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Wyniki wyszukiwania dla: qm/mm calculations
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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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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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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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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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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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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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Mode shapes of a beam and plate with defects, obtained by experimental modal analysis
Dane BadawczeThe DataSet contains the experimental results of the first mode shape for a beam and a plate.
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Substrate characterization in a electrochemically derived Manganium-Cobaltium thin films
Dane BadawczeManganium-Cobaltium thin films were electrochemically deposited on a Ni foams subsrates in a one-step process at −1.1 V vs. Ag/AgCl in an aqueous solution of differently concentrated Mn(NO3)2·4H2O and Co(NO3)2·6H2O with the deposition time limited by charges of 60, 120, and 200 mC at 25 °C. The concentration ratios of Mn(NO3)2·4H2O to Co(NO3)2·6H2O...
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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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Mn-Co nanofilms on nickel foam measured by XPS mehod
Dane BadawczeManganium-Cobaltium based thin films were electrochemically deposited on a Ni based subsrates in a one-step process at −1.1 V vs. Ag/AgCl in an aqueous solution of differently concentrated Mn(NO3)2·4H2O and Co(NO3)2·6H2O with the deposition time limited by charges of 60, 120, and 200 mC at 25 °C. The concentration ratios of Mn(NO3)2·4H2O to Co(NO3)2·6H2O...
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Bricks images dataset
Dane BadawczeThe set contains 200 images of various wooden bricks of various shapes and colors placed on a background (blanket) with some heart shaped patterns. Each photo is available in 300x300 and 224x224 pixels size in PNG format. Photos are divided in 10 classes – 8 types of bricks photographed form various angles + 2 additional classes (multiple bricks at...
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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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IKE1-IKE3 (C-1305 derivatives) inhibitory effect of the Yeast Topoisomerase II relaxation activity
Dane BadawczeInhibition of Yeast Topoisomerase II were analyzed according to relaxation assay kit from Inspiralis. Briefly, 250 ng of supercoiled pBR322 DNA, 1 mM ATP, 1-200 μM of analyzed compound were mixed with reaction buffer (1 mM Tris-HCl (pH 7.9), 10 mM KCl, 0.5 mM MgCl 2, 0.2 % (v/v) glycerol). The reaction was initiated by the addition of an enzyme, allowed...
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Adiabatic potential energy curves of the singlet Pi and Delta gerade states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the singlet Pi and Delta gerade states have been calculated for the Lithium dimer. The results of the three excited states of the symmetries singlet Pi and Delta gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Sigma ungerade plus states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the triplet Sigma ungerade plus states have been calculated for the Lithium dimer. The results of the five excited states of the symmetry triplet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Pi gerade states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the triplet Pi gerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry triplet Pi gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons...
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Adiabatic potential energy curves of the singlet Sigma gerade plus states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the singlet Sigma gerade plus states have been calculated for the Lithium dimer. The results of the ground state and three excited states of the symmetry singlet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing...
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Adiabatic potential energy curves of the singlet Sigma ungerade plus states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the singlet Sigma ungerade plus states have been calculated for the Lithium dimer. The results of the three excited states of the symmetry singlet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Sigma gerade plus states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the triplet Sigma gerade plus states have been calculated for the Lithium dimer. The results of the three excited states of the symmetry triplet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Pi and Delta ungerade states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the triplet Pi and Delta ungerade states have been calculated for the Lithium dimer. The results of the three excited states of the symmetries triplet Pi and Delta ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the singlet Pi ungerade states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the singlet Pi ungerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry singlet Pi ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons...
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Displacements of bones during bending test of first metatarsophalangeal joint after arthrodesis with medially or dorsally positioned locking plate and lag screw.
Dane BadawczeThe Dataset contains the values of displacements of bone control points during the bending test of first metatarsophalangeal (MTP1) joint specimens after arthrodesis.
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Tensile test results of fused filamend fabricated polylactyde and polylactyde with carbon fiber filler
Dane BadawczeThe Dataset contains the results of the mechanical behaviour of dog-bone shaped specimens. The specimens were additively manufactured with the fused filament fabrication (FFF) method. They used two different materials polylactide (PURE PLA) and polylactide with carbon fibre filler (PLA+CF). The specimens were segregated into three groups - unsterilized,...
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 009_v_2
Dane BadawczeData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 009_v_3
Dane BadawczeData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 009_h_3
Dane BadawczeData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 019_v_5
Dane BadawczeData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 009_h_5
Dane BadawczeData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 009_h_4
Dane BadawczeData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 039_h_4
Dane BadawczeData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 019_v_4
Dane BadawczeData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 019_h_5
Dane BadawczeData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 039_v_4
Dane BadawczeData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 009_v_4
Dane BadawczeData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 039_v_3
Dane BadawczeData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 019_v_3
Dane BadawczeData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 019_h_3
Dane BadawczeData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 039_h_5
Dane BadawczeData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.
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3D printed ABS thermoplastic vs. steel. Dry sliding wear test in constant load & velocity ring on flat configuration. Test parameters: print layer thickness and orientation. Test symbol: 019_h_4
Dane BadawczeData gathered in sliding ring-on-block (flat contact) tribological experiment. Materials: alloy steel (heat treated) vs. ABS plastic.