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Search results for: ab-initio methods
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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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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Open Research DataThe developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic...
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Optimization of the femtosecond laser impulse for excitation and the spin-orbit-mediated dissociation in the NaRb molecule
Open Research DataHigh accuracy ab initio potential energy curves (1tSigma+, 2sSigma+, 1tPi), electronic transition dipole moment function (1tSigma+ - 1tPi), and spin-orbit coupling (2sSigma+ - 1tPi) have been calculated for the NaRb molecule. The time-dependent excitation and dissociation processes in the polar alkali diatomic NaRb molecule and the quantum properties...
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Continuum orbitals in low energy scattering of electrons from Ar, Kr, Xe, Rn and Og atoms
Open Research DataThe dataset includes relativistic continuum electron wave functions (continuum orbitals, continuum spinors) for elastic scattering of electrons from Argon (Ar), Krypton (Kr), Xenon (Xe), Radon (Rn) and Oganesson (Og) atoms, calculated using the Multiconfiguration Dirac-Hartree-Fock method (MCDHF), at very low electron energies (0.0001 - 0.001 eV). Only...
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Communication methods at selected private universities in Gdańsk, Sopot and Gdynia in 2010
Open Research DataA university, including a private one, is an organization serving the environment. Therefore, a necessary condition (especially in today's market situation) is the development of cooperation between universities and the environment. Creating mutual relations between universities with the environment, belongs to an important area of activity of this...
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The XRD diffraction patterns of reduced LSCNT prepared using two methods and two sintering temperatures
Open Research DataThe dataset includes XRD diffraction patterns of La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-s produced using two methods, namely organic (citrate assisted) and Pechini sintered at 1000 or 1200oC under air atmosphere and reduced at 900 for 12 h in wet H2.
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The structure of 70(2Bi2O3-V2O5) - 30SrBO7 measured with X-ray diffraction and SEM methods
Open Research DataThe structure changes of 70(2Bi2O3-V2O5)-30SrB4O7 glass occurred during increase in temperature was measured by XRD and SEM.
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The structure of strontium–borate glass-ceramics containing crystalites of Bi2VO5.5. measured with X-ray diffraction and SEM methods
Open Research DataThe structure of strontium–borate glass-ceramics containing Bi2VO5.5 crystallites was measured by XRD and SEM.
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The influence of the distance of the pyrometer from the surface of the radiating object on the accuracy of measurements
Open Research DataDuring the COVID-19 epidemic, non-contact body temperature measurement has become very important. This dataset contain results of measurements of the four professional commercially available pyrometers. The CHY 314P, TM-F03B, TFA 31.1125 and Abatronic AB-8855 where tested in function of measuring distance from the surface of the radiating black body....
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Data from the survey on factors determining the employment of the Gdańsk University of Technology graduates’ in the opinion of entrepreneurs
Open Research DataThe dataset includes data from the survey on factors determining the employment of the Gdańsk University of Technology (GUT) graduates’ in the opinion of entrepreneurs. The survey was conducted in 2017. The research sample included 102 respondents representing various firms from Pomeranian Voivodship. The study concerned i.a. factors determining the...
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The effect of chitosan concentration and molecular weight on endotoxin content
Open Research DataThe dataset includes results to determine the effect of chitosan concentration and molecular weight on endotoxin content as well as the effect of purification methods. The endotoxin concentration was determined using the PyroGene Recombinant Factor C Endpoint Fluorescent Assay. Chitosan 0.6% in 0.1M glycolic acid from Chemat LMW, MMW, and HMW were used...
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The XRD diffraction patterns of La0.3Sr1.7Fe1.5Mo0.5O6 powder calcined at 1200oC in air
Open Research DataThe dataset includes XRD patterns of La0.3Sr1.7Fe1.5Mo0.5O6 powder prepared using wet chemistry methods, namely modified Pechini route. The powders were sintered at 1200oC for 12 h in air.
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The XRD diffraction patterns of Sr1.9Fe1.4Ni0.1Mo0.5O6 powder calcined at 1100oC in air
Open Research DataThe dataset includes XRD patterns of Sr1.9Fe1.4Ni0.1Mo0.5O6 powder prepared using wet chemistry methods, namely modified Pechini route. The powders were sintered at 1100oC for 12 h in air.
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The XRD diffraction patterns of Sr1.9Fe1.5Mo0.5O6 powder calcined at 1100oC in air
Open Research DataThe dataset includes XRD patterns of Sr1.9Fe1.5Mo0.5O6 powder prepared using wet chemistry methods, namely modified Pechini route. The powders were sintered at 1100oC for 12 h in air.
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The XRD diffraction patterns of Sr1.9Fe1.4Ni0.1Mo0.5O6 powder calcined at 1200oC in air
Open Research DataThe dataset includes XRD patterns of Sr1.9Fe1.4Ni0.1Mo0.5O6 powder prepared using wet chemistry methods, namely modified Pechini route. The powders were sintered at 1200oC for 12 h in air.
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The XRD diffraction patterns of Sr1.9Fe1.5Mo0.5O6 powder calcined at 1200oC in air
Open Research DataThe dataset includes XRD patterns of Sr1.9Fe1.5Mo0.5O6 powder prepared using wet chemistry methods, namely modified Pechini route. The powders were sintered at 1200oC for 12 h in air.
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The XRD diffraction patterns of La0.3Sr2Al0.1FeMoO6 powder calcined at 1200oC in air
Open Research DataThe dataset includes XRD patterns of La0.3Sr2Al0.1FeMoO6 powder prepared using wet chemistry methods, namely modified Pechini route. The powders were sintered at 1200oC for 12 h in air.
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The XRD diffraction patterns of Sr2Al0.1Fe1.4Mo0.5O6 powder calcined at 1100oC in air
Open Research DataThe dataset includes XRD patterns of Sr2Al0.1Fe1.4Mo0.5O6 powder prepared using wet chemistry methods, namely modified Pechini route. The powders were sintered at 1100oC for 12 h in air.
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The XRD diffraction patterns of La0.3Sr1.7Al0.1Fe1.5Mo0.5O6 powder calcined at 1100oC in air
Open Research DataThe dataset includes XRD patterns of La0.3Sr1.7Al0.1Fe1.5Mo0.5O6 powder prepared using wet chemistry methods, namely modified Pechini route. The powders were sintered at 1100oC for 12 h in air.
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The XRD diffraction patterns of La0.3Sr0.6Ce0.1Ni0.1Mo0.9O3-s powder calcined at 800oC in air
Open Research DataThe dataset includes XRD patterns of La0.3Sr0.6Ce0.1Ni0.1Mo0.9O3-s powder prepared using wet chemistry methods, namely modified Pechini route. The powders were sintered at 800oC for 12 h in air.