cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc29cjnw
title: CCDC 2126248: Experimental Crystal Structure Determination

description: Related Article: Varvara V. Avdeeva, Anna V. Vologzhanina, Alexey S. Kubasov, Nailya S. Akhmadullina, Oleg N. Shishilov, Elena A. Malinina, Nikolay T. Kuznetsov|2022|Inorganics|10|99|doi:10.3390/inorganics10070099
description: Related Article: V.V. Avdeeva, E.A. Malinina, N.T. Kuznetsov|2022|Coord.Chem.Rev.|469|214636|doi:10.1016/j.ccr.2022.214636
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc29ckbl
title: CCDC 2126269: Experimental Crystal Structure Determination

description: Related Article: Jingfeng Shen, Ryosuke Usui, Yusuke Sunada|2022|Eur.J.Org.Chem.|2022|e202101563|doi:10.1002/ejoc.202101563
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc29ckcm
title: CCDC 2126270: Experimental Crystal Structure Determination

description: Related Article: Jingfeng Shen, Ryosuke Usui, Yusuke Sunada|2022|Eur.J.Org.Chem.|2022|e202101563|doi:10.1002/ejoc.202101563
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.15468/dl.9v7nre
title: Occurrence Download

description: A dataset containing 764183 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Human Observation, Machine Observation)",
 "HasCoordinate is true",
 "TaxonKey is Ondatra zibethicus",
 "Year 2010-2025"
 ]
}

 The dataset includes 764183 records from 432 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000011-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.17035/d.2019.0086887209
title: Carbon dioxide reduction on strontium titanate perovskites - data

description: The dataset was generated during a density functional theory study of the mechanism of reaction of CO2 to CO using strontium titanate (SrTiO3) perovskites. Technologies such as photocatalysis which mimic the natural process of photosynthesis to convert the CO2 molecule into useful hydrocarbons are extremely attractive. The detailed knowledge of the reaction mechanism is crucial to help improve the SrTiO3 conversion efficiency. Data consist of a sequential set of 12 VASP CONTCAR files containing the optimised coordinates for all the intermediates and transition states along the reaction mechanism from CO2 to CO.
DOI: 10.17035/d.2019.0085921605
title: Structural, energetic, and magnetic properties of cobalt clusters in size range N = 2 - 1500 atoms: data

description: The versatile functionality of clusters and nanoparticles is intrinsically linked to their morphology, where both the size of the particle and the ordering of the atoms are of major importance. To decouple the energetic and structural effects which could induce morphology alternations, information for different shapes over a size-range of interest has to be collected and examined. Data for cobalt clusters ranging from 2 to 1500 atoms for three crystalline (hcp, fcc, and bcc), and two non-crystalline (icosahedron and decahedron) motifs is stored in one .xlsx file. Cohesive energy is a representative energetic criterium when it comes to stabilities of cluster morphologies, and it is listed in electronvolts for small size region clusters in Sheet Small_clusters_energetics. This data Sheet also contains magnetic moments of all considered structural isomers in μB. Structures of all isomers for small clusters (2 &lt; N &lt; 30), including lattice vectors in angstroms and x, y, z coordinates in direct format, are given in Sheet Small_clusters_structures. Because of the substantial number of atoms for clusters of medium and large region (30 &lt; N &lt; 1500), only cohesive energies have been supplied, and can be found in Sheet Large_clusters_energetics. The strain behaviour caused by the presence of the major surfaces of the same or different phases can be examined through twin boundary and elastic strain energy. Structures of both original and twinned surfaces for fcc (111) and hcp (1011) surfaces whose twinning is present within studied cluster shapes are provided as lattice vectors and x, y, z coordinates in Sheet Twinned_surfaces_structures. All units are given alongside the name of the physical property. Data has been generated through density functional theory calculations as implemented in VASP code, and therefore all information contained in the data set is in the form as provided by the software's input and output files.
DOI: 10.17035/d.2019.0086503638
title: Interface chemistry between 4-aminothiophenol (4ATP) molecule and Zn3P2 surfaces - dataset
DOI: 10.17035/d.2019.0082440884
title: Molecular behaviour of phenol in zeolite Beta catalysts as a function of acid site presence: a quasielastic neutron scattering and molecular dynamics simulation study - data

description: Density functional theory calculations and classical molecular dynamics simulations to study the mobility of phenol in purely siliceous and acidic zeolite Beta. The data contains: the DFT-optimized coordinates of phenol in acidic zeolite Beta (text files) mean-square displacement averaged over 6 ns of MD simulations at the temperatures 393, 418 and 443 K (text files) diffusion coefficients of translation and rotation at the temperatures 393, 418 and 443 K, and the respective activation energies of translation and rotation (excel files).
DOI: 10.17035/d.2019.0081822100
title: Tuning the band gap of copper I oxide via transition metal doping for improved photovoltaic applications - dataset
DOI: 10.17035/d.2019.0081261776
title: Binding Modes of Carboxylic Acids on Cobalt Nanoparticles - dataset

description: In order to study binding modes of carboxylic acid on cobalt nanoparticles, optimal system size has to be assesed through structural, energetical, and electronical properties. Density functional theory (DFT) theoretical simulation datasets are available in the .xlsx format (can be viewed either by MS Office or Libre Office) comprising 8 data sheets, with first 5 sheets corresponding to the structural properties of cobalt clusters of varying sizes (N=6, 13, 19, 30, 57, 76, 153, 323) with and without carboxylic acids as adsorbates as well as of cobalt clusters in vacuum. Geometry of each system contains a lattice constant which is given as a scaling factor for the accompanying matrix with lattice vectors, followed by species and number of atoms and their direct coordinates (x,y,z). One additional sheet contains geometries and Bader charges (in e-) for adsorption of valeric and oleic acid on 57-atom cobalt cluster. Wavenlengths with accompanying IR intensites which were used to construct IR spectra are listed in the following sheet for valeric acid in vacuum and valeric acid adsorbed on 57-atom cluster in three different binding modes (monodentate, bridging bidentate, and chelate). Metadynamics free energy landscape both as a table and as a matrix of free energy surface spanned over collective variables (coordination numbers of two carboxylic oxygen atoms) is presented in the last sheet. All units have been given alongside the name of the physical property. 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. Metadynamics data was obtained through cp2k code and format of the last sheet corresponds to cp2k output.
DOI: 10.17035/d.2019.0079832549
title: An indicator-based problem reduction scheme for coupled reactive transport models - dataset

description: A significant number of transport models have been developed for the simulation of chemical transport in porous media. However, the computational cost can become prohibitively expensive when a problem comprises multiple chemical species; particularly if transport is considered within a significant domain over a long time period. This dataset contains the results produced by a numerical model employing a new indicator-based multi-order problem reduction scheme (PRS) that adresses this issue, as well as those of a full (non-reduced) model. The dataset comprises 6 Excel files, each of which contains predicted chemical concentrations, errors and CPU times of the simulations. The files correspon to: i) a diffusion problem for the validation of the full model, ii) an applicability investigation used to determine the range of applicability of each order of the PRS, iii) a 4 species diffusion problem for the 0th order scheme, iv) a 6 species diffusion problem for the 1st order scheme, v) a 10 species diffusion problem for the 2nd order scheme and vi) a 6 species advection dominant problem for the 1st and 2nd order scheme.
DOI: 10.17035/d.2021.0080088158
title: Models, absorbance and fluouresence data for GFP-cyt artifical heterodimers

description: The top 5 models of the GFP docked to cyt b562 after RosettaDock analysis. The files are in PDB format as output by RosettaDock so do not have the GFP chromophore nor cyt b562 haem group present. The absorbance data in an Excel file. The fluoresence emission data in an Excel file.
DOI: 10.17035/d.2019.0078762440
title: Assessing radiomic feature robustness to interpolation in 18F-FDG PET imaging - data

description: A set of feature extraction results used to assess feature robustness to interpolation in 18F-FDG PET imaging. Morphological, first-order, and texture features (n=141), were extracted from segmented tumour volumes. Patients had biopsy-proven oesophageal cancer and had undergone PET/CT imaging as part of staging. Data is from 441 patients, split (80%/20%) into testing (n=353) and validation (n=88) dataset. Both linear and spline interpolation methods were explored. Features were extracted after interpolation to 6 different isotropic voxel sizes (1.5mm, 1.8mm, 2.0mm, 2.2mm, 2.5mm, 2.7mm). Each csv file relates to a specific interpolation method, dataset type (testing or validation), and voxel size.
DOI: 10.17035/d.2019.0077930441
title: Thermal properties and segregation behaviour of Pt nanowires modified with Au, Ag and Pd atoms: A Classical Molecular Dynamics Study - data

description: The thermal properties of bimetallic Pt nanowires have been investigated using classical interatomic potentials. Edge decorated Pt nanowires may improve the inter-facet exchange of reaction intermediates resulting in improved oxygen reduction reaction activities at fuel call cathode electrodes. In this work we report on the melting behaviour of Pt-based nanowires where either an edge atomic row or atomic shell of Pt nanowires are substituted by Au, Ag or Pd. Our overall intention is to find out if edge decorated Pt nanowires can be attained by thermally annealing mixed Pt-Au, Pt-Au or Pt-Pd nanowires—we employ a reverse approach where edge decorated nanowires are thermally treated to study their departure from a well segregated state. The data described here are Microsoft excel sheets containing the data for bond order parameter as a function of temperature for all studied Pt nanowire systems; radial pair distribution data from molecular dynamic simulation; total energy as a function of the number of successful atomic swaps obtained from energy minimization calculations and the radial pair distribution function data for energy minimized nanowires. Our molecular dynamics simulations were performed using Sutton-Chan interatomic potential as implemented in the DL-POLY Classic software.
DOI: 10.17035/d.2019.0075767525
title: Privacy Risk Awareness when Sharing Location Information on Online Social Networks

description: The result of a study involving 715 anonymous participants. The study is in the form of 10 scenarios in which participants were asked to say how likely they were to share their location. The study also involved the participants' responses to open-ended questions in which they were able to justify their sharing decisions and add additional information about their sharing habits.
DOI: 10.17035/d.2019.0076748607
title: Electron backscatter diffraction data for mylonites from the Kuckaus Mylonite Zone, Namibia

description: Electron backscatter diffraction was used on thin sections of three mylonites (protomylonite, mylonite, ultramylonite) from the Kuckaus Mylonite Zone, Namibia, cut parallel to lineation and perpendicular to foliation. The dataset includes four Channel 5 sample sets (.cpr and .crc), one for each mylonite and one for a porphyroclast pressure shadow from the protomylonite. The raw data were used in the analysis for the publication mentioned below in order to obtain crystallographic preferred orientations, internal misorientations of grains, and grain size data. Minerals analysed include quartz, K-feldspar, and plagioclase. The data were collected using a Zeiss Sigma HD Field Emission Gun Analytical Scanning Electron Microscope at the Electron Microbeam facility in the School of Earth and Ocean Sciences at Cardiff University.
DOI: 10.17035/d.2019.0075533614
title: Fractional frequency shift data for a additive manufactured cylindrical microwave resonant cavity between 6 - 450 K, for the assessment of thermal expansion coefficient

description: The relatively poor microwave electrical conductivity of additive manufactured AlSi10Mg results in many applications relying on the use of post processing in the form of silver plating. For space & satellite application, extreme thermal cycling can cause expansion of the component and the silver plating at different rates. In addition to this, extreme thermal expansion of the component can lead to changes in operating frequency. Therefore, assessment of the thermal properties of AlSi10Mg is of particular importance for it utilisation in practical applications. This dataset constists of an overn ramp (300-450K) and a fridge ramp (300-6K). cooling_6-300K.exl contains three colums (Temperature in Kelvin, Frequency in Hz and Quality Factor) for the fridge ramp. heating.tdms is the data for the oven ramp. The file contains data tabs for five resonant frequency modes (Mode 0= TM010, Mode 1= TM110, Mode 2= TM210, Mode 3=TM020 and Mode 4=TM310) The data used in publication was Mode 0, Mode 2 and Mode 4. The data for each mode consits of two temperature measurments in celsius, time in seconds, resonant frequency in Hz, bandwidth in Hz and insersion loss in dB.
DOI: 10.17035/d.2019.0072003316
title: SHREC’19: Shape Correspondence with Isometric and Non-Isometric Deformations

description: We have produced a new dataset from 3D scans of real-world objects, captured by ourselves using a high-precision 3D scanner (Artec3D Space Spider) designed for small objects. Each object exhibits one or more types of deformation. We classify these surface deformations into four distinct groups by level of complexity: 1.) articulating, 2.) bending, 3.) stretching, 4.) geometrically and topologically changing. The dataset consists of scans of wooden mannequins and wooden hands that are articulated. Further types of deformation are produced by, creating clothes for the model from different fabrics.
DOI: 10.17035/d.2019.0070602444
title: Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: A DFT study

description: The catalytic activity 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 activity each surface has to be examined separately. Data for four low Miller index surfaces of TiC, VC, NbC & ZrC is stored in one .xlsx file. The first four sheets give total and relative SCF energies (eV) for CO2 activation by the four low index surfaces of each carbide, physically and chemically adsorbed species are connected by a single fully optimised transition state species (where present). Sheet 5 contains the workfunction (as related to both the fermi level and vacuum energy) of each free and CO2 bound surface studied, with the corresponding bader charge analysis being given in sheet 6. The next four sheets give total and relative SCF energies (eV) for H2O activation by the four low index surfaces of each carbide, physically and chemically adsorbed species are again connected by a single transition state species. Sheet 11 contains the workfunction of each H2O bound surface studied, with the corresponding bader charge analysis being given in sheet 12. Sheet 13 demonstrates the lack of correlation between adsorption energies and OH bond lengths in the bound water molecules, whilst the final two sheets show total and relative SCF energies (eV) for the different coordination of both adsorbents on each surface studied. 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.2019.0069144874
title: Nuclear spin assisted quantum tunnelling of magnetic monopoles in spin ice

description: The data of Fig 3 a-c are stored as column 1 (magnetisation) column 2 (time) for the different wait times for each experiment (isotope of spine ice ) below the freezing temperature. Clearly the magnetisation changes depending on the wait time showing non-equilibrium behaviour  The data of Fig 4 a-c are stored as column 1 (field) column 2 (magnetisation) for the different wait times in each sheet for the different isotopes of spin ice. Clearly the thermal avalanches changes depending on the wait time showing non-equilibrium behaviour.
DOI: 10.17035/d.2019.0069330616
title: Superconducting boron doped nanocrystalline diamond on boron nitride ceramics

description: With the advancement in diamond growth technology it is possible to grow diamond on variety of non-diamond materials. The diamond films are polycrystalline in nature but retain all superlative properties such as superhardness1, superconductivity2, high thermal conductivity3, high dielectric strength4 seen in single crystal diamond. Another material with excellent dielectric property is boron nitride. It can be formed into synthetic material which is machinable, making it very attractive of variety of applications. It is also known as white graphite due to its graphite like structure but unlike graphite it is an excellent electrical insulator. In this work we have grown diamond on boron nitride ceramic to enhance the dielectric strength of machined parts. Apart from that, the machinable ceramic can from an excellent template for porous diamond film for supercapacitor application5. As a first step towards such applications we test one of the superlative properties, namely superconductivity, of the diamond on the ceramics. The ceramics were shaped into 10X10X0.5mm plates. We first measured the zeta potential of the ceramics to select the diamond seeds for the growth. The zeta potential of the ceramics were found to be negative and so a H-treated diamond seed solution with positive zeta potential was selected. Diamond was grown on the seeded ceramics using a microwave chemical vapour deposition system. The superconductivity of the sample was tested in Quantum Design Physical Properties Measurement System using Van der Pauw configuration. The diamond on the ceramics were imaged with scanning electron microscopy.  The film has a transition temperature close to 3.5K. It is clear from the results that it is possible to grow good quality diamond films on the boron nitride ceramics. Similar strategies can be applied for growth of diamond on other types of ceramics.
DOI: 10.17035/d.2019.0069433902
title: Recent advances in dual mode charge compensation for XPS analysis
DOI: 10.17035/d.2019.0069098985
title: Horizontal-Axis Tidal Turbine Performance in the Presence of Regular and Irregular Waves Using Two Control Strategies - 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 INSEAN wave tank facility in Rome. The data sets included relate to testing under both speed and torque control under no wave, regular wave, extreme wave and irregular wave 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 capacitance ultrasonic wave probes. The data is presented as a .mat workspace. The work space consists of a structure named 'ENSEANData'. WIthin the structure there are fields for test info [ENSEANData.Details], load measurements [ENSEANData.Analog], load measurement instrument zero readings [ENSEANData.AnalogZero], facility readings include wave probes readings [ENSEANData.TowTank] and lastly generator/motor readings [ENSEANData.Motor].
DOI: 10.17035/d.2019.0067889599
title: Comparing the utility of different classification schemes for emotive language analysis

description: We investigated the utility of different classification schemes for emotive language analysis. We compared six schemes: (1) Ekman's six basic emotions, (2) Plutchik's wheel of emotion, (3) Watson and Tellegen's Circumplex theory of affect, (4) the Emotion Annotation Representation Language (EARL), (5) WordNet-Affect, and (6) free text classification scheme.   To measure their utility, we investigated their ease of use by human annotators as well as the performance of supervised machine learning when these schemes were used to annotate the training data. We assembled a corpus of 500 emotionally charged tweets. To ensure that the text contained emotion, we collected tweets based on their inclusion of emoticons, hashtags including emotion terms, idioms, and tweets with an automatically generated sentiment. We also include emotionally neutral or ambiguous tweets while correcting for bias towards certain emotions based on the choice of idioms, emoticons and hashtags.  The corpus was annotated manually using an online crowdsourcing platform (CrowdFlower) by five independent annotators per text document, per classification scheme.  The data provided here consists of the annotator id (their IP address), the annotation given, and the text document from the corpus, per classification scheme.
DOI: 10.17035/d.2018.0065733586
title: Microwave cavity perturbation of nitrogen doped nano-crystalline diamond films - data

description: This dataset contains the calculated conductivity of nitrogen incorporated nano-crystalline diamond films using the microwave cavity perturbation method. It also includes data for Raman Spectroscopy, X-ray photoelectron spectroscopy and electron energy loss spectroscopy to demonstrate variations in sp2 carbon and which is related to the conductivity of the films.