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total: 1172
filtered: 132
Search results for: ADME/TOX CALCULATIONS
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Calculations of the resistance values of 10 ratio resistors
Open Research DataThe 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 material factors for a set of 20 thermistors
Open Research DataThe 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
Open Research DataThe 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
Open Research DataThe 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
Open Research DataThe 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 reductivity of the transition metals - calculations
Open Research DataThe 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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The ab initio and experimental study of the spectroscopic and magnetic properties of Ho(III)-EDTA
Open Research DataIn 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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Ambiphilic phosphorous compounds
Open Research DataResults of theoretical and experimental studies on ambiphilic phosphorous compounds:
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Ambiphilic phosphorous compounds 2
Open Research DataResults of theoretical and experimental studies on ambiphilic phosphorous compounds:
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Molecular geometry of phenylboronic acid
Open Research DataData 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
Open Research DataPresented 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
Open Research DataThe equilibrium constants (K) of reforming reactions in SOFC were supplied with this dataset
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system under biogas reforming conditions
Open Research DataThe 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
Open Research DataList 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
Open Research DataThe 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
Open Research DataThe 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
Open Research DataThe 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
Open Research DataThe 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
Open Research DataThe 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
Open Research DataFor 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...