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Search results for: DFT+U
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Spectroscopy properties of 1,8-diazafluoren-9-one (DFO) in PVA polymer for different concentrations
Open Research DataSpectroscopy properties: absorption and fluorescence spectra of 1,8-diazafluoren-9-one (DFO) in PVA film for different concentrations of dye.
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Absorption and fluorescence spectra of 1,8-diazafluoren-9-one (DFO) in PVA polymer for different concentrations
Open Research DataAbsorption and fluorescence spectra of 1,8-diazafluoren-9-one (DFO) in PVA film for different concentrations of dye.
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Selection of the lambda parameter for DRT analysis of SrTi0.30Fe0.70O3-d oxygen electrode at 800 °C and 1% oxygen partial pressure
Open Research DataThis dataset contains results of selection of the lambda parameter for Distribution of Relaxation Times analysis results for symmetrical cell with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at 800 °C. EIS spectra were measured at 800 °C and 1% of oxygen partial pressure. Used lambdas: 5 x 10^(-3), 1 x 10^(-3), 5 x 10^(-4) and 1 x 10^(-4)....
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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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Results of EIS measuremnts and DRT analysis of SrTi0.30Fe0.70O3-d oxygen electrode at 800 °C and 1% oxygen partial pressure by using three R-CPE fiting elements
Open Research DataThis dataset contains electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for symmetrical cell with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at 800 °C. EIS spectra were measured at 800 °C and 1% of oxygen partial pressure. EIS and DRT spectra of simmulated three R-CPE elements from equivalent circuit,...
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Results of EIS measuremnts and DRT analysis of SrTi0.30Fe0.70O3-d oxygen electrode at 800 °C and 1% oxygen partial pressure by using two R-CPE fiting elements
Open Research DataThis dataset contains electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for symmetrical cell with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at 800 °C. EIS spectra were measured at 800 °C and 1% of oxygen partial pressure. EIS and DRT spectra of simmulated two R-CPE elements from equivalent circuit,...
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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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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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Raw data for the paper "Mutually polarizable QM/MM model with in situ optimized localized basis functions"
Open Research DataThis dataset contains raw data used to generate plots in the paper Mutually polarizable QM/MM model with in situ optimized localized basis functions. The paper is devoted to a second generation of the TINKTEP model -- an QM/MM approach combining linear-scaling DFT (ONETEP) and a polarizable force field (AMOEBA).
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Database of the estimations of the numbers of simplices of triangulation of some classical Lie groups
Open Research DataIt is know that any smooth manifold can be triangulated. The number of simplices of triangulation of a given manifold depends on its topological and combinatorial structure. The data consists of the lower bounds for the numbers of simplices of each dimension of any triangulation of classical Lie groups U(n), SU(n), Sp(n), and SO(n) for n up to 25. Each...
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Mechanical lithography in a polymer substrate using AFM in contact mode
Open Research DataMechanical lithography in a polymer substrate. Contact mode. NTEGRA Prima (NT-MDT) device. NSG 01 probe.
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The voltage across and current through the RC model object tested using pulse excitation in impedance spectroscopy measurement method
Open Research DataThe 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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Simulation of the weight averaging of pulse frequency modulated sensor output signal
Open Research DataThe aim of the research is investigation of the efficiency of weight averaging of pulse frequency modulated signal. It was shown that from the point of view of the reduction of the sampling error the best are polynomial weighing functions, for which the maximum of this component error decreases proportionally to the appropriate power of the number of...
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Electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for porous SrTi0.30Fe0.70O3-d oxygen electrode measured at 800 °C and 15% oxygen partial pressure
Open Research DataThis dataset contains electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for symmetrical cell with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at 800 °C. EIS spectra were measured at 800 °C and 15% of oxygen partial pressure. Spectra of two RCPE elements from equivalent circuit , are also included....
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Electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for porous SrTi0.30Fe0.70O3-d oxygen electrode measured at 700 °C and 100% oxygen partial pressure
Open Research DataThis dataset contains electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for symmetrical cell with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at 800 °C. EIS spectra were measured at 700 °C and 100% of oxygen partial pressure. Spectra of two RCPE elements from equivalent circuit , are also included....
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Electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for porous SrTi0.30Fe0.70O3-d oxygen electrode measured at 700 °C and 20% oxygen partial pressure
Open Research DataThis dataset contains electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for symmetrical cell with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at 800 °C. EIS spectra were measured at 700 °C and 20% of oxygen partial pressure. Spectra of two RCPE elements from equivalent circuit , are also included....
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Electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for porous SrTi0.30Fe0.70O3-d oxygen electrode measured at 700 °C and 5% oxygen partial pressure
Open Research DataThis dataset contains electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for symmetrical cell with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at 800 °C. EIS spectra were measured at 700 °C and 5% of oxygen partial pressure. Spectra of two RCPE elements from equivalent circuit , are also included. Results...
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Electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for porous SrTi0.30Fe0.70O3-d oxygen electrode measured at 600 °C and 15% oxygen partial pressure
Open Research DataThis dataset contains electrochemical impedance spectroscopy and Distribution of Relaxation Times results for symmetrical cell with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at 800 °C. EIS spectra were measured at 600 °C and 15% of oxygen partial pressure. Spectra of two RCPE elements from equivalent circuit , are also included. Results converted...
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Electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for porous SrTi0.30Fe0.70O3-d oxygen electrode measured at 700 °C and 15% oxygen partial pressure
Open Research DataThis dataset contains electrochemical impedance spectroscopy and Distribution of Relaxation Times analysis results for symmetrical cell with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at 800 °C. EIS spectra were measured at 700 °C and 15% of oxygen partial pressure. Spectra of two RCPE elements from equivalent circuit , are also included....
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Investigation of the thermal conductivity of λ gypsum using the hot wire method
Open Research DataAn experimental study was conducted to determine the thermal conductivity coefficient λ using the ‘hot wire’ method for a building material. Gypsum specimens measuring 400 x 60 x 50 mm were made for the experiment. Along the long axis of the model, an insulated resistance wire with a diameter of 0.2 mm was poured into the gypsum slurry in the centre...
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A Fortran-95 algorithm to solve the three-dimensional Higgs boson equation in the de Sitter space-time
Open Research DataA numerically efficient finite-difference technique for the solution of a fractional extension of the Higgs boson equation in the de Sitter space-time is designed. The model under investigation is a multidimensional equation with Riesz fractional derivatives of orders in (0,1)U(1,2], which considers a generalized potential and a time-dependent diffusion...
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The AC motor voltage and audible noise waveforms in ship’s electrical drive systems with frequency converters
Open Research DataThe presented dataset is part of research focusing on the impact of the ship's electrical drive systems with frequency converters on vibrations and the level of audible noise on ships.
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The surface of the sensor used in the analysis of odorous substances
Open Research DataHuman industrial activity usually leads to smaller or larger interference with the ecosystem, contributing to changes affecting the quality of life. An example may be the emission of gaseous substances, not necessarily toxic, but due to their intense smell, they can cause discomfort to people exposed to their inhalation. The problem is so important...
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Distribution of Relaxation Times analysis results of impedance of porous Sr0.86Ti0.65Fe0.35O3 oxygen electrode (sintered at 1000 °C) as a function of measuring temperature at 0.1% pO2
Open Research DataThis dataset contains results of Distribution of Relaxation Times analysis (DRT) of impedance of porous Sr0.86Ti0.65Fe0.35O3 oxygen electrode as a function of measuring temperature at 0.1% pO2. Electrode was sintered at 1000 °C and measured at different temperatures (800 °C, 750 °C, 700 °C).
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Distribution of Relaxation Times analysis results of impedance of porous Sr0.86Ti0.65Fe0.35O3 oxygen electrode (sintered at 1000 °C) as a function of oxygen partial pressure at 800 °C
Open Research DataThis dataset contains results of Distribution of Relaxation Times analysis (DRT) of impedance of porous Sr0.86Ti0.65Fe0.35O3 oxygen electrode as a function of oxygen partial pressure at 800 °C. Electrode was sintered at 1000 °C and measured at different oxygen partial pressures (10% pO2, 1% pO2, 0.1% pO2).
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Distribution of Relaxation Times analysis results of impedance measured in function of temperature on porous SrTi0.50Fe0.50O3-d oxygen electrode sintered at 800 °C
Open Research DataThis dataset contains results of Distribution of Relaxation Times analysis (DRT) of impedance of symmetrical cells with porous SrTi0.50Fe0.50O3-d oxygen electrodes sintered at 800 °C. Electrochemical impedance spectroscopy were measured at 800 °C; 750 °C and 700 °C (syntetic air). The DRTTools Matlab GUI, available from prof. Ciucci’s group, was used...
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Distribution of Relaxation Times analysis results of impedance measured in function of temperature on porous SrTi0.30Fe0.70O3-d oxygen electrode sintered at 800 °C
Open Research DataThis dataset contains results of Distribution of Relaxation Times analysis (DRT) of impedance of symmetrical cells with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at 800 °C. Electrochemical impedance spectroscopy were measured at 800 °C; 750 °C and 700 °C (syntetic air). The DRTTools Matlab GUI, available from prof. Ciucci’s group, was used...
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Distribution of Relaxation Times analysis results of impedance measured in function of temperature on porous SrTi0.65Fe0.35O3-d oxygen electrode sintered at 800 °C
Open Research DataThis dataset contains results of Distribution of Relaxation Times analysis (DRT) of impedance of symmetrical cells with porous SrTi0.65Fe0.35O3-d oxygen electrodes sintered at 800 °C. Electrochemical impedance spectroscopy were measured at 800 °C; 750 °C and 700 °C (syntetic air). The DRTTools Matlab GUI, available from prof. Ciucci’s group, was used...
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Distribution of Relaxation Times analysis results of impedance measured at 700 °C on porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at different temperatures
Open Research DataThis dataset contains results of Distribution of Relaxation Times analysis (DRT) of impedance of symmetrical cells with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at different temperatures (800 °C, 900 °C and 1000 °C). Electrochemical impedance spectroscopy were measured at 700 °C (syntetic air). The DRTTools Matlab GUI, available from prof....
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Distribution of Relaxation Times analysis results of impedance measured at 700 °C on porous SrTi0.50Fe0.50O3-d oxygen electrodes sintered at different temperatures
Open Research DataThis dataset contains results of Distribution of Relaxation Times analysis (DRT) of impedance of symmetrical cells with porous SrTi0.50Fe0.50O3-d oxygen electrodes sintered at different temperatures (800 °C, 900 °C and 1000 °C). Electrochemical impedance spectroscopy were measured at 700 °C (syntetic air). The DRTTools Matlab GUI, available from prof....
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Distribution of Relaxation Times analysis results of impedance measured at 700 °C on porous SrTi0.65Fe0.35O3-d oxygen electrodes sintered at different temperatures
Open Research DataThis dataset contains results of Distribution of Relaxation Times analysis (DRT) of impedance of symmetrical cells with porous SrTi0.65Fe0.35O3-d oxygen electrodes sintered at different temperatures (800 °C, 900 °C and 1000 °C). Electrochemical impedance spectroscopy were measured at 700 °C (syntetic air). The DRTTools Matlab GUI, available from prof....
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Electronic transition dipole moment functions of the first singlet Delta gerade and first triplet Delta ungerade states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Delta gerade (1sDg) and first triplet Delta ungerade (1tDu) 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 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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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 first singlet Sigma ungerade plus and first triplet Sigma gerade plus states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Sigma ungerade plus (1sSu+) and first triplet Sigma gerade plus (1tSg+) 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 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 first singlet Pi gerade and first triplet Pi gerade states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Pi gerade (1sPg) and first triplet Pi gerade (1tPg) 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 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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Electronic transition dipole moment functions of the first singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Sigma gerade plus (1sSg+) 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 first triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first triplet Sigma ungerade plus (1tSu+) 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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Magnetic field maps of an astable multivibrator in frequency range from 30 MHz to 3 GHz – spatial detection
Open Research DataThe data presents a result of near field measurements of electromagnetic emissions radiated from the PCB of a small electronic device. An efficient method of modelling the magnetic and electric field emissions is the measurements in the near field using electric and magnetic probes. The attached files contain magnetic field maps created on based measurements...
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Magnetic field maps of an astable multivibrator in frequency range from 100 kHz to 50 MHz
Open Research DataThe data presents a result of near field measurements of electromagnetic emissions radiated from the PCB of a small electronic device. An efficient method of modelling the magnetic and electric field emissions is the measurements in the near field using electric and magnetic probes. The attached files contain magnetic field maps created on based measurements...