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Wyniki wyszukiwania dla: tddft calculations
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The reductivity of the transition metals - calculations
Dane BadawczeThe dataset includes the reduction enthalpy and Gibbs energy simulated for Co, Cu, Fe, La, Mo, Ni, Sr, Ti, and W from oxide form into metallic form in hydrogen. Simulations were performed using HSC Chemistry software.
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Calculations of material factors for a set of 20 thermistors
Dane BadawczeThe presented data set is part of the research aimed at determining the actual characteristics of each thermistor in a package of twenty NTC10k type sensors.
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Calculations of the resistance values of 10 ratio resistors
Dane BadawczeThe presented data set is part of the research aimed at determining the actual characteristics of each thermistor in a package of twenty NTC10k type sensors.
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Calculations of the resistance values of 20 thermistors at 0°C
Dane BadawczeThe presented data set is part of the research aimed at determining the actual characteristics of each thermistor in a package of twenty NTC10k type sensors.
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Calculations of the resistance values of 20 thermistors at 100°C
Dane BadawczeThe presented data set is part of the research aimed at determining the actual characteristics of each thermistor in a package of twenty NTC10k type sensors.
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Calculations of the resistance values of 20 thermistors at 50°C
Dane BadawczeThe presented data set is part of the research aimed at determining the actual characteristics of each thermistor in a package of twenty NTC10k type sensors.
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The ab initio and experimental study of the spectroscopic and magnetic properties of Ho(III)-EDTA
Dane BadawczeIn this dataset, the ab initio calculations of the electronic structure and the magnetic properties are discussed in the context of the experimental data for the Ho–EDTA complex. In the calculations different models of the cluster have been applied to examine the influence of various parts of the environment of the Ho(III)-EDTA complex on its properties....
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Change of catalytic parameters for SOFC fueled by H2 and biogas mixture at 750 C
Dane BadawczeThe dataset contains the Change of catalytic parameters for SOFC fueled by H2 and biogas mixture at 750 C (60:40 CH4:CO2). The outlet concentration of the gases from SOFC were measured using novel FTIR-based unit. The parameters are conversion rates, selectivities and yields of products
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Ambiphilic phosphorous compounds
Dane BadawczeResults of theoretical and experimental studies on ambiphilic phosphorous compounds:
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Ambiphilic phosphorous compounds 2
Dane BadawczeResults of theoretical and experimental studies on ambiphilic phosphorous compounds:
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Molecular geometry of phenylboronic acid
Dane BadawczeData presents molecular geometry of the ground singlet state of phenylboronic acid. The geometry was obtained via DFT calculations using Becke–Lee–Yang–Parr density functional (B3LYP) with the balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.
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Molecular geometry of hexachlorobenzene
Dane BadawczePresented data shows molecular geometry of the ground singlet state of hexachlorobenzene and hexachlorobenzene with potassium atom in 10 angstrom distance. The geometry was obtained via MP2 and CCSD calculations using balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.
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Equilibrium constants (Keq) of reforming reactions
Dane BadawczeThe equilibrium constants (K) of reforming reactions in SOFC were supplied with this dataset
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Change of reaction quotients for SOFC fueled by biogas mixture at 750 C
Dane BadawczeThe dataset contains the Change of reaction quotients for SOFC fueled by biogas mixture at 750 C (60:40 CH4:CO2). The outlet concentration of the gases from SOFC were measured using novel FTIR-based unit.
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system under biogas reforming conditions
Dane BadawczeThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the biogas mixture reforming were supplied with this dataset
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List of initial and final geometries of hybrid organic-inborganic perovskites
Dane BadawczeList of initial and optimized geometries of hybrid organic-inorganic perovskites. Calculations were performed on DFT level of theory. Those results were reported in the Influence of Orientational Disorder on the Optical Absorption Properties of the Hybrid Metal‐Halide Perovskite CH3NH3PbI3 publication. Geometries, HOMO, LUMO, Band gap energies are concatenated...
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system for CO2/H2/H2O methanation
Dane BadawczeThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the methanation reaction of 1:2 CO:H2 syngas mixtures were supplied with this dataset
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system under various compositions syngas methanation
Dane BadawczeThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the methanation reaction of various syngas mixtures (different CO/H2 ratio) were supplied with this dataset
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Euilibrium composition of CH4-CO2-CO-H2-H2O system for CO2/H2/H2O methanation
Dane BadawczeThe equilibrium compositions of CH4, CO2, CO, H2, H2O without C under the methanation reaction of 1:2 CO:H2 syngas mixtures were supplied with this dataset
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TG analyses - content of SiO2 and TiO2 in polystyrene
Dane BadawczeTG analyses were performed for polystyrene spheres coating by SiO2 and then coating by SiO2-TiO2. Thermal analyses of polystyrene spheres only were also performed. The content of inorganic remaining was used for calculation the quantity of coating SiO2 and TiO2 in the polystyrene spheres.
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system under various compositions syngas methanation with 10% water vapour introduced
Dane BadawczeThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the methanation reaction of various syngas mixtures (different CO/H2 ratio) were supplied with this dataset
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system under various compositions syngas methanation with 30vol.% water vapour introduced
Dane BadawczeThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the methanation reaction of various syngas mixtures (different CO/H2 ratio) were supplied with this dataset
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Experimental Study of the Influence of Noise Level on the Uncertainty Value in a Measurement System Containing an Analog-to-Digital Converter
Dane BadawczeFor newly developed measuring systems it is easy to estimate type B uncertainties based on the technical data of the measuring modules applied. However, it is difficult to estimate A type un-certainties due to the unknown type and level of interferences infiltrating into the measuring sys-tem. This is a particularly important problem for measurements...
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system under various compositions syngas methanation with 20vol.% water vapour introduced
Dane BadawczeThe equilibrium compositions of CH4, CO2, CO, H2, H2O and C under the methanation reaction of various syngas mixtures (different CO/H2 ratio) were supplied with this dataset
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Complete input data to CFD 3D model of combustion in the large marine 4-stroke engine
Dane BadawczeInput data to CFD and 3D model of combustion process for large marine 4-stroke diesel engine.
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Determining the optimal filling of the surface with a linker with Universal Force Field and Reax Force Field
Dane BadawczeThe DataSet contains the atomic slabs of diamond surfaces with ATP molecules in water. The calculated data includes different sized surfaces from 90 Angstrom^2 to 691 Angstrom^2. Structures were relaxed using the Reax Force Field method with the Limited Memory Broyden–Fletcher–Goldfarb–Shanno algorithm. Structures were calculated with a convergence...
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Carbon balance of SOFC fueled by biogas mixture at 750 C
Dane BadawczeThe dataset contains the calculated carbon balance for the SOFC fueled by synthetic biogas mixture (60:40 CH4:CO2). The outlet concentration of the gases from SOFC were measured using novel FTIR-based unit.
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Numerical Study of the Impinging Jets Formed by an Injector with Different Nozzle Diameters
Dane BadawczeThe data set contains the simulation files related to the research paper “Numerical Study of the Impinging Jets Formed by an Injector with Different Nozzle Diameters”, https://doi.org/10.4271/2022-01-1080.
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Carbon activity coefficients of SOFC and SOFC with LSCNT layer fueled by biogas mixture at 750 C - longterm
Dane BadawczeThe dataset contains the calculated carbon activity coefficient for the SOFC and SOFC with LSCNT layer (La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-s) fueled by synthetic biogas mixture (60:40 CH4:CO2). The outlet concentration of the gases from SOFC were measured using novel FTIR-based unit.
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Floating treatment wetland with Equisetum hyemale - performance in nutrients and potentially toxic elements removal
Dane BadawczeThis data set contains the results of a microcosm experiment with floating treatment wetlands (FTW) conducted under artificial conditions. The goal of this experiment was to determine the effect of stress factors (Pb, As, increased salinity) on the nutrient uptake capacity of Equisetum hyemale in FTW. The ability of E.hyemale to uptake Pb and As was...
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Reaction quotients of reforming reactions for SOFC and SOFC with LSCNT layer fueled by biogas mixture at 750 C - longterm
Dane BadawczeThe dataset contains the calculated reaction quotients of reforming reactions for the SOFC and SOFC with LSCNT layer (La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-s) fueled by synthetic biogas mixture (60:40 CH4:CO2). The outlet concentration of the gases from SOFC were measured using novel FTIR-based unit.
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Nitrogen sorption isotherm for V2CTx
Dane BadawczeData of points for nitrogen sorption isotherm for sample V2CTx (only sorption branch). The V2CTx was prepared via selective etching of aluminium from MAX matrice V2AlC using 50% HF for 96 h at room temperature.
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Electrical characteristics simulation of top-gated graphene field-effect transistor (GFET) with 10 μm x 10 μm graphene channel
Dane BadawczeThe presented data set is part of the research on graphene field-effect transistor (GFET) modelling. The calculations were performed with the use of GFET Tool program (https://nanohub.org/resources/gfettool DOI: 10.4231/D3QF8JK5T), which enabled simulation of the drain current (Id) vs. drain voltage (Vd) characteristics for different gate voltages (Vg)...
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Electrical characteristics simulation of top-gated graphene field-effect transistor (GFET) with 10 μm x 3 μm graphene channel
Dane BadawczeThe presented data set is part of the research on graphene field-effect transistor (GFET) modelling. The calculations were performed with the use of GFET Tool program (https://nanohub.org/resources/gfettool DOI: 10.4231/D3QF8JK5T), which enabled simulation of the drain current (Id) vs. drain voltage (Vd) characteristics for different gate voltages (Vg)...
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Tropospheric delays derived from GNSS observations during the derecho event in Poland of 11th August 2017
Dane BadawczePropagation of global navigation satellite systems (GNSS) radio signals is disturbed by the current state of the Earth's atmosphere. For this reason, advances processing of GNSS signals can be used for investigation of the atmospheric condition. In case of troposphere, the GNSS signals allow for obtain information of tropospheric delay, which is mainly...
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Monthly mean sea surface temperature (SST) of the Baltic Sea
Dane BadawczeMonthly mean sea surface temperature (SST) from 2001 to 2022 calculated from data from the SatBaltic System (https://satbaltyk.iopan.gda.pl/). The spatial resolution of the maps is 1 km. The calculation of monthly mean values at each pixel was based on four SST maps on each day of the month. The primary source of SST information was satellite data collected...
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Elastic wave propagation signals in concrete cube (experimental and calculated using discrete element method)
Dane BadawczeThe DataSet contains the results of the elastic wave propagation. Both experimental and numerical signals were obtained for the concrete cube with dimensions of 50 × 50 × 50 mm3. The specimen was made of concrete with called mortar concrete. The ingredients of the concrete mix were as follows: CEM I 42.5R (500 kg/m3), sand 0 – 2 (1500 kg/m3) and water...
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Tropospheric parameters derived from the selected IGS stations in the global tropics for the years 2001-2018
Dane BadawczeThis dataset contains daily GNSS-derived zenith tropospheric delay (ZTD), a posteriori corrected zenith wet delay (ZWD), and precipitable water vapour (PWV) time series. These troposphere-related data were estimated for the period between January 2001 and December 2018, for the 43 International GNSS Service (IGS) stations, located in the global tropics....
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St. Adalberd church 3D point model
Dane BadawczeResearch data show the church of St. Adalbert in Gdansk, Poland. Two layers are presented in the .zip file: one represents the laser scanning result, the second represents the point cloud from 36 photogrammetry images from the UAV system. The aligned point clouds formed the basis to create the high-resolution 3D model. Reference data are laser scanning...
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Simulation of perovskite-based CuI/CH3NH3PbI3/TiO2 solar cell performance
Dane BadawczeThe presented data set is part of the theoretical research on novel thin-layer lead-halide perovskite solar cells with different inorganic transparent conductive oxides used as charge transport layers. In this study CuI/CH3NH3PbI3/TiO2 model structure (Model 1) was investigated by the use of the SCAPS-1D simulation method (https://scaps.elis.ugent.be/).
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Simulation of perovskite-based CuI/CH3NH3PbI3/SnO2 solar cell performance
Dane BadawczeThe presented data set is part of the theoretical research on novel thin-layer lead-halide perovskite solar cells with different inorganic transparent conductive oxides used as charge transport layers. In this study CuI/CH3NH3PbI3/SnO2 model structure (Model 2) was investigated by the use of the SCAPS-1D simulation method (https://scaps.elis.ugent.be/).
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Simulation of perovskite-based CuI/CH3NH3PbI3/ZnO solar cell performance
Dane BadawczeThe presented data set is part of the theoretical research on novel thin-layer lead-halide perovskite solar cells with different inorganic transparent conductive oxides used as charge transport layers. In this study CuI/CH3NH3PbI3/ZnO model structure (Model 3) was investigated by the use of the SCAPS-1D simulation method (https://scaps.elis.ugent.be/).
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The voltage across and current through the RC model object tested using pulse excitation in impedance spectroscopy measurement method
Dane BadawczeThe raw data (voltage across and current through RC model object ) obtained using pulse excitation EIS impedance spectroscopy measurement method. The data was acquired using 12-bit ADC (LTC1420) with sampling frequency changed in time segments. The 1V voltage pulse excitation duration was set to 0.1s and the total acqusition time was set to 1000s. For...
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The database of interpolated RR-intervals of original length 512 of 41 patients at rest hospitalized due to the episode of acute ischemic stroke
Dane BadawczeThis dataset contains the data that was a basis for the results discussed in the paper “Persistent homology as a new method of the assessment of heart rate variability” by Grzegorz Graff, Beata Graff, Paweł Pilarczyk, Grzegorz Jabłoński, Dariusz Gąsecki, Krzysztof Narkiewicz, Plos One (2021), DOI: 10.1371/journal.pone.0253851.
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The database of interpolated RR-intervals of length 512 of 46 healthy subjects at rest
Dane BadawczeThis dataset contains the data that was a basis for the results discussed in the paper “Persistent homology as a new method of the assessment of heart rate variability” by Grzegorz Graff, Beata Graff, Paweł Pilarczyk, Grzegorz Jabłoński, Dariusz Gąsecki, Krzysztof Narkiewicz, Plos One (2021), DOI: 10.1371/journal.pone.0253851.
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Data obtained by numerical simulation for X-ray focusing using a finite difference method
Dane BadawczeThe propagation of X-ray waves through an optical system consisting of many X-ray refractive lenses is considered. For solving the problem for an electromagnetic wave, a finite-difference method is applied.
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Determination of flow properties of a serial connection of a directional control valve with (C=5.7, b=0.32) and a air blow gun from changes in air pressure in a tank being emptied
Dane BadawczeThe aim of the study was to determine the flow properties of serial connection of pneumatic components.The experiments were to measure the pressure changes in a being emptied tank for a directional control valve and a air blow gun (with nozzle removed) arranged in-line. Three test configurations were used: (1) being emptied tank -> DCV -> ambient...
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Determination of flow properties of a serial connection of a directional control valve with (C=2.1, b=0.14) and a air blow gun from changes in air pressure in a tank being emptied
Dane BadawczeThe aim of the study was to determine the flow properties of serial connection of pneumatic components.The experiments were to measure the pressure changes in a being emptied tank for a directional control valve and a air blow gun (with nozzle removed) arranged in-line. Three test configurations were used: (1) being emptied tank -> DCV -> ambient...
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Determination of flow properties of a serial connection of a pressure relief valve with (C=7.3, b=0.49) and a air blow gun from changes in air pressure in a tank being emptied
Dane BadawczeThe aim of the study was to determine the flow properties of serial connection of pneumatic components.The experiments were to measure the pressure changes in a being emptied tank for a pressure relief valve and a air blow gun (with nozzle removed) arranged in-line. Three test configurations were used: (1) being emptied tank -> PRV -> ambient...
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Determination of flow properties of a serial connection of a directional control valve with (C=2.8, b=0.25) and a air blow gun from changes in air pressure in a tank being emptied
Dane BadawczeThe aim of the study was to determine the flow properties of serial connection of pneumatic components.The experiments were to measure the pressure changes in a being emptied tank for a directional control valve and a air blow gun (with nozzle removed) arranged in-line. Three test configurations were used: (1) being emptied tank -> DCV -> ambient...