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Search results for: FIRST-PRINCIPLES CALCULATIONS
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Tropospheric delays derived from GNSS observations during the derecho event in Poland of 11th August 2017
Open Research DataPropagation 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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Transition dipole moment functions of the KRb molecule
Open Research DataElectronic transition dipole moment functions (TDMF) have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. TDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the transition dipole moments...
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Permanent dipole moment functions of the KRb molecule
Open Research DataElectronic permanent dipole moment functions (PDMF) have been calculated for the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states of the KRb molecule. PDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the permanent dipole moments have been...
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Born-Oppenheimer potential energy curves of the NaK molecule
Open Research DataAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Pi, and Delta electronic states have been calculated for the NaK molecule. All results of the presented molecular states have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Data obtained by computation for X-ray imaging of grating without magnification using oriented Gaussian beams
Open Research DataThe propagation of X-ray waves through an optical system consisting of grating and X-ray refractive lenses is considered. In this approach, the propagating wave is represented as a superposition of the oriented Gaussian beams. The direction of wave propagation in each Gaussian beam is consistent with the local propagation direction of the X-ray wavefront.
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Data obtained by computation for X-ray imaging of grating with magnification factor equal 2 using oriented Gaussian beams
Open Research DataThe propagation of X-ray waves through an optical system consisting of grating and X-ray refractive lenses is considered. In this approach, the propagating wave is represented as a superposition of the oriented Gaussian beams. The direction of wave propagation in each Gaussian beam is consistent with the local propagation direction of the X-ray wavefront.
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Data obtained by computation for X-ray imaging of grating with magnification factor equal 4 using oriented Gaussian beams
Open Research DataThe propagation of X-ray waves through an optical system consisting of grating and X-ray refractive lenses is considered. In this approach, the propagating wave is represented as a superposition of the oriented Gaussian beams. The direction of wave propagation in each Gaussian beam is consistent with the local propagation direction of the X-ray wavefront.
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Data obtained by computation for X-ray imaging of grating with magnification factor equal 8 using oriented Gaussian beams
Open Research DataThe propagation of X-ray waves through an optical system consisting of grating and X-ray refractive lenses is considered. In this approach, the propagating wave is represented as a superposition of the oriented Gaussian beams. The direction of wave propagation in each Gaussian beam is consistent with the local propagation direction of the X-ray wavefront.
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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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Hanow - Praecepta de arte disputandi - transcription and photographs
Open Research DataPraecepta de arte disputandi by Enlightenment Gdańsk scholar Michael Christoph Hanow (1695-1773) are a combination of rhetorical theory and practical tips on how to effectively conduct discussions.
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Electronic transition dipole moment functions of the second triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second triplet Sigma ungerade plus (2tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the second singlet Sigma ungerade plus and second triplet Sigma gerade plus states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second singlet Sigma ungerade plus (2sSu+) and second triplet Sigma gerade plus (2tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
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Adiabatic potential energy curves of the KRb molecule
Open Research DataAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states have been calculated for the KRb molecule. Presented APECs correlate with 11 atomic asymptotes, starting from ground K(4s)+Rb(5s) atomic limit and ending on double-excited K(4p)+Rb(5p) atomic limit. All results of the presented...
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Electronic transition dipole moment functions of the third singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the third singlet Sigma gerade plus (3sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the third triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the third triplet Sigma ungerade plus (3tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fourth triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fourth triplet Sigma ungerade plus (4tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fourth singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fourth singlet Sigma gerade plus (4sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the second singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second singlet Sigma gerade plus (2sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fifth singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fifth singlet Sigma gerade plus (5sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the third singlet Sigma ungerade plus and third triplet Sigma gerade plus states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the third singlet Sigma ungerade plus (3sSu+) and third triplet Sigma gerade plus (3tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
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Electronic transition dipole moment functions of the second singlet Pi gerade and second triplet Pi gerade states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second singlet Pi gerade (2sPg) and second triplet Pi gerade (2tPg) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs have been obtained...
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Electronic transition dipole moment functions of the fifth triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fifth triplet Sigma ungerade plus (5tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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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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Outdoor photographic documentation of the Dominican Church (The Shrine of Our Lady of Succor to the Faithful) in Oświęcim (Małopolskie Voivodeship)
Open Research DataThe dataset contains images of the Dominican Church (contemporary The Shrine of Our Lady of Succor to the Faithful) in Oświęcim (Małopolskie Voivodeship). The church was built in the first half of the 14th century. In the first half of the 19th century, the church was ruined and turned into a warehouse, then fell into disrepair. The dataset contains...
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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...
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Euilibrium composition of CH4-CO2-CO-H2-H2O-C system under various compositions syngas methanation with 20vol.% 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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Determination of flow properties of a serial connection of two pneumatic elements with (C=2.0, b=0.11) and (C=5.7, b=0.32) from changes in air pressure in a tank being emptied
Open Research DataThe 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 two directional control valves arranged in-line. Four test configurations were used: (1) being emptied tank -> the first DCV -> ambient atmosphere, (2) being emptied...
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Determination of flow properties of a serial connection of two pneumatic elements with (C=2.4, b=0.26) and (C=2.1, b=0.14) from changes in air pressure in a tank being emptied
Open Research DataThe 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 two directional control valves arranged in-line. Four test configurations were used: (1) being emptied tank -> the first DCV -> ambient atmosphere, (2) being emptied...
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Determination of flow properties of a serial connection of two pneumatic elements with (C=2.1, b=0.14) and (C=5.7, b=0.32) from changes in air pressure in a tank being emptied
Open Research DataThe 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 two directional control valves arranged in-line. Four test configurations were used: (1) being emptied tank -> the first DCV -> ambient atmosphere, (2) being emptied...
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Determination of flow properties of a serial connection of two pneumatic elements with (C=2.0, b=0.11) and (C=2.1, b=0.14) from changes in air pressure in a tank being emptied
Open Research DataThe 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 two directional control valves arranged in-line. Four test configurations were used: (1) being emptied tank -> the first DCV -> ambient atmosphere, (2) being emptied...
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Determination of flow properties of a serial connection of two pneumatic elements with (C=5.5, b=0.37) and (C=5.7, b=0.32) from changes in air pressure in a tank being emptied
Open Research DataThe 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 two directional control valves arranged in-line. Four test configurations were used: (1) being emptied tank -> the first DCV -> ambient atmosphere, (2) being emptied...
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Determination of flow properties of a serial connection of two pneumatic elements with (C=2.1, b=0.14) and (C=5.5, b=0.37) from changes in air pressure in a tank being emptied
Open Research DataThe 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 two directional control valves arranged in-line. Four test configurations were used: (1) being emptied tank -> the first DCV -> ambient atmosphere, (2) being emptied...
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Determination of flow properties of a serial connection of two pneumatic elements with (C=2.0, b=0.11) and (C=5.5, b=0.37) from changes in air pressure in a tank being emptied
Open Research DataThe 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 two directional control valves arranged in-line. Four test configurations were used: (1) being emptied tank -> the first DCV -> ambient atmosphere, (2) being emptied...
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Determination of flow properties of a serial connection of two pneumatic elements with (C=2.8, b=0.25) and (C=2.0, b=0.11) from changes in air pressure in a tank being emptied
Open Research DataThe 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 two directional control valves arranged in-line. Four test configurations were used: (1) being emptied tank -> the first DCV -> ambient atmosphere, (2) being emptied...
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Determination of flow properties of a serial connection of two pneumatic elements with (C=2.8, b=0.25) and (C=2.1, b=0.14) from changes in air pressure in a tank being emptied
Open Research DataThe 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 two directional control valves arranged in-line. Four test configurations were used: (1) being emptied tank -> the first DCV -> ambient atmosphere, (2) being emptied...
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Determination of flow properties of a serial connection of two pneumatic elements with (C=2.8, b=0.25) and (C=5.5, b=0.37) from changes in air pressure in a tank being emptied
Open Research DataThe 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 two directional control valves arranged in-line. Four test configurations were used: (1) being emptied tank -> the first DCV -> ambient atmosphere, (2) being emptied...
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Determination of flow properties of a serial connection of two pneumatic elements with (C=2.4, b=0.26) and (C=2.0, b=0.11) from changes in air pressure in a tank being emptied
Open Research DataThe 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 two directional control valves arranged in-line. Four test configurations were used: (1) being emptied tank -> the first DCV -> ambient atmosphere, (2) being emptied...
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Determination of flow properties of a serial connection of two pneumatic elements with (C=2.4, b=0.26) and (C=5.7, b=0.32) from changes in air pressure in a tank being emptied
Open Research DataThe 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 two directional control valves arranged in-line. Four test configurations were used: (1) being emptied tank -> the first DCV -> ambient atmosphere, (2) being emptied...
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Determination of flow properties of a serial connection of two pneumatic elements with (C=2.8, b=0.25) and (C=5.7, b=0.32) from changes in air pressure in a tank being emptied
Open Research DataThe 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 two directional control valves arranged in-line. Four test configurations were used: (1) being emptied tank -> the first DCV -> ambient atmosphere, (2) being emptied...
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Determination of flow properties of a serial connection of two pneumatic elements with (C=2.4, b=0.26) and (C=5.5, b=0.37) from changes in air pressure in a tank being emptied
Open Research DataThe 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 two directional control valves arranged in-line. Four test configurations were used: (1) being emptied tank -> the first DCV -> ambient atmosphere, (2) being emptied...