cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17035/d.2022.0176862059
title: Dataset for Bane or Boon: Measuring the effect of evasive malware on system call classifiers

description: This dataset contains all the log files produced by the Kernel Driver that we wrote and Cuckoo. The only file we used in the Cuckoo logs was report_replace.json. This is a summarised version of the traditional report.json file provided by Cuckoo. The Kernel Driver produces one log file for each system call hooked. It writes a newline to the file (with some data) each time that call is made. The name.txt file within the Kernel data contains the name of the malicious/benign process that was run and it's process ID.
DOI: 10.17035/d.2022.0164147661
title: AuCo nanoparticles: ordering, magnetisation, and morphology trends predicted by DFT - data

description: Magnetism achieved at the nano-level has been successfully employed in many diverse applications ranging from catalysis, over magnetic data storage, to recently discovered novel biomedical MRI and hyperthermia approaches. In this quest, nanoparticles combining highly magnetic cobalt and inert gold offer many application-specific advantages, such as strong magnetic anisotropy, where the relationship between the nanoparticle morphology and its magnetic properties plays a crucial role. It is therefore important to establish connection between the size, shape, and atomic arrangement of metallic species, and the resulting magnetic performance. The morphology-induced changes in magnetisation of AuCo nanoparticles have been predicted by density functional theory (DFT) calculations for sizes between 0.5 and 2.0 nm in diameter in three shapes (icosahedron, decahedron, cuboctahedron) and distinct chemical orderings (core-shell, L10 ordered, disordered). Data is collected in one .xslx file and it includes structural, magnetic, and electronic properties of modelled nanoparticles. The first sheet contains optimised geometries for core-shell AuCo nanoparticles of varying shapes and sizes, atom-resolved spin magnetic moments, orbital magnetic moments for both easy and hard magnetisation axis, and total energies of the system when relaxed under the influence of differently aligned magnetic fields given in the lattice plane vectors (e.g. 001 and 100 for icosahedron). The second sheet contains the same information for L10 ordered AuCo nanoparticles, whereas atom-resolved charges of all atomic arrangements are given in the third sheet. Structural information is given in the form of a universal scaling factor followed by lattice vectors (in Angstrom), constituent elements, number of atoms, and atomic coordinates directly related to the sizes of cell vectors. Charges are listed for each atom as multiples of the elementary charge unit (|e|). Atom-decomposed magnetic moments in Bohr magnetons (μB) as obtained through the DFT calculations were separated in spin and orbital moments for each of the s, p, and d electron shells. Finally, magnetic anisotropy was calculated as a difference between the energies of two distinct magnetisation directions through non-collinear spin-polarised DFT calculations, and obtained energies in eV for each of the magnetisation axes are given for all of the studied systems. All untis have been listed alongside the name of the physical property. Data has been generated through density functional theory calculations as implemented in Vienna Ab Initio Simulation Package (VASP), and is hence given in the data set in the form as provided by the software's input and output files.
DOI: 10.17035/d.2022.0164412918
title: A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure of a new polymorph of L-tyrosine: data

description: The crystal structure of a new polymorph of L-tyrosine (denoted the β polymorph), prepared by crystallization from the gas phase following vacuum sublimation, was studied. Structure determination was carried out by combined analysis of three-dimensional electron diffraction (3D-ED) data and powder X-ray diffraction (XRD) data. Specifically, 3D-ED data were required for reliable unit cell determination and space group assignment, with structure solution carried out independently from both 3D-ED data and powder XRD data using the direct-space strategy for structure solution implemented using a genetic algorithm. Structure refinement was carried out both from powder XRD data using the Rietveld profile refinement technique and from 3D-ED data. The final refined structure was validated both by periodic DFT-D calculations, which confirm that the structure corresponds to an energy minimum on the energy landscape, and by the fact that the values of isotropic 13C NMR chemical shifts calculated for the crystal structure using DFT-D methodology are in good agreement with the experimental high-resolution solid-state 13C NMR spectrum. Data presented are from 3D-ED, powder XRD and solid-state NMR. The 3D-ED data is a .hkl file consisting of values of h, k, l and integrated intensity. The PXRD data files consist of values of 2θ (°) and intensity. The NMR file consists of a header giving the spectral range and a list of intensities.
DOI: 10.17035/d.2022.0164873309
title: Dataset for Pascoe et al. (2022) "Impact of material properties in determining quaternary ammonium compound adsorption and wipe product efficacy against biofilms" 

description: The attached datasets are to accompany the publication titled "Impact of material properties in determining quaternary ammonium compound adsorption and wipe product efficacy against biofilms", published in the Journal of Hospital Infection in 2022 (https://doi.org/10.1016/j.jhin.2022.03.013). The dataset consists of a summary excel spreadsheet of the data gathered across 2020 and 2021, as well as .txt files containing the results of the BET surface analysis. Each tab of the spreadsheet is labelled with the location where the data is used in the publication.
DOI: 10.17035/d.2022.0164034480
title: Data for: A computational study of direct CO2 hydrogenation to methanol on Pd surfaces

description: The dataset presented is associated with a computational investigation of the hydrogenation of CO2 over Pd metal surfaces, in order to gain insight for heterogeneous catalytic applications. We use density functional theory computational simulations to obtain chemical properties that are subsequently analysed. The dataset herein contains: computed energetics, with which free energies can be computed.
DOI: 10.17035/d.2022.0162515110
title: Catalytic Reduction of Carbon Dioxide on the (001), (011), and (111) Surfaces of TiC and ZrC: A Computational Study - data

description: The catalytic activity and product selectivity 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 processes each surface has to be examined separately. Data for three low Miller index surfaces of TiC, & ZrC is stored in one .xlsx file. The first two sheets give total and relative SCF energies (eV) for CO2 conversion to: CO, formate and surface adsorbed carboxyl, ontop of low index facets of TiC and ZrC respectively. The final sheet shows the same data for the additional reduction steps to: formic acid, formaldehyde and methane. Data has been generated through the density functional theory as implemented in the VASP code, and therefore all information is in the form as provided by the software.
DOI: 10.17035/d.2022.0163133139
title: Enhanced light collection from a gallium nitride color center using a near index-matched solid immersion lens - data

description: These data are from a study involving the enhanced photon collection and imaging of a solid-state room temperature quantum light source using a near refractive index matched hemispherical solid immersion lens. We use power dependent photon counting measurements to deterministically enhance the number of photons extracted from the semi-polar Gallium Nitride host from a pre-selected quantum light source. The dataset includes 13 .CSV files with the raw data for each figure in the manuscript. The filename of the files points towards each labelled subplot in each figure. fig1_c.csv - 2D array of intensity data for the confocal scan map in Fig1.(c). The X and Y axis are in stored in the first column and row respectively. fig1_d.csv - Intensity vs polarisation. fig1_e.csv - Intenstiy vs wavelength including the fit data presented in the plot. fig1_f.csv - g^(2) data vs time. fig2_a.csv - 2D array in the same format as fig1_c.csv. fig2_b.csv - Intensity vs Y position. fig2_c.csv - Intensity vs X position. fig2_d.csv - 2D array in the same format as fig1_c.csv. fig2_e.csv - Intensity vs Y position. fig2_f.csv - Intensity vs X position. fig3_a.csv - Collection efficiency vs numerical aperture analytical data. fig3_b.csv - Simulated collection efficiency vs Azimuthal angle. fig3_c.csv - Measured intensity vs excitation power.
DOI: 10.17035/d.2022.0163135795
title: Stability map, emissions, spectrum and ESR data for a wide range of CH4/NH3/H2 ternary blends

description: Set of data was obtained for various CH4/NH3/H2 blends using an industrial scale swirl burner with a swirl no, Sg = 1.05. Instability data in terms of flashback, lean blow off and rich blow off are provided in the 1st sheet, titled 'Stability Maps Data'. Exhaust emissions was measured by a bespoke state-of-art Quantum Cascade Analyser (CT5100) for some selected blends with an equivalence ratio of 1.2. This emissions data is provided in the 2nd sheet, titled 'Emissions Data'. A Blue-wave StellerNet CMOS spectrometer was used to measure the radicals emitted from the previously mentioned ternary blends. This spectrum data is provided in the third sheet, titled, 'Spectrum_Data'. Extinction strain rates (ESR) were analysed for strained premixed laminar flames using the INSFLA code. These ESR data from the simulation is provided in the fourth sheet, titled, 'ESR_Data'.
DOI: 10.17035/d.2022.0162081903
title: Mass spectrometry data of recombinant UBE2L3 protein and its variants

description: Here we used mass spectrometry (Waters Synapt G2-Si) to assess the production of recombinant UBE2L3 protein and its variants, as well as reaction of a protein species with a small-molecule conjugate. The originally exported mass spectrometry data (before and after deconvolution) are available here.
DOI: 10.15468/dl.6548gd
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Pelamys orientalis Temminck & Schlegel, 1844",
 "Geometry POLYGON((170 20, 170 50, 120 50, 120 20, 170 20))",
 "HasCoordinate is true"
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}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0019541-241126133413365/datasets/export for details.
DOI: 10.17035/d.2022.0153725100
title: Low-energy electron microscopy intensity-voltage data – factorization, sparse sampling, and classification: data

description: Low-energy electron microscopy (LEEM) taken as intensity-voltage (I-V) curves provides hyperspectral images of surfaces, which can be used to identify the surface type, but are difficult to analyze. Here, we demonstrate the use of an algorithm for factorizing the data into spectra and concentrations of characteristic components (FSC3) for identifying distinct physical surface phases. Importantly, FSC3 is an unsupervised and fast algorithm. As example data we use experiments on the growth of praseodymium oxide or ruthenium oxide on ruthenium single crystal substrates, both featuring a complex distribution of coexisting surface components, varying in both chemical composition and crystallographic structure. With the factorization result a sparse sampling method is demonstrated, reducing the measurement time by 1-2 orders of magnitude, relevant for dynamic surface studies. The FSC3 concentrations are providing the features for a support vector machine (SVM) based supervised classification of the types. Here, specific surface regions which have been identified structurally, via their diffraction pattern, as well as chemically by complementary spectro-microscopic techniques, are used as training sets. A reliable classification is demonstrated on both exemplary LEEM I-V datasets. Research results are published at https://arxiv.org/abs/2203.12353 The data available represents the concentration maps obtained by the FSC3 in tiff format, together with the associated spectra as ascii. Similarly the results of the classification algorithm are available as tiff images, while the average concentration and spectra calculated over the training and testing regions are given as ascii data. The raw data are also given as tiff images, which can be used to test the FSC3 and classification algorithms (available at https://langsrv.astro.cf.ac.uk/HIA/HIA.html, and https://github.com/masiaf-cf/leem-svm-classify, respectively).
DOI: 10.17035/d.2022.0152098705
title: Metallocene catalysts for the ring-opening co-polymerisation of epoxides and cyclic anhydrides - data

description: The ring-opening co-polymerization (ROCOP) of epoxides and cyclic anhydrides is a versatile route to polyester materials. The vast number of monomers that are readily available means that an effectively limitless number of unique polymeric substances can be prepared using a common synthetic route, thereby paving the way to polymers that are more recyclable and could be used in applications that currently lie within the remit of polyolefins alone. Metallocene complexes [Cp2MCl2] (M = Ti, Zr, Hf, Cp = η5-C5H5) are known to be excellent pre-catalysts for olefin polymerization and yet have not been reported for ROCOP, despite their supreme pedigree in the polymerization realm. Herein, we report the first application of [Cp2MCl2] as catalysts for the ROCOP of epoxides and anhydrides and show that they are effective catalysts for this reaction. The catalytic performances are good with standard epoxides such as cyclohexene oxide but are excellent with more challenging sterically demanding limonene oxide, and therefore represents a highly effective catalyst system for the preparation of bio-derived recyclable polymers. The dataset contains NMR data (Bruker), DFT input and output files (Gaussian 09), and chromatographic data (GPC traces, Excel) which together form chracterising data relating to the polymers, catalyst performance, and mechanistic analyses.
DOI: 10.17035/d.2022.0153128458
title: First-principles DFT Insights into the Stabilization of Zinc Diphosphide (ZnP2) Nanocrystal via Surface Functionalisation by 4-Aminothiophenol for Photovoltaic Applications - data

description: Zinc phosphides (ZnP2) are emerging as promising absorber materials for photovoltaic applications owing to the abundancy and non-toxicity of the constituent elements and recent investigation has shown optimal electronic band gap and good absorptivity for a monoclinic ZnP2 crystal. A comprehensive comparison between the surface structure, composition, stabilities, morphology, and electronic properties of bare and organically functionalised low Miller index surfaces of monoclinic ZnP2 can hence provide an important insight in the emergent protection strategies against the water adsorption reoccuring upon the exposure to the humid environment. 4-aminothiophenol has shown potential in protecting the inroganic surfaces against water oxidation and it provides multiple binding possibilities due to two different functional groups, SH and NH2. ZnP2 surface and 4-aminothiophenol adsorption descriptors obtained by means of density functional theory (DFT) calculations are collected in one .xlsx file. As surfaces are built from the bulk, first data Sheet has lattice vectors, coordinates, and total free energy of the optimised monoclinic cell with bulk ZnP2. Lattice constant is given as a scaling factor for the accompanying lattice vectors, followed by the number of atoms and their coordinates. Next Sheet contains the same information on geometry and free energy of the DFT optimised seven low Miller index surfaces of monoclinic ZnP2. Mechanistic insights into the fundamental aspects of organic functionalisation by 4-aminothiophenol, including the adsorption geometries and energetics are given in the separate Sheets for each of the seven surfaces investigated (001, 010, 011, 100, 101, 110, and 111). In the remaining two Sheets, the elctronic information, namely workfunction and Bader charges, have been collected for both bare and protected low Miller index ZnP2 surfaces. 4-aminothiophenol binding modes (SH-vertical, NH-vertical, or horizontal) have been stated alongside the structural, energetic, and electronic information of every system. All data has been generated through the DFT calculations as implemented in the VASP code, and therefore all the information is in the form as provided by the software.
DOI: 10.17035/d.2021.0143930703
title: Circular dichroism data of wild-type and acetylated E. coli HUβ homodimers

description: Here we assessed the effect of site-specific lysine acetylation on the thermal stability of E. coli HUβ homodimers by circular dichroism. The original circular dichroism data are available here.
DOI: 10.17035/d.2021.0142543654
title: Insights from Density Functional Theory Calculations into the Effects of the Adsorption and Dissociation of Water on the Surface Properties of Zinc Diphosphide (ZnP2) Nanocrystals - data

description: Zinc phosphide (ZnP2) is an emerging absorber material for photovoltaic applications owing to its abundancy and non-toxic nature. A comprehensive comparison between the surface structure, composition, stabilities, morphology, and electronic properties of bare and hydrated/hydroxylated low Miller index surfaces can provide an important insight in the emergent structural and electronic properties upon the exposure of ZnP2 to humid environment. Surface and adsorption descriptors obtained by means of density functional theory (DFT) calculations are collected in one .xlsx file. As surfaces are built from the bulk, first data Sheet has lattice vectors, coordinates, and total free energy of the optimised monoclinic cell with bulk ZnP2. Lattice constant is given as a scaling factor for the accompanying lattice vectors, followed by the number of atoms and their coordinates. Next Sheet contain the same information on geometry and free energy of the DFT optimised seven low Miller index surfaces of monoclinic ZnP2. Mechanistic insights into the fundamental aspects of water adsorption and dissociation, including the adsorption geometries, energetics, and workfunctions are given in the three separate Sheets. Adsorption positions and number of water molecules adsorbed have been stated alongside the structural, energetic, and electronic information of every system. All data has been generated through the DFT calculations as implemented in the VASP code, and therefore all the information is in the form as provided by the software.
DOI: 10.17035/d.2021.0143885773
title: Trends and mechanisms of Guaiacol Hydrodeoxygenation on Transition Metals - data

description: This dataset was produced in course of a density functional theory (DFT) study of trends and mechanisms of guaiacol hydrodeoxygenation. Six transition metal surfaces, Fe (110), Co (0001), Ni (111), Cu (111), Pd (111) and Pt (111), were investigated as catalysts for the HDO of lignin derivates to benzene, where guaiacol was used as a model compound derived from lignin. This work used the generalised gradient approximation (GGA) with the revised functional of Perdew-Burke-Ernzerhof (RPBE). The dataset file (.xlsx) contains bond length and distance between the transition metals and the guaiacol, the reaction and activation energies for the seven different pathways in the guaiacol conversion and the important information to create three relationship models (Bronsted-Evans-Polanyi and transition state scaling).
DOI: 10.15468/dl.qx9c5h
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Noronhia emarginata (Lam.) Poir.",
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "BasisOfRecord is Living Specimen"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0019542-241126133413365/datasets/export for details.
DOI: 10.17035/d.2021.0140099870
title: Data Collected During Simultaneous Neutron Powder Diffraction and Microwave Characterisation at Elevated Temperatures

description: This dataset contains data collected during simultaneous neutron diffraction and microwave characterisation of a metal-organic framework (MOF), MFM-170, at elevated temperatures. The experiment consisted of the desolvation of the as synthesised MOF sample by flowing nitrogen gas heated to 150 °C through the sample, followed by rehydration of the sample by flowing air through the sample, and subsequent desolvation at a higher flow rate. Temperatures throughout the experiment are given (time and temperature) along with microwave data (including resonant frequency, bandwidth and Q factor) and neutron data (including time, D-spacing, and intensity) throughout the experiment described above. Also provided is the summation of NPD patterns under equilibrated conditions. Also, the as synthesised NPD plot for MFM-170 from bank 1 of POLARIS and the simulated NPD pattern for MFM-170 generated from the crystal structure is given. Finally, data is given for thermal Gravimetric Analysis–Mass Spectrometry (TGA-MS) conducted ex-situ on an air-dried as synthesised sample of MFM-170 (time, temperature and sample mass).