cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17035/d.2021.0125587613
title: Spectral inclusion and pollution for a class of dissipative perturbations - data

description: Dissipative barriers are a class of perturbations for differential operators, that can be utilised to help numerically compute eigenvalues. This dataset is comprised of numerical computations of the eigenvalues of three example of differential operators perturbed by dissipative barriers The datasets are numpy array (Python programming language) saved as pickle files and can be opened using the pickle package (see https://docs.python.org/3/library/pickle.html).
DOI: 10.17035/d.2021.0125677664
title: Chatty Dataset

description: A 6th generation Apple iPad was selected as the "Chatty device" for the experiment. Using this "Chatty device" a dataset was created while performing common product use activities, such as: walking, sitting, standing with the device, dropping, picking up the device, placing the device stationary on a surface and a vibrating surface. The data was collected from the following four in-built sensors. 1. Acceleration: 3-axes acceleration data - Refer to Acceleration X, Acceleration Y, Acceleration Z in the csv file. 2. Orientation: Azimuth, Pitch, and Roll - Refer to Orientation X, Orientation Y, Orientation Z in the csv file 3. Angular Velocity: 3-axes gyroscopes for rotational motion - Refer to Angular Velocity X, Angular Velocity Y, Angular Velocity Z 4.Magnetic Field: 3-axes magnetic field - Refer Magnetic Field X, Magnetic Field Y, Magnetic Field Z in the csv file 5. Activity- product use activities, such as: walking, sitting, standing with the device, dropping, picking up the device, placing the device stationary on a surface and a vibrating surface.
DOI: 10.17035/d.2020.0123834141
title: Lift-off Dielectric Resonator Calibration, Measurement and Simulation Data

description: Lift-Off Dielectric Resonators (LODRs) are a novel variation of the common open-ended dielectric resonator measurement setup where the dielectric position is manipulated. They comprise of a conducting cavity shield, and a dielectric puck. They are used to make measurements of microwave surface resistance of conducting end plates through measurement of the resonant frequency (f0) and unloaded Q-factor (Q0) by substituting these values into a characteristic equation. The characteristic equation is found by first determining geometric and energy filling factors for the geometry and then finding the associated conductor and dielectric loss factors through non-linear least squares curve fitting to measurement data of Q0 and f0 over a range of dielectric positions using an end plate made from the same material as the cavity shield. Data is available in .xslx extension (Microsoft Excel) files for (3) simulated and (1) manufactured LODR fixtures. Within each set there are geometric and energy-filling factors and the necessary measurements of resonant frequency and unloaded Q-factor to perform calibration. The three simulated datasets make measurements of surface resistance for different measurement positions and sample conductivities to examine the probable effect on measurement accuracy. The manufactured LODR dataset makes measurements of surface resistance for 316L and ALSi10Mg surfaces manufactured both traditionally and by powder-bed fusion (PBF).
DOI: 10.17035/d.2020.0124287467
title: A Detailed Study of Tidal Turbine Power Production and Dynamic Loading Under Grid Generated Turbulence and Turbine Wake Operation - data

description: The data set contains experimental data collected during towing tank testing of horizontal axis tidal turbine. The 1/20th scale tidal turbine was tested at the IFREMER recirculating flume facility in Boulogne sur mer, France. The data sets included relate to testing under both speed and torque control under grid generated turbilence and tidal turbine wake conditions. The data sets include measurements taken from instrumentation measuring turbine loading as well as readings taken of generator/motor parameters. Furthermore, the data sets include readings of a series of Laser Doppler Velocimeter measurements of the flow velocity around the device. The data is presented as a .mat workspace. The work space consists of a structure named 'Data'. The data is presented as a .mat workspace. The work space consists of a structure named 'Data'. WIthin the structure there are fields for load measurements [Data.RotorData], load measurement instrument zero readings [Data.ZeroData], generator/motor readings [Data.MotorData] and for numerous non-dimensional parameters TSR, CP etc. NOTE: Cp1 and Cq2 refer to power and torque coefficients caclulated using rotor data, where as Cp2 and Cq2 refer to the same non-dimensional coeffcients which were calculated using motor data. Each field has numerous entries which correspond to differing operating rotational velocities.
DOI: 10.17035/d.2020.0122176413
title: Iron-Nickel-Sulfide Characterisation and Catalytic Testing Data

description: Catalytic data describing the production of formate from the hydrogenation of CO2 using iron-sulfide, iron-nickel-sulphide and nickel-sulfide catalysts prepared with different heat treatments under a range of reaction conditions. Catalyst characterisation of these materials include XRD analysis, giving an understanding of the violarite phase and crystallinity. XPS analysis gains understanding of the iron, nickel and sulphur species, and how sulphide and oxide species change under thermal oxidation. XAS analysis employed is vital to gain more of an understanding of the short range order of Fe-S/Ni-S and Fe-O/Ni-O species within the samples. Computational details are used to rationalise different catalytic activity trends, thermal and kinetic profiles for the reaction of CO2 and H2O. The relationship between Ni-Fe synergism and surface oxidation is investigated.
DOI: 10.17035/d.2020.0122278013
title: QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y: data

description: The dataset presented is associated with a computational investigation of how a crucial intermediate, dimethyl ether (DME), interacts with different zeolite catalysts (H-ZSM-5, H-Y), in order to gain insight into the initial stages in the MTH process. We use QM/MM computational simulations to model the conversion of methanol to DME in H-ZSM-5, which is a well characterised and important reaction intermediate. The dataset herein contains: a) the absolute energy, enthalpy and free energy of adsorbates and sorbent species used to determine relative energy changes b) the energy of (de)protonated species as used to determine acidty/basicity c) the energy of reactants, products and intermediates for the transition state calculations.
DOI: 10.15468/dl.kqtv28
title: Occurrence Download

description: A dataset containing 50909 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Sebastes ruberrimus (Cramer, 1895)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 50909 records from 40 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0019540-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.17035/d.2020.0121356877
title: The mechanism and role of hydrogen in the functionalisation of carboxylic acid-protected cobalt nanoparticles - data

description: High magnetic saturation of cobalt nanoparticles has attracted significant interest towards their implementation as heat-generating agents in hyperthermia treatments. Still, considerable challenges exist in adapting these metallic particles into pragmatic, functional biomaterials. Carboxylic acid coatings have been shown as an attractive functionalisation option owing to their respectable stability and biocompatibility, however, only limited information is available on the molecular mechanism leading to their formation on cobalt nanoparticles. First principles-based theoretical methods are utilised to identify critical factors affecting the mechanism and uncover stages of the functionalisation process. Data on the 10.00 ps ab initio molecular dynamics simulation of the functionalisation of 57-atom cobalt nanoparticle with 14 valeric acid molecules as well as on the subsequent generation of gasous hydrogen studied by density functional theory and ab initio metadynamics calculations is collected in one .xlsx file. Functionalisation_mechanism Sheet contains obtained energy (potential energy in Hartree, eV, and kJ/mol) and structural (radius of gyration in angstrom and final optimised geometry in the xyz format in angstrom) parameters after 10.00 ps ab initio molecular dynamics simulation. Optimised structures of one and two acetic acid molecules adsorption on the 13- and 57-atom cobalt nanoparticles in the POSCAR format with accompanying system energies in eV for various states of the formation and desorption of molecular hydrogen are listed in Sheet Fate_of_hydrogen_Acetic_Acid. Each of the states is revisited for the case of single and pair ethanethiol molecule adsorption, and the same type of structural and energetical information can be found in Sheet Fate_of_hydrogen_Ethanethiol. In the final Sheet Fate_of_hydrogen_metadynamics, obtained free energy landscape is presented as a table of calculated Gibbs free energy spanned over the collective variable (H-H distance in angstrom). Alongside the free energy, progression of the collective variable with simulation time is also provided, together with the geometry of the detachment of generated hydrogen molecule observed at the timestamp of 0.90 ps and final structure of the system at the end of the 5.00 ps simulation time, both in the xyz format. All units have been given alongside the name of the physical property. Data has been generated through density functional theory, ab initio molecular dynamics and metadynamics calculations as implemented in VASP and cp2k codes, and therefore all information contained in the data set is in the form as provided by the softwares' output files.
DOI: 10.17035/d.2020.0121362103
title: The Impact of Turbulence and Turbine Operating Condition on the Wakes of Tidal Turbines - data

description: The data set contains experimental data collected during re-circulating flume testing of a horizontal axis tidal turbine. The 1/20th scale tidal turbine was tested at the IFREMER recirculating flume facility in Boulogne Sur Mer, France. The data sets currently included are sets of Laser Doppler Velocimeter measurements of the flume characteristics and tidal turbine wake characteristics - currently data is available for tests undertaken at a low turbulence level and with turbulence generation grid with 'small' grid spacing. The data is presented as a .txt files which are located to folders detailing the position of the measurments. Each .txt file contains the following headings: "Row#" "AT [ms]" "TT [us]" "LDA1 [m/s]" "AT{2} [ms]" "TT{2} [us]" "LDA2{2} [m/s]" which refer to the folowing quantities: LDA1 - Flow vleocity in the primary direction in m/s LDA2 - Flow at right angles to primary direction in m/s AT - Arrival Time - time the measurement was taken starting from zero at the start of the test and in miliseconds. {2} - quantities associated with LDA2 TT - Transit Time - time the reflective or seeding particle is in the measurement volume in microseconds. {2} - quantities associated with LDA2 Each LDA file has a header with deteails of the time and LDA position, for example: DXEX v5 Untitled 08:46:57 7;5000.00 mm;-100.00 mm;0.00 mm traverse1 Only the position line (7;5000.00 mm;-100.00 mm;0.00 mm) is of any importance - this has the format x - position mm; y-position mm; z-postion mm. x is aligned with turbine axis or stream-wise direction; y is aligned with the cross stream direction with the centre of the flume at the origin; z is the vertical position with the 0 at the mid depth and the negative deirection towards the fluid surface.
DOI: 10.17035/d.2020.0120788070
title: BBC Radio adaptations data set 1985 to 2009

description: The BBC Radio adaptations data set 1985 to 2009 is a catalogue of all the dramatic adaptations broadcast on national BBC radio stations between 1/1/1985 and 31/12/2009. It was created as part of a collaborative PhD project which was originally designed by Professor Kate Griffiths and which brought together the AHRC, the BBC and Cardiff University. Its aim is to provide vital information for students of media, radio, adaptation and the BBC, offering a detailed list of works adapted in these years. For reasons of accessibility, the dataset is presented as an Excel spreadsheet but has been formatted to allow it to be exported into Access, thereby creating a searchable database. Every adaptation is listed alongside the following information: a date of first transmission; the radio station the programme first went out on; the name of the programme; the name of the source material; the author of the source material; the language of the original source material; the date of publication or first performance; the country of birth of the author; the name of the adaptor (who is sometimes also the translator), the producer and director of the adaptation; and, lastly, the medium of the original source material. There is also a field given for notes, where further information is included to add crucial pieces of information which could not be included in the main group of fields.
DOI: 10.17035/d.2020.0120255913
title: Measuring robust functional connectivity from resting-state MEG using amplitude and entropy correlation across frequency-bands and temporal scale: AEC and MRVE correlation connectivity matrices - data

description: Data are provided in two Matlab cell arrays. 'AECmatrices' contains AEC connectivity matrices for 10 frequency bands and 'MRVEmatrices' contains MRVE correlation matrices for 25 scale frequencies. For each frequency band and scale frequency, a 183x90x90 matrix is provided. This corresponds to one 90x90 connectivity matrix per participant (n=183). Each connectivity matrix contains the Z scores indicating the connectivity between the 90 regions of the AAL atlas, obtained by correlation of amplitude envelopes (AEC) or multiscale rank-vector entropy timecourses (MRVE correlation). The diagonal elements are set to NaN as these elements would correspond to the connectivity between each region and itself.
DOI: 10.17035/d.2020.0119220581
title: CO2 and H2O Coadsorption and Reaction on the Low-Index Surfaces of Tantalum Nitride: A First-Principles DFT-D3 Investigation - data

description: A comprehensive mechanistic insight into the photocatalytic reduction of CO2 by H2O is indispensable for the development of highly efficient and robust photocatalysts for artificial photosynthesis. This work presents first-principles mechanistic insights into the adsorption and activation of CO2 in the absence and presence of H2O on the (001), (010), and (110) surfaces of tantalum nitride (Ta3N5), a photocatalysts of significant technological interest. The stability of the different Ta3N surfaces is shown to dictate the strength of adsorption and the extent of activation of CO2 and H2O species, which bind strongest to the least stable Ta3N5(001) surface and weakest to the most stable Ta3N5(110) surface. The adsorption of the CO2 on the Ta3N5(001), (010), and (110) surfaces is demonstrated to be characterized by charge transfer from surface species to the CO2 molecule, resulting in its activation (i.e., forming negatively charged bent CO2−δ species, with elongated C–O bonds confirmed via vibrational frequency analyses). Compared to direct CO2 dissociation, H2O dissociates spontaneously on the Ta3N5 surfaces, providing the necessary hydrogen source for CO2 reduction reactions. The coadsorption reactions of CO2 and H2O are demonstrated to exhibit the strongest attractive interactions on the (010) surface, giving rise to proton transfer to the CO2 molecule, which causes its spontaneous dissociation to form CO and 2OH− species. These results demonstrate that Ta3N5, a narrow bandgap photocatalyst able to absorb visible light, can efficiently activate the CO2 molecule and photocatalytically reduce it with water to produce value-added fuels. The data underpinning the research are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 6 datasheets, which gives information about the bulk structure of Ta3N5; structures of the (001), (010) & (110) surface; CO2 and H2O adsorption structures adsorption on (001), (010), and (110) surfaces of tantalum nitride (Ta3N5). Data for the optimized structures are available in CONTCAR format of the VASP simulation program. The CONTCAR files consist of lattice parameters and atomic positions and can be viewed either by MS Office or WordPad and displayed using VESTA software.
DOI: 10.17035/d.2020.0117701577
title: Electronic structure and interface energetics of CuBi2O4 photoelectrodes - data

description: In this study, the electronic structure of CuBi2O4 has been studied by a combination of hard X-ray photoemission, resonant photoemission and X-ray absorption spectroscopies, and compared with density functional theory (DFT) calculations. The photoemission study indicates that there is a strong Bi 6s-O 2p hybrid electronic state at 2.3 eV below the Fermi level, whereas the valence band maximum (VBM) has a predominant Cu 3d – O 2p hybrid character. XAS at the O K-edge supported by DFT calculations provides a good description of the conduction band, indicating that the conduction band minimum (CBM) is composed of unoccupied Cu 3d-O 2p states. The combined experimental and theoretical results suggest that the low charge carrier mobility for CuBi2O4 derives from an intrinsic charge localization at the VBM. Also, the low-energy visible light absorption in CuBi2O4 may result from a direct but forbidden Cu d–d electronic transition, leading to a low absorption coefficient. Additionally, the ionization potential (IP) of CuBi2O4 is higher than that of the related binary oxide CuO or that of NiO, which is commonly used as hole transport/extraction layer in photoelectrodes. This work provides solid electronic basis for topical materials science approaches to increase the charge transport and improve the photoelectrochemical properties of CuBi2O4-based photoelectrodes. Data comprise: Valence band photoemission spectra of CuBi2O4 taken using photon energies near the Cu L3. Cu L3 X-ray absorption spectrum of CuBi2O4 indicating the selected photon energies for the resonant photoemission experiment. Valence band photoemission of CuBi2O4 near the Fermi level showing the spectral intensity difference between on-resonance (at hν = 933.1 eV) and off-resonance (at hν = 929.8 eV) spectra. Experimental VB photoemission spectra of CuBi2O4 measured with 1486 eV (Al Kα1), 4068 eV, and 8133 eV ionizing photon energy. Photoionization cross section dependence on the ionizing photon energy for valence orbitals in CuBi2O4. Calculated VB photoemission spectra of CuBi2O4 at 8133 eV ionizing photon energy. O K-edge XAS of CuBi2O4 along with that of CuO for comparison. Empty PDOS from DFT calculations for CuBi2O4; the O K-edge XAS is included in the same scale for comparison. (C) UV−vis absorption spectrum of CuBi2O4. Measured and calculated electron affinity (CBM) and ionization potential (VBM) of CuBi2O4, CuO, and NiO with respect to the vacuum level. Chopped-light linear sweep voltammetry scans for CuBi2O4 (black) and NiO/CuBi2O4 (red) photoelectrodes. Chopped-light linear sweep voltammetry scans for CuO (black) and NiO/CuO (red) photoelectrodes. PEC measurements were done in 0.2 M K2SO4 + 0.1M phosphate buffer solution (pH 6.8) with 0.3% w/w H2O2.
DOI: 10.15468/dl.b4tfmr
title: Occurrence Download

description: A dataset containing 128303 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is Asia",
 "Country is China",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Fungi"
 ]
}

 The dataset includes 128303 records from 340 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0019522-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.17035/d.2020.0116559060
title: Simulation data from 'The direct synthesis of hydrogen peroxide over Au and Pd nanoparticles: A DFT study'

description: Au and Pd nanoparticles are known to be active catalysts for the transformation of hydrogen and oxygen directly to hydrogen peroxide. This study considered the role of water in this aqueous chemistry and presented a series of calculations to show that protonation of adsorbed oxygen by water is a likely reaction pathway for the observed chemistry. The role of hydrogen is then to reduce the oxidised Au/Pd particles to the metal state to allow a catalytic cycle. The repositry contains the structures of optimised nanoparticles and the various steps in the proposed reaction mechanism.
DOI: 10.17035/d.2020.0116627510
title: Investigations of the structural, optoelectronic and band alignment properties of Cu2ZnSnS4 prepared by hot-injection method towards low-cost photovoltaic applications - data

description: Cu2ZnSnS4 is a promising, versatile and inexpensive quaternary semiconductor with suitable optoelectronic properties for solar energy conversion. In this work, we report the synthesis of CZTS nanocrystals (NCs) using low-cost homemade hot-injection method. Oleylamine was used as both the binder and stabilizer for the CZTS NCs during the growth process. Detailed investigation of the influence of sulphur concentration and reaction temperature on the structural, stoichiometric, morphological, and optoelectronic attributes of CZTS NCs was carried out. The XRD, Raman, and TEM measurements confirm the formation of phase-pure tetragonal kesterite CZTS NCs. The synthesized CZTS NCs exhibit particle sizes in the range of 15 to 30 nm and display strong optical absorption in the visible region. The nearly optimal chemical composition of the CZTS NCs was confirmed by energy dispersive X-ray spectroscopy. UV–Visible spectroscopy and electrochemical measurements predicts the band gap of the CZTS NCs in the range of 1.3-1.6 eV, which is very close to the optimum values for the fabrication of single junction solar cells. The estimated conduction band offset (CBO) and valence band offset (VBO) of the CZTS-3M/CdS heterostructure are predicted as 0.11 and 0.98 eV, respectively, whereas for CZTS-225ºC/CdS heterostructure, CBO and VBO are 0.10 and 1.0 eV, respectively. The small conduction band offset measured at the CZTS/CdS interface are encouraging characteristics for the carrier transport and the deeper understating of band alignment and interface properties provides a hopeful approach for designing higher efficiency and more efficient carrier separation in CZTS solar cells. Data underpinning the research are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 10 datasheets named after the figure numbers in the published manuscript in the Journal of Alloys and Compounds. These include X-ray diffraction pattern; Raman spectra; Absorption spectra; Refractive index; Real dielectric constant; and Cyclic voltammograms of CZTS powder synthesized at different molar concentrations (1 M to 5 M) and different reaction temperatures (200 °C – 300 °C).