cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17035/d.2023.0277245763
title: Experimental dataset for: Monitoring of the initial stages of diamond growth on aluminium nitride using in-situ spectroscopic ellipsometry

description: This experimental dataset contains in-situ and ex-situ sample characterisation data of diamond films grown by microwave plasma-enhanced chemical vapour deposition (MPECVD) on aluminium nitride (AlN). Data includes: -In-situ SE spectra of diamond films during growth. -Ex-situ spectroscopic ellipsometry (SE) spectra of an AlN film prior to diamond growth. -Ex-situ spectroscopic ellipsometry (SE) spectra of diamond films. -Ex-situ Atomic force microscopy images of diamond films. -Ex-situ Raman spectra of diamond films.
DOI: 10.23729/1fe24b6f-5bbe-4f8a-b012-dd6507435e94
title: Gotland + Ösmo Church paintings

description: Research data belonging to Janika Aho & Vilma Mättö
DOI: 10.17035/d.2022.0164770624
title: Long-lived, near-IR emission from Cr(III) under ambient conditions - data

description: Cyclic voltammetry data is presented in Origin. X-axis = volts (against ferrocene redox couple); y-axis = Current density. Luminescence (emission) data is presented in Origin. X-axis = time; y-axis = emission intensity (arbitrary units). Excitation wavelengths for all datasets are listed in the main text. UV-vis (absorption) data is presented in Origin. X-axis = wavelength; y-axis = extinction coefficient. EPR data and simulations are presented in Origin. X-axis = magnetic field; y-axis = intensity (arbitrary units) All data sets in Origin have column headers with descriptive comments.
DOI: 10.17035/d.2021.0136335474
title: Simultaneous microscopic imaging of thickness and refractive index of thin layers by heterodyne interferometric reﬂectometry (HiRef) - data

description: This dataset contains 1)Simulated HiRef signals as function of film refractive index, thickness, and objective numerical aperture 2)Measured HiRef and qDIC data on PVA films and lipid bilayers 3)Analysed thickness and refractive index of the layers 4)Simulated effect of noise on the retrieved thickness and refractive index
DOI: 10.17035/d.2021.0137564437
title: Combined electrochemical and DFT investigations of iron selenide: a mechanically bendable solid-state symmetric supercapacitor - data

description: Enhancing energy storing capability with the aid of unique nanostructured morphologies is beneﬁcial for the development of the energy-storing capability of supercapacitors. However, the developing earth-abundant and low-cost transition metal selenides (TMSs) with enhanced charge transfer capabilities and good stability is still a challenge. Herein, state-of-the-art iron selenide with a nanoﬂake surface architecture, synthesized with the aid of a simple, industry-scalable and ionic layer controlled chemical approach, namely the successive ionic layer adsorption and reaction (SILAR) method, is presented. The iron selenide electrode yields a capacitance of 671.7 F g-1 at a 2 mV s-1 scan rate and 434.6 F g-1 at 2 mA cm-2 current density through cyclic voltammetry (CV) and galvanostatic charge-discharge (GCD) studies, respectively, with 91.9% cyclic retention after 4000 cycles. The developed bendable solid-state supercapacitor reveals a remarkable power density of 5.1 kW kg-1 with outstanding deformation tolerance, including its use in a practical demo to run a small fan, demonstrating its capability for advanced energy storage applications. A complementary ﬁrst-principles density functional theory (DFT) approach was used in combination with the experimental supercapacitive performance to achieve an understanding of the electronic structure. The data underpinning the research are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 10 datasheets, which are named after the figure numbers. The experimental XRD, XPS, Electrochemical charge-discharge curves, galvanostatic charge-discharge (GCD) profiles are provided. Data for the optimized structures are available in CONTCAR format of the VASP simulation program. The optimised structure of the bulk and clean surfaces are provided as VASP CONTCAR files, which can be viewed either by MS Office or WordPad and displayed using VESTA software. The projected density of states and quantum capacitance data is also given and can be plotted with any plotting software.
DOI: 10.17035/d.2020.0114040390
title: Characteristics of K2Ca2(SO4)3:Eu TLD nanophosphor for its applications in electron and gamma rays dosimetry - data

description: In the present report, nanorods (~25 nm × 200 nm) of K2Ca2(SO4)3:Eu phosphor (powder) were synthesized by chemical coprecipitation method followed by annealing at 700 °C. Dimensions of nanorods were confirmed by TEM and XRD. The material (pellets) was irradiated by 60Co gamma-rays for various doses over the range of 0.1 Gy–100 kGy and also by 6 MeV electrons at different fluences varying from 2.5 × 1011 e/cm2 to 5 × 1013 e/cm2 at room temperature. Thermoluminescence (TL) and photoluminescence (PL) of the gamma and electron irradiated phosphors were also studied. TL glow curve apparently exhibited a peak at around 152 °C with a small hump around 258 °C. The exact number of peaks in a glow curve were determined by thermal cleaning method and glow curves were further deconvoluted by CGCD method to determine trapping parameters. PL emission spectrum consisted of a single emission band at 388 nm (Eu2+ emission) on excitation by 320 nm. The intensity of this peak increased with the electron fluence up to 5 × 1012 e/cm2 and decreases thereafter. The TL response is linear in the dose range from 0.1 Gy to 1 kGy of gamma radiation and electron fluence range from 2.5 × 1011 e/cm2 to 2.5 × 1012 e/cm2 . The electronic structures of the pristine and Eu doped K2Ca2(SO4)3 materials were analyzed by means of first-principles density functional theory (DFT) calculations. The dosimetric characteristics suggest that the K2Ca2(SO4)3:Eu nanophosphor can be useful for its application in radiation dosimetry, especially, for measurement of high-doses of gamma and electrons. The data underpinning the results are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 12 datasheets named after the Figure numbers in the published manuscript in the Journal of Optical Materials. The data comprises of XRD, thermoluminescence (TL) and optically stimulated luminescence (OSL) response data. All data can be plotted using any plotting software, e.g., xmgrace, excel or other plotting software of choice.
DOI: 10.15468/dl.ud652b
title: Occurrence Download

description: A dataset containing 14 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Erechtites hieraciifolius Walp."
 ]
}

 The dataset includes 14 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0043845-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.17035/d.2020.0102985077
title: ZnO/CuSCN Nano-Heterostructure as a Highly Efficient Field Emitter: a Combined Experimental and Theoretical Investigation - dataset

description: ZnO-based heterojunctions are also attractive for field emission (FE) applications, where electrons are extracted from the surface of a metal/semiconductor by an electrostatic ﬁeld through quantum mechanical tunneling. In this study, we report a simple and yet very effective low-temperature method for fabricating the ZnO/CuSCN nano heterostructures for field emission applications. By decorating the porous ZnO nanosheets with CuSCN nanocoins, significant improvements in field emission characteristics were observed (ultra-low turn-on field of 0.7 V/µm for an emission current density 10 µA/cm2). Our results were corroborated through first-principles DFT analyses, which predict lower work functions for the ZnO/CuSCN heterostructure compared to the isolated ZnO and CuSCN as the primary origin for improved field emission. These findings demonstrate that the rational design of nanoscale heterostructures can be used as an effective strategy to drastically enhance the field emission characteristics, such as the turn-on and threshold electric fields and emission current density. The experimental and Density functional theory (DFT) theoretical simulation datasets are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 10 datasheets named by their contents. The experimental data comprises of X-ray diffraction pattern of ZnO, CuSCN and ZnO/CuSCN heterostructure films; Raman spectra of ZnO, CuSCN and ZnO/CuSCN heterostructure films; the field emission current versus applied field (J-E) characteristic, the Fowler-Nordheim (F-N) data, and the emission current versus time (I-t) data. Data for the DFT optimized structures for the bulk ZnO and CuSCN and the ZnO/CuSCN heterostructure available in the CONTCAR format of the VASP simulation program. The CONTCAR files consist of lattice parameter and atomic positions and can be viewed either by MS Office or WordPad. The density of states (DOS) data are in 2 columns: the first column is the Energy (eV) and the second column is the intensity of the DOS (arb. units). The electrostatic potential data for the naked ZnO and CuSCN surfaces and that of the and ZnO/CuSCN heterostructure are provided. All data can be plotted using any plotting software, e.g., xmgrace, excel.
DOI: 10.17035/d.2019.0085116020
title: Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1-xMn2O4 spinel (0.000 &lt; x &lt; 0.375) - data

description: The ethylene carbonate (EC) adsorption on the spinel LiMn2O4 {001}, {011} and {111} surfaces has been studied using density functional theory (DFT) calculations. Spinel LiMn2O4 is a promising cathode material that has a 3D structure that allows the reversible Li+ diffusion during charge/discharge processes. This work involves studying the charge transfers from the major LiMn2O4 surfaces to the EC molecule and the effect of EC adsorption on the particle morphologies. The data described here are ASCII files containing the vibrational modes, charge transfers, particle morphologies of the adsorbed surfaces before and after adsorption. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).
DOI: 10.17035/d.2019.0082395337
title: Dynamic malware analysis kernel and user-level calls - dataset

description: This dataset consists of all the API calls gathered for the paper titled "Getting to the root of the problem: A detailed comparison of kernel and user level data for dynamic malware analysis". The Cuckoo data provided is the standard data the Cuckoo returns after each analysis, the main element used from the data returned was the API stats in report.json. The kernel data is global system call data (all system calls made by all processes running on the system at the time). For each analysis a text file is created for every system call monitored. Everytime that call is used, a line is appended to the text file mentioning the time the call was made amongst a few other details (depending on the call).
DOI: 10.17035/d.2019.0081500252
title: Substitutional doping with Ag of the zinc oxide ZnO(10-10) surfaces - data

description: The substitutional doping with Ag of the two non-polar terminations of the zinc oxide ZnO(10-10) surface has been investigated using density functional theory (DFT) calculations. Wurtzite ZnO is one of the major components for chemical sensors used to discriminate and detect volatile organic compounds (VOCs) in hazardous environments. The novel surface functionalisation approach followed here included using both transition metal dopant atoms and noble bimetallic alloy nanoparticles to reduce the detection limit of VOCs. The data described here are the ASCII files containing the atomic charges, displacements and spin moments of the Ag-doped ZnO(10-10) surfaces. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).
DOI: 10.17035/d.2018.0065547679
title: Comparison between torsional spring constants of rectangular and V-shaped AFM cantilevers - dataset

description: This is the data set for a study on the comparison between torsional spring constants of rectangular and V-shaped AFM cantilevers. It comprises a number of related data sub-sets as follows: 1) Displacement and force data recorded experimentally for three different V-shaped cantilever models loaded with a normal force. These data were used to plot the graph shown in Figure 8 in the manuscript. 2) Displacement data simulated using Finite Elements (FE) models of pyramidal and prismatic tips attached to a rectangular cantilever and loaded with a lateral force. 3) Displacement and force data recorded experimentally for three different V-shaped cantilever models and the equivalent three rectangular cantilevers models. In all experiments, the cantilevers were loaded with a lateral force. These data were used to plot the three graphs shown in Figure 11 in the manuscript. 4) Three Finite Element (FE) models of rectangular cantilevers when loaded with a normal force. These models were prepared in accordance with the procedure described in section 3.2 in the manuscript. The theoretical values of the normal spring constant obtained with these FE models are presented in table 2 in the manuscript. 5) Finite Element models of two sets of equivalent rectangular and V-shaped cantilevers (i.e. four models in total) when loaded with a lateral force. These models were prepared in accordance with the dimensions of the experimental samples, which are given in the manuscript.
DOI: 10.17035/d.2018.0061359778
title: Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space

description: Dimeric calpains constitute a promising therapeutic target for many diseases such as cardiovascular, neurodegenerative and ischaemic disease. The discovery of selective calpain inhibitors, however, has been extremely challenging. Previously, allosteric inhibitors of calpains, such as PD150606, which included a specific α-mercaptoacrylic acid sub-structure, were reported to bind to the penta-EF hand calcium binding domain, PEF(S) of calpain. Although these are selective to calpains over other cysteine proteases, their mode of action has remained elusive due to their ability to inhibit the active site domain with and without the presence of PEF(S), with similar potency. These findings have led to the question of whether the inhibitory response can be attributed to an allosteric mode of action or alternatively to inhibition at the active site. In order to address this problem, we studied a structure-based virtual screening protocol as a novel approach for the discovery of PEF(S) binders that populate a novel chemical space. We have identified compound 1, Vidupiprant, which is shown to bind to the PEF(S) domain by the TNS displacement method, and it exhibited specificity in its allosteric mode of inhibition. Compound 1 inhibited the full-length calpain-1 complex with a higher potency (IC50 = 7.5 μM) than the selective, cell-permeable non-peptide calpain inhibitor, PD150606 (IC50 = 19.3 μM), where the latter also inhibited the active site domain in the absence of PEF(S) (IC50 = 17.8 μM). Hence the method has identified known compounds with a novel allosteric mechanism for the inhibition of calpain-1. We show for the first time that the inhibition of enzyme activity can be attributed to an allosteric mode of action, which may offer improved selectivity and a reduced side-effects profile.  This dataset includes:  IC50 measurements for computationally designed compounds on calpain-1 using a fluorgenic substrate as an indicator of enzyme activity.   IC50 measurements for computationally designed compounds on the active site of calpain-1 using a fluorgenic substrate as an indicator of enzyme activity.   Fluorescence displacement assay results to indicate whether compounds bind to an allosteric site by displacement of a fluorescent probe from the protein to the aqueous environment.
DOI: 10.17035/d.2018.0046980331
title: Resonant-state expansion of three-dimensional open optical systems: Light scattering

description: The data contains calculated reflection and scattering cross-section coefficients, as well as related accuracies.
DOI: 10.17035/d.2018.0048663064
title: Hydrogen production from formic acid decomposition in liquid phase using functionalised Pd/CNFs

description: A series of Pd nanoparticles supported on carbon nanofibers (CNFs) via sol-immobilisation and impregnation techniques has been studied. Different heating treatment to the CNFs prior metal deposition has been investigated. Thorough characterisation has been carried out by means of XRD, XPS, SEM-EDX, TEM, 3D tomography, Raman and BET. The catalysts have been evaluated for the catalytic decomposition of formic acid (HCOOH). The influence of preparation method was investigated.  The dataset provided contains information not already exposed in the main paper which brought us to the paper conclusions.  This dataset is composed of excel files with the numerical data of the performance. In each section of the excel file, there is a row with the conditions of the experiment, i.e. temperature, stirring rate, concentration of formic acid, mass of catalyst used and concentration of external standard. Below this informative row, the actual reaction dataset can be found. This is, a column with the time (h) when the sample was collected, two columns with the HPLC areas of formic acid and external standard, the concentration of formic acid (M) remaining in solution calculated from the HPLC areas, the actual conversion (%), TOF (h-1) and TON in subsequent columns. This way, every batch of reactions (effect of temperature, effect of formic acid concentration, stirring rate, etc) has been plotted in a separate graph as it has been displayed in the article.
DOI: 10.17035/d.2018.0045386608
title: Water utility decision support ontology, rules and validation data

description: The dataset involves a comprehensive ontology and rule base, developed with industry experts and instantiated from GIS, sensor, and EPANET data for a Welsh pilot. The ontology and rule base underpin a test web service, developed as part of a research project, to provide discoverability, context and meaning for the sensor readings stored in a scalable database. The goal of the service was to aid in decision making and an interface displays sensor data and fault inference notifications, leveraging the complementary nature of serving coherent lower and higher-order knowledge. The underpinning rules are also provided as well as validation data.
DOI: 10.17035/d.2017.0043078392
title: 3D laser vibrometry point data and 3D Local interaction simulation approach data of a aluminium stiffened panel with and without disbonds

description: Lamb waves were induced in two 1.25m x 1.25m stiffened aluminium panels; one with a disbond, one without a disbond. Three excitation frequencies of 100kHz, 250kHz and 300kHz were used and measured using a Polytec 3D scanning laser vibrometer (PSV-500-M) at a sample rate of 2.56MHz. 5 excitation sites were used along the length of the midpoint between the edge of the panel and the stiffener which reduced the effects of edge reflections interacting with the stiffener and the first wave packet. The excitation was induced using a PANCOM Pico-Z transducer and excited using a MISTRAS Group Ltd micro-DISP system. 825 measurement points were measured at points across the face of the panel which had the stiffener attached. Retro reflective glass spheres were attached to the face of the panel to improve the back scatter of laser light, hence improving the received signal. The measured signals were averaged over 200 measurements at each point to improve the signal-to-noise ratio. The measured data is velocity data given in mm/s and accessed through Polytec PSV software. This can be exported in the software to .txt or universal files for further manipulation. Both in-plane and out-of-plane data was recorded.  A representative model was also created using the Local Interaction Simulation Approach (LISA). Commercially available cuLISA3D software which interfaced with MATLAB 2012b. Only the inner section of the panels were modelled to reduce computational overheads. The model was created using the physical properties of aluminium using a global cube edge length of 0.5mm. The adhesive layer was omitted for simplicity in this model. The disbond was modelled by creating a reduction in stiffness which produce comparative results to the experiments. All excitation sites were modelled as point nodes, both in-plane and out-of-plane data was recorded.
DOI: 10.15468/dl.r3ga83
title: Occurrence Download

description: A dataset containing 8 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Festuca rubra x Lolium perenne"
 ]
}

 The dataset includes 8 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0043846-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.17035/d.2016.0030873695
title: Anomalous large oscillation of effective g-factor in an InSb QW 2DEG

description: Longitudinal resistance of an InSb 2DEG hall bar as a function of magnetic field (up to 8T) at 12mK. Data comprises two columns, magnetic field (T), and longitudinal resistance (ohms). This is provided for three samples (three separate files) with differing carrier concentrations (column data headed by carrier density in each file).
DOI: 10.34740/kaggle/dsv/10254111
title: World Stock Prices ( Daily Updating )
DOI: 10.17035/d.2016.0008385063
title: Micro Electrical Discharge Machining simulation study

description: Micro Electrical Discharge Machining (micro-EDM) is a micro-manufacturing process that involves the removal of material on a workpiece electrode through electrical discharges, using a tool electrode. In the micro EDM experiments performed a cylindrical tool electrode with a nominal diameter of 300µm was produced by wire-EDM dressing. This tool was measured before and after the machining experiment with the help of a micro-tomographer of a resolution of 1µm. The dataset given here is the resulting three-dimensional meshes.
DOI: 10.17035/d.2015.100124
title: CFD modelling of a tidal stream turbine subjected to profiled flow and surface gravity waves
DOI: 10.17035/d.2016.0012064868
title: Exact mode volume and Purcell factor of open optical systems

description: The data contains calculated mode volumes and purcell factors for different geometries. These include a dielectric sphere, a gold sphere, and a dielectric cylinder. Both the exact values and the ones determined using a approximate normalization are shown.
DOI: 10.17035/d.2017.0031380721
title: Strain Compensated Triple Barrier Resonant Tunnelling Structures for THz Applications

description: Current Density-Voltage characteristics simulations have been performed for a series of triple barrier resonant tunnelling structures in the InGaAs/AlAs material system using a non-equilibrium Green's function solver, WinGreen. Data files for the current density-voltage characteristics are supplied in .txt format, with each file appropriately named & headers included for each of the two columns within the file. Data used to create the figures included in the related publication were extracted from the current density-voltage characteristics and included in appropriately named files, where appropriate headers are also included. There are 27 data files with simulated results in total, with 22 files of supplementary and extracted data also supplied.