailed knowledge of the oxidised substrate available to the reactants. Data consist of 1) VASP CONTCAR files with the optimised coordinates of the clean (01-10) surface of troilite and incorporating one, two and three oxygen atoms; 2) Plain text files containing the Fe2p and S2p XPS spectra of Fe(1-x)S nanoparticles.
DOI: 10.17035/d.2018.0049851796
title: Influence of steam addition and elevated ambient conditions on NOx reduction in a staged premixed swirling NH3 /H2 flame

description: The dataset comprises numerical and experimental emissions data, and optical chemiluminesence .CSV datafiles:  The numerically modelled emissions data were obtained using CHEMKIN-PRO, labelled "Modelled Data"  The experimental emissions datafile is labelled "Experimental Data". The datasets are organised in terms of the designated pressure, (P), Water loading (WL), and Secondary air (SA) as described in the paper.  The .CSV image files represent Abel transformed chemiluminesence intensities, arranged into a pixel array as captured by the camera CCD. Each file is labelled with regard to Equivalnce Ratio (ER), and the secondary air mass flow rate (Xg.s-1 Sec air).
DOI: 10.17035/d.2018.0046822874
title: Simultaneous neutron powder diffraction and microwave dielectric studies of ammonia absorption in metal–organic framework systems

description: Ammonia absorption has been investigated in metal–organic frameworks (UiO-67, HKUST-1 and  CPO-27-Co) using custom-built apparatus that allows simultaneous neutron powder diffraction (NPD), microwave dielectric characterisation and out-gas mass spectroscopy of solid-state materials during ammonia adsorption. Deuterated ammonia was flowed through the sample and absorption monitored using mass flow meters and mass spectroscopy. Argon gas was then flowed through the ammoniated sample to cause ammonia desorption. Changes in structure found from NPD measurements were compared to changes in dielectric characteristics to differentiate physisorbed and metal-coordinated ammonia, as well as determine decomposition of sample materials. The results of these studies allow the identification of materials with useful ammonia storage properties and provides a new metric for the measurement of gas absorption within mesoporous solids.  The datasets here are linked to all of the key graphs in the paper. These are in two main sections, namely (1) microwave data, taken from resonant cavity measurements; (2) neutron diffraction data, taken simultaneously with the microwave data.
DOI: 10.17035/d.2018.0045513133
title: Raw data for "DFT-Computed Trends in the Properties of Bimetallic Precious-Metal Nanoparticles With Core@shell Segregation"

description: The data include the total energy obtained when performing the geometry optimisations, and the subsequent energies derived from these results. Also reported are the electronic energies for the lowest unoccupied molecular orbital, the singly occupied moelcular orbital and the highest occupied molecular orbital, and also the centre of mass of each specific angular momenta in the calculations; the relative charge in for each geometric sub-region of the nanoparticles; and the geometric strain for the core and shell atoms. All results are presented as a function of nanoparticle structure and composition.
DOI: 10.17035/d.2018.0045008721
title: Defined covalent assembly of protein molecules on graphene using a genetically encoded photochemical reaction handle

description: We have created modified protein variants by introducing a non-canonical amino acid p-azido-L-phenylalanine (azF) into a defined positions for photochemically-induced covalent attachment to graphene. Attachment of GFP, TEM and cyt b 562 proteins was verified through a combination of atomic force and scanning tunnelling microscopy, resistance measurements, Raman data and fluorescence measurements. This method can in principle be extended to any protein which can be engineered in this way without adversely affecting its structural stability.  Data files used in this publication include  AFM and STM files  Raman data (used for figure 11 and in the supporting information)  Confocal microscopy data files (used for figure 5 fluorescence images).
DOI: 10.17035/d.2017.0043151204
title: Copper oxide for potential photovoltaic application - density functional theory simulation datasets

description: In order to study copper oxide materials as possible photovoltaics, their electronic, magnetic, and optic properties need to be assessed. Density functional theory (DFT) theoretical simulation datasets are available in the .ods format (can be viewed either by MS Office or Libre Office) comprising 3 data sheets which correspond to the mechanic, electronic, and optic properties of Cu2O, Cu4O3, and CuO. One addition sheet contains the calculated values of the electronic dipole transition matrix between certain bands (dimensionless quantity), i.e. the valence and conduction band. Each sheet has a text header with descriptive data and contains multiple columns with data generated though various DFT calculations. Data in the ''Mechanic propeties'' sheet contains calculated value of elastic constants (in units of kBar), data in the ''Electronic properties'' sheet enlists band gap energies (in units of electron-volts) versus a k-point path, while data in the ''Optic properties'' comprises of multiple columns which give the real and imaginary dielectric function versus photon energy (in electron-volts) and the absorption coefficient (in units of cm-1) versus photon energy (in electron-volts).
DOI: 10.17035/d.2017.0043204405
title: Mechanochemical Electrophilic Fluorination of Liquid Beta-Ketoesters

description: Analysis of an improved substrate scope for the mechanochemical electrophilic fluorination of dicarbonyls is reported. The applicable substrates have now been broadened to include liquid b-ketoesters. Key to this capability is the inclusion of a grinding auxiliary (NaCl) to improve mass transfer and prevent pasting or gumming of the reaction mixture. Notably, the use of a small amount of acetonitrile is ciritical to increasing the rate of reaction, ensuring complete consumption of starting materials during the short reaction times as well as improving the selectivity for the monofluorinated product in the mill.  The data here contains a selection of 1H, 13C, 19F NMR data, as well as IR, MS and any relevant chromatography information. Some files may be processed in advance and deposited and some may require access to typical processing tools for data of this type.
DOI: 10.17035/d.2017.0043106638
title: A quantitative approach to predicting rate constants for aqueous racemization allows pointless stereoselective syntheses to be avoided

description: This dataset contains 1H NMR data for arylglycine derivatives in phosphate buffers. This data was recorded as a function of time for samples kept at a constant temperature.
DOI: 10.17035/d.2017.0043126286
title: Development and application of measurement techniques for evaluating localised magnetic properties in electrical steel

description: This paper reports the development of a measurement probe which couples local flux density measurements obtained using the needle probe method with the local magnetising field attained via a Hall effect sensor. This determines the variation in magnetic properties including power loss and permeability at increasing distances from the punched edge of 2.4% and 3.2% Si non-oriented electrical steel sample. Improvements in the characterisation of the magnetic properties of electrical steels would aid in optimising the efficiency in the design of electric machines.