cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17035/d.2017.0038570276
title: Surface zeta potential and diamond seeding on gallium nitride films

description: With the high breakdown voltage and current handling ability of GaN, AlGaN/GaN on SiC HEMT structures are the current benchmark for high-power, high-frequency applications[1]. However, in such devices the GaN epilayer and particularly the SiC substrate, with thermal conductivity of around 400 W/mK, limit the heat extraction leading to de-rating of the maximum power dissipation[2]. Through replacement of the substrate and capping of the transistor channel with diamond of thermal conductivity of up to 2000 W/mK, large decreases in the thermal resistance should therefore be achievable allowing full utilisation of the properties of GaN based devices[3]. The growth of pinhole free, thin film diamond on non-diamond substrates requires the use of a nucleation enhancement step. One of the most commonly used techniques involves seeding the substrate with nanodiamond particles, resulting in high nucleation densities of the order of 1011 cm-2[4]. As attachment of the particle to the substrate is dependent on both the zeta potential of the surface and the particles, it is essential to measure the zeta potential of the surface and tailor the surface groups of the seeds to reach such nucleation densities. In the present study we have measured the surface zeta potential of the GaN surface. Using such knowledge, diamond films have been successfully grown atop GaN on sapphire wafers, without the addition of a thermally resistant intermediate dielectric layer to aid growth as used within previous studies[1]. Films were grown at 850 °C, under 5% methane admixture (CH4/H2) conditions to a thickness of ~150 nm, as judged by in-situ laser interferometry. SEM characterization of the resulting samples revealed continuous films over the 15 by 15 mm samples, free of pinholes, and highly crystalline. The dataset contains 7 files. The txt file is the raw data for pH vs zeta potential for both faces of GaN ( Ga- and N- face). The AFM dataset is in a folder named AFM and the data for each sample namely, Ga-face unseeded, N- face unseeded, G-face seeded with H-terminated diamond, N-face seeded with H-terminated diamond, Ga-face seeded with O-terminated diamond and N-face seeded with O-terminated diamond are in their respective folders. Any AFM analyesis software like WSXM can be used to open and analyse the data. References 1. J. W. Pomeroy, M. Bernardoni, D. C. Dumka, D. M. Fanning and M. Kuball, Applied Physics Letters 104 (8), 083513 (2014). 2. J. Pomeroy, M. Bernardoni, A. Sarua, A. Manoi, D. C. Dumka, D. M. Fanning and M. Kuball, presented at the 2013 IEEE Compound Semiconductor Integrated Circuit Symposium (CSICS), 2013 (unpublished). 3. O. A. Williams, Diamond and Related Materials 20 (5-6), 621-640 (2011). Oliver A. Williams, Olivier Douhéret, Michael Daenen, Ken Haenen, Eiji Ōsawa, Makoto Takahashi, Chemical Physics Letters 445, 255 (2007)
DOI: 10.17035/d.2017.0038300689
title: Data for "Deoxycyanamidation of Alcohols with N-Cyano-N-Phenyl-p-Methylbenzenesulfonamide (NCTS)"

description: The first one-pot deoxycyanamidation of alcohols has been developed using N-cyano-N-phenyl-p- methylbenzenesulfonamide (NCTS) as both a sulfonyl transfer reagent and a cyanamide source, accessing a diverse range of ter- tiary cyanamides in excellent isolated yields. This approach exploits the under developed desulfonylative (N-S bond cleavage) reac- tivity pathway of NCTS, which is more commonly employed for electrophilic C- and N-cyanation processes.   Analysis of reaction products from this methodology resulted in the following data:  1H, 19F and 13C NMR raw data files  IR spectra  High-Resolution Mass Spectrometry spectra.
DOI: 10.17035/d.2017.0038465971
title: Microwave cavity measurements and XRD spectra for annealed aluminium samples

description: The resonator parameters (frequency, Q-factor, insertion loss and 3dB bandwidth) are provided as produced from the lorenzian curve fitting procedure undertaken in software at the time of acquisition. Data is provided in the TDMS file format whereby each parameter is a separate data channel as it progresses in time. The different resonant modes and temperature data are organised into separate data groups. Each file is provided with a text file (.ini extension) which lists the network analyser parameters used for acquisition.   The XRD data is provided in a simple plain text 2 column format (2theta and arbitrary intensity). The exposure time for each sample is identical so the data sets can be directly compared. The data has had the background pattern removed but still contains the Cu-Kalpha2 secondary peaks.
DOI: 10.17035/d.2017.0038224345
title: Spectroscopic constants for third-row diatomics, calculated with single- and multi-reference methods

description: First and second vibrational harmonic constants have been calculated for 10, third-row, diatomic molecules. Also included in this dataset are equilibrium bond lengths and energies for each diatomic. These have been calculated by constructing a potential energy curve for each computational method and fitting a polynomial to each curve. The degree and number of points of the polynomial was increased until the quantities converged.  Potential energy curves were calculated with traditional coupled-cluster theory (CCSD(T)), quasi-variational coupled-cluster methods (OQVCCD(T), OQVCCDR(T), OQVCCDAR(T)), distinguishable cluster approximation (DCSD), parametrised coupled-cluster (pCCSD), multireference configuration interaction (MRCI, MRCI+Q) and CCSD(T) with relativity and core correlation effects. All calculations were extrapolated between cc-pVQZ and cc-pV5Z basis sets.  This dataset includes a .zip archive one text file in the comma-separated value (.csv) format. The columns of the data represent the system, method, equilibrium bond length in angstom (R_e), first vibrational constant in cm^-1 (w_e), second vibrational constant in cm^-1 (w_e x_e) and equilibrium energy in hartree (E_n).
DOI: 10.17035/d.2017.0038224453
title: Computational timings of Traditional and Quasi-Variational Coupled-Cluster methods

description: Single point energy calculations were carried out on six alkanes (methane, ethane, propane, butane, pentane, hexane) and the total wall timings recorded, ie. the real time that each calculation takes to complete. The calculations used traditional coupled-cluster methods (CCD, CCSD, CCSD(T), BCCD(T)), as well as quasi-variational coupled-cluster methods (QVCCD, OQVCCD, OQVCCD(T), OQVCCDAR(T), OQVCCD(T) (old code)). All these calculations were carried out with the Molpro computational chemistry package on a single Intel Xeon (Westmere/X5660) 2.80 GHz processor.  This dataset includes a .zip archive containing a text file in comma-separated value (.csv) format. This file is separated into columns; the first and second columns denote the system and basis set (VXZ is shorthand for cc-pVXZ)  used in each calculation. The remaining columns contains the wall timings for all the methods in seconds.  Also included in the .zip file are the input Molpro files for each system.
DOI: 10.17035/d.2017.0038242364
title: Comment on “Normalization of quasinormal modes in leaky optical cavities and plasmonic resonators”

description: The data contains calculated normalizations of modes of spherical resonators, including a dielectric and a gold sphere. Both the exact values and the ones determined using a approximate normalization are shown, and the dependence of the approximate normalization on the normalozation volume is shown
DOI: 10.17035/d.2017.0038094155
title: Optimal Battery Storage Operation for PV Systems with Tariff Incentives

description: Optimisation models providing insights into the benefits of battery storage coupled to photovoltaic (PV) generation system are receiving attention recently. An electricity customer whose electricity demand is supplied by a grid connected PV generation system benefiting from a FiT incentive is simulated in this research work. The system is simulated with the PV modelled as an existing system and the PV modelled as a new system. For a better understanding of the existing PV system with battery storage operation, an optimisation problem was formulated which resulted in a mixed integer linear programming (MILP) problem. Data is available in .pdf and 2 .xlsx files. The pdf file named “AIMMS model formulation” describes the nomenclature and formulation (parameters, objective function, decision variables and constraints) of the AIMMS optimisation model. To run the optimisation model the .xlsx file named “input” is provided to be used as input data. The “input” file has 3 separate tabs (load, pv, and tou). The unit of the data “load” and “pv” tabs is in kW, while the unit of the data in the “tou” tab is in “pence/kWh”. The “load” contains the half-hourly electricity demand of the customer while the “pv” tab contains the daily half-hourly photovoltaic power profile of the customer for a complete year. The data in the “tou” tab is the historical wholesale electricity tariff in pence/kWh. All the 3 tabs have the same data structure: The row heading describes each half-hour of the day (48 data points) while the column heading describes the date of each day of the year (365 data points). The output file in .xlsx is also provided. It contains 10 tabs. The data in each of the 10 tabs is the result of the optimisation model decision variables described in pdf file named “AIMMS model formulation”. The structure of the “output_results.xlsx” is the same as described in the “input” file.
DOI: 10.17035/d.2017.0038094480
title: Charge transfers of CO2 on the {001} and {111} surfaces of magnetite (Fe3O4)

description: The CO2 adsorption on the magnetite Fe3O4{001} and {111} surfaces has been studied using density functional theory (DFT) calculations. The Fe ions of Fe3O4 have a mixed valence state (2+/3+), which allows this material to catalyse both oxidation/reduction and acid/base reactions. The work involved studying the charge transfers from the major Fe3O4 surfaces to the CO2 molecule. The data described here are ASCII files containing the charges of the atoms of the CO2 molecule and the topmost layer of the Fe3O4{001} and {111} surfaces before and after adsorption. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).
DOI: 10.17035/d.2017.0038224181
title: Single point energies and statistics for the CRBH20, BHPERI, DARC, ISOMER20, O3ADD6 and CRIEGEE databases

description: A statistical analysis of five different chemical reaction databases has been carried to investigate the effects that Quasi-Variational Coupled-Cluster theory has on activation and reaction energies. Specifically, Moller-Plesset perturbation theory (MP2), traditional coupled-cluster methods (CCSD, CCSD(T)), distinguishable cluster approximation (DCSD) and quasi-variational coupled-cluster methods (OQVCCD, OQVCCD(T), OQVCCDR(T), OQVCCDAR(T)) are applied to the CRBH20, BHPERI, DARC, IOSMER20, O3ADD6 and CRIEGEE chemical databases. CRBH20 contains 20 heterocylcic cycloreversion reactions, BHPERI contains 26 pericyclic reactions, O3ADD6 contains 2 ozone addition reactions, DARC contains 22 Diels-Alder reactions, CRIEGEE contains 3 reactions describing a Criegee intermediate reaction pathway, and ISOMER20 consists of a closed-shell subset of the full IOSMER20 database; this contains 16 organic isomerisation reactions.  These databases were constructed using the Molpro database framework. As a result, any calculation can be reproduced easily using the Molpro computational package. This dataset contains 6 ZIP archives of all the files that were used to generate the data. These include input geometry (in angstroms) and output energy files (in atomic units) for all the databases. They contain single point energies for the BHPERI, CRBH20, CRIEGEE, DARC, ISOMER20 and O3ADD6 chemical database. Each file is constructed from several blocks of numbers. Each new block is headed by N (the molecule number) and the names of the methods and basis sets used (VXZ is shorthand for cc-pVXZ). All molecular energies are in atomic (hartree) units. This dataset also contains 8 different text files in comma separated value format:  activation_stats.csv, bhperi.csv, crbh20.csv, criegee.csv, darc.csv, isomer20.csv, o3add6.csv, reaction_energies.csv. Data is separated into 6 columns and these contain statistics for each database.  The first and second describe the database and the computational method used. The remaining columns denote the Mean, standard deviation, mean absolute deviation and maximum difference from the OQVCCDAR(T) reference.
DOI: 10.17035/d.2017.0037144365
title: Resonantly excited exciton dynamics in two-dimensional MoSe2 monolayers

description: The data contains results of four-wave mixing and transmission experiments on MoSe2 monolayers and their analysis.
DOI: 10.17035/d.2017.0038063164
title: Dataset for Reliability Modelling and Evaluation of MMCs (modular multilevel converters) under Different Redundancy Schemes

description: The dataset includes the basic parameters and results for the reliability modelling and evaluation of modular multilevel converters (MMCs) under different redundancy schemes.  Data shown in the file ”Basic parameter.xlsx” are the parameters of converters. And the study was based on those parameters.   Data shown in the file ”Results_Case A.xlsx” are the results of case A, including the reliability of arms in the load-sharing mode obtained by using different models (as shown in sheet 1), and the reliability of arms under passive schemes calculated by using different models (as shown in sheet 2).   Data shown in the file ”Results_Case B.xlsx” are the results of case B, including the MTTF of arms in sheet 1, and the reliability of MMCs in sheet 2.  Data shown in the file ”Results_Case C.xlsx” are the results of case C, i.e. the MTTF of converter arms under different redundancy schemes with failure rate ratio varying from 0.1 to 10.   Data shown in the file ”Results_Case D.xlsx” are the results of case D, including the reliability of MMCs with different types of passive redundancy schemes in sheet 1, and the design comparison of MMCs with different passive redundancy types in sheet 2.
DOI: 10.17035/d.2017.0038069018
title: Structures for cyclic carbonate calculations

description: CO2 is a greenhouse gas for which reduction in atmospheric levels is a current imperative. Commonly we think of reducing emissions or removing and CO2 in sequestration. An attractive alternative would be to use CO2 as a chemical feedstock and the production of cyclic carbonates offers one approach to this. In this work we have used a combined experimental/theory methodology to look at the addition of CO2 to epoxides formed from cyclic alkenes. We show how the reactivity of the epoxides to form carbonates depends on the ring size of the cyclic alkene. Mechanistic insight has been obtained from DFT calculations using the Gaussian programme with the B3LYP functional and a 6-31G(d,p) basis set. The resulting structures are deposited here and indexed according to the mechanism presented in the publication. The data is stored as Materials Studio .car files which contains the element type and x,y,z co-ordinates of all atoms in a simple format.
DOI: 10.17035/d.2017.0035057337
title: Horizontal Axis Tidal Turbine Flume Testing Data

description: The data provided is the result of the Flume Testing  used to develop and test Condition Monitoring system and algorithms. The data is for an optimum turbine rotor set up, with blade offsets of 6 degrees.   Three sets of flume experiments were conducted for flow velocities of 0.9 m/s, 1.0 m/s and 1.1 m/s.   Flume data was obtained by testing for the following seven values of l: 1.5, 2.5, 3.0, 3.5, 4.0, 4.5 and 5.5. In this way parametric surface were developed which creating a characterisation of the turbine operation under a variety of operating conditions.
DOI: 10.17035/d.2017.0034767224
title: Thermodynamic properties of FeS polymorphs

description: The dataset was generated during a density functional theory study of the thermodynamics properties of the FeS polymorphs based on the quasi-harmonic theory of lattice vibrations. FeS polymorphs are of significant relevance to condensed matter physics and planetary science. In particular, they are thought to form the cores of Earth and Mars, which is suggested by their presence in many meteorites. Data are plain text files containing the relative volume expansion, molar heat capacity and molar entropy of the FeS phases at different pressures as a function of temperature.
DOI: 10.17035/d.2017.0033337116
title: Smart Water Semantic Model and Latency Results

description: The dataset includes an OWL ontology which describes the concepts and relationships in the smart water domain, to integrate data and services across scales in water network management software; primarily those related to GIS and telemetry data. The dataset also includes a CSV file detailing the response times of the ontology when hosted on an Apache Jena triple store and quried repeatedly with SPARQL queries.
DOI: 10.17035/d.2017.0033945197
title: PIPD(1602) mixed 10 and 15 micron beads raw data (311016)

description: The data set contains time resolved photovoltage signals from a Photonic integrated particle detector (PIPD) for a 180 s flow of mixed 10 and 15 micron polystyrene beads. the data is contained in two separate csv files. The first column contains the time data and each of the following four columns contains the photovoltage signal, in arbitrary units, as measured on each of the four laser/detectors of the PIPD.   The times t1, t2, t3 and t4 attributed to the start and finish of bead transit events for the adjacent laser/detector pairs of the PIPD are included in a xlsx file.
DOI: 10.17035/d.2017.0033322283
title: Data supporting results concerning colourings for the edge dynamic graph colouring problem with and without future adjacency information.

description: The graph colouring problem (GCP) is a well-studied combinatorial optimisation problem that is known to be NP-hard. Most algorithms for solving the GCP do not consider the possibility of a graph changing over time. In our research, we consider a dynamic version of the graph colouring problem in which the edge set is allowed to change. By considering a dynamic graph as a series of static graphs, our approach takes a feasible colouring for the static-representation of a dynamic graph at one time-step and modifies it in some way to be used as an initial, though not necessarily feasible, colouring for the static-representation of the dynamic graph in the following time-step. We consider two situations; firstly, where the changes occur at random, and secondly, where probabilistic information regarding future change is known.  Data related to our experiments are available in .CSV files which provides information regarding the test instances used and the outputs of our algorithms. Four different modification operators were used within our algorithm, three of which were also combined with a secondary optimisation stage concerning the probabilistic future change information. Explicit description of the data sets are also provided in .TXT files.
DOI: 10.17035/d.2017.0033336918
title: Benchmarking of Copper(II) LFMM Parameters for Studying Amyloid-β Peptides

description: Ligand Field Molecular Mechanics (LFMM) parameters are developed for Cu(II) bound to models of amyloid-beta peptide, and used to describe larger systems. Data available includes LFMM parameters, DL_POLY (Daresbury Molecular Simulation Package) input and output files, and coordinates of snapshots from molecular dynamics trajectory (atomic coordinates, parameters and technical details allowing DL_POLY simulation of these systems).
DOI: 10.17035/d.2017.0033096803
title: A Magnetic Map Leads Juvenile European Eels to the Gulf Stream

description: The “Orientation” worksheet provides information on the magnetic displacement experiments performed with European glass eels. Experiments were performed using a coil system that could precisely control the magnetic field experienced by eels, recreating conditions that exist in specific regions along the oceanic migration route of the eels. 16 orientation arenas were placed on a platform at the center of the coil system. Upon removal of a plastic settling cylinder, eels could escape in 1 of 12 directions, spacing of 30°.  Column A indicates the arena number (1-16), Column B indicates the region of the magnetic field (NW Atlantic, Mid Atlantic, Sargasso Sea, and Ambient (Test Site)), Column C indicates the escape direction of the eel (0°-330°, 0°=north, 90°=east, 180°=south, 270°=west), Column D and E indicate the date (ddmmyy) and time (h:m) that the trials begun.  The “Simulation’ worksheet provides information on the virtual particle tracking simulations performed within the Global Hybrid Coordinate Ocean Model. Particles were released within the region of the model that corresponded to the location of the test fields. Particles were released in different years and at different depths and were programmed to either drift passively with the modelled ocean currents or to swim in the median escape direction that the eels adopted in corresponding test field. If eel orientation could not be distinguished from random, swimming was not simulated. 15000 particles were released during the month of May for each year, region, depth and behaviour and were allowed to drift for 180 days. From each region, we assessed the percentage of particles entering the Gulf Stream within this time period. For the Sargasso Sea simulations, particles were counted as entering the Gulf Stream if they crossed north of 25°N and west of 77°W. For the NW Atlantic region, particles were counted as entering the Gulf Stream if they crossed north of 40°N and east of 53°W. For the Mid Atlantic simulations, particles were already released within the Gulf Stream. Thus, values presented indicate the percentage of particles that had net eastward movement after 180 days. Column A indicates the region of particle release (Sargasso Sea, NW Atlantic, Mid Atlantic), Column B indicates the year of release (2000, 2005, 2010), Column C indicates the depth of release (30, 150, 300 m), Column D indicates the percentage of passively drifting particles that entered the Gulf Stream within 180 days, and Column E indicates the percentage of swimming particles that entered the Gulf Stream within 180 days (if applicable).
DOI: 10.17035/d.2017.0033099548
title: Data underpinning "Reduction of Folate by Dihydrofolate Reductase from Thermotoga maritima"

description: We have shown that DHFR from the hyperthermophilic bacterium Thermotoga maritima is able to catalyse reduction of folate to tetrahydrofolate with a similar efficiency to reduction of dihydrofolate under saturating conditions. NMR and mass spectrometry experiments showed no evidence for production of free dihydrofolate during either the EcDHFR- or TmDHFR-catalysed reductions of folate, suggesting that both enzymes perform the two reduction steps without release of the partially reduced substrate.   Herein we include underpinning liquid chromatography - mass spectrometry data.
DOI: 10.17035/d.2017.0032992916
title: Bulk, surface and catalytic properties of metal carbides: a systematic DFT study

description: These data were produced in the course of a comprehensive density functional theory (DFT) study into the bulk and surface properties of transition metal carbides. DFT is a type of quantum mechanical method, which attempts to solve the schrodinger equation by defining electron density rather then by directly solving a system's wavefunction and is the most popular method for simulating reaction mechanisms computationally. All OUTCAR files, produced during this study, are given in a plain text format, which can be either viewed directly or opened in any number of graphic visualisation programs. The geometries of all the structures during the optimisation cycles as well as all energies associated with each structure are all recorded and again can be viewed either directly or using open source freeware such as jmol: http://jmol.sourceforge.net/