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Search results for: MOLECULAR-ORBITAL METHODS
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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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Autocorrelation function for the chosen effective potential of the diatomic silver anion
Open Research DataThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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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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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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Analytical data on molecular umbrella: cispentacin and molecular umbrella: fluorescent probe conjugates
Open Research DataAnalytical data (NMR, MS, FTIR) for nine conjugates of molecular umbrella with cispentacin, Lys(Mca) or Nap-NH2. The conjugates have been rationally designed as potential antifungal agents. 1H NMR and 13C NMR spectra were obtained at 500 MHz Varian Unity Plus spectrometer and the deuterated solvents were used as internal locks. High-resolution mass...
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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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Molecular differences in mitochondrial DNA (mtDNA) genomes of dogs with malignant mammary tumours
Open Research DataThe aim of this study was to determine molecular defects in mitochondrial DNA with the use of large-scale genome analysis in malignant canine mammary gland tumours and indicate whether these changes were linked with the carcinogenesis process. With the use of the NGS technology, we sequenced 27 samples of mtDNA isolated from blood and tumours obtained...
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Nuclear Magnetic Resonance data for the synthesis of esterase cleavable antifungal conjugates containing fatty acids as molecular carriers
Open Research DataNMR data for novel organic compounds - conjugates composed of C2-18 fatty acid (FA) residues as a molecular carrier and 5-fluorocytosine (5-FC) as an active agent, released upon the action of intracellular esterases on the ester bond between FA and “trimethyl lock” intramolecular linker.
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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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Influence of bio-polyols with different molecular weight on properites of PUR-PIR foams
Open Research DataThis work attempts to validate the possibility of replacing petrochemical polyols with previously synthesized bio-polyols and their impact on the structure and properties of rigid polyurethane-polyisocyanurate (PUR-PIR). The influence of bio-polyols addition on foam properties was investigated by mechanical testing, Fourier transform infrared spectroscopy...
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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 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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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 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.
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The loop impedance measurement
Open Research DataThe loop impedance measurement
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The XRD diffraction patterns of LSCNT sintered at various temperatures
Open Research DataThe dataset includes XRD diffraction patterns of La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-s sintered at various temperatures under air atmosphere for 12 h. Samples were produced using aqueous soft chemistry methods (Pechini).
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The XRD diffraction patterns of La0.3Sr0.6Ce0.1Ni0.1W0.9O3-s precursor calcined under air atmosphere
Open Research DataThe dataset includes XRD patterns of La0.3Sr0.6Ce0.1Ni0.1W0.9O3-s precursor gel prepared using wet chemistry methods, namely modified Pechini route. The powders were calcined at 550oC for 5 h in air.
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The XRD diffraction patterns of La0.3Sr0.6Ce0.1Ni0.1Mo0.9O3-s precursor calcined under air atmosphere
Open Research DataThe dataset includes XRD patterns of La0.3Sr0.6Ce0.1Ni0.1Mo0.9O3-s precursor gel prepared using wet chemistry methods, namely modified Pechini route. The powders were calcined at 550oC for 5 h in air.
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The XRD diffraction patterns of La0.3Sr0.6Ce0.1Ni0.1W0.45Mo0.45O3-s precursor calcined under air atmosphere
Open Research DataThe dataset includes XRD patterns of La0.3Sr0.6Ce0.1Ni0.1W0.45Mo0.45O3-s precursor gel prepared using wet chemistry methods, namely modified Pechini route. The powders were calcined at 550oC for 5 h in air.
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The XRD diffraction patterns of LSCNT of different A site nonstoichiometry
Open Research DataThe dataset includes XRD diffraction patterns of La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-s and La0.3Sr0.6Ce0.1Ni0.1Ti0.9O3-s sintered at 1200oC under air atmosphere for 12 h. Samples were produced using aqueous soft chemistry methods (Pechini).
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The XRD diffraction patterns of Ce(Gd,Pr)O2-s samples
Open Research DataThe dataset includes XRD diffraction patterns of Ce0.8Gd0.2O2-s and Ce0.8Pr0.2O2-s sintered at 600oC under air atmosphere for 4 h. Samples were produced using aqueous soft chemistry methods (Pechini).
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The XRD diffraction patterns of La0.3Sr0.6Ce0.1Ni0.1Mo0.9O3-s powder calcined at 800oC in H2
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 H2. Pure perovskite phase was formed
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The effect of raw material type on endotoxin content .
Open Research DataThe datasets contain the results of determining the effect of raw material type 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. Beckmann-Kenko sodium alginate and Chemat sodium salt of alginic acid were used for the assays....
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The SEM images of LSCNT reduced at 900 degrees C under H2
Open Research DataThe dataset includes SEM image of La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-s sintered at 1200oC under air atmosphere for 12 h and reduced at 900oC under H2 for 10 h. Samples were produced using aqueous soft chemistry methods (Pechini).
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The SEM images of LSCNT reduced at 800 degrees C under H2
Open Research DataThe dataset includes SEM images of La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-s sintered at 1200oC under air atmosphere for 12 h and reduced at 800oC under H2 for 10 h. Samples were produced using aqueous soft chemistry methods (Pechini).
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The SEM images of LSCNT reduced at 1000 degrees C under H2
Open Research DataThe dataset includes SEM images of La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-s sintered at 1200oC under air atmosphere for 12 h and reduced at 1000oC under H2 for 10 h. Samples were produced using aqueous soft chemistry methods (Pechini).
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The SEM images of LSCNT sintered at 1200 degrees C in air
Open Research DataThe dataset includes SEM images of La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-s sintered at 1200oC under air atmosphere for 12 h. Samples were produced using aqueous soft chemistry methods (Pechini). The grain structure can be seen on higher resolution image.
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BET (Brunauer-Emmett-Teller) surface area analysis of titanium dioxide coated nickel foams
Open Research DataThe data are presented for the BET surface results of nickel foams coated with titanium dioxide and heated 400, 500 and 600 degrees Celsius in an argon atmosphere. N2 sorption was performed at 77 K pore size distribution was determined by BJH and DFT methods.
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This dataset contains results of our investigation aiming in determination of antioxidant potential of the propolis extract produced in our laboratory.
Open Research DataThis dataset contains results of our investigation aiming in determination of antioxidant potential of the propolis extract produced in our laboratory. The propolis samples were delivered by Polish beekeepers. DPPH and FREAP methods were used. Moreover, total phenolic contents in the extracts were determined.
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Simultaneous measurements of ECG, body Impedance and temperature
Open Research DataThe data are complementary part of the experiment designed to demonstrate how to use the network protocols to transmit medical data. The dataset contains biomedical signals of ECG, Impedanc and temperature acquired simultaneously. The data allow students to become familiar with data acquisition methods (simulate data transmission by medical device over...
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DES - polarity, pH and antioxidant potential
Open Research DataThis physicochemical properties of selected deep eutectic solvents (DES) were tested. Polarity is important for extraction efficiency. The values of pH can importantly affect growing of bacteria and yeasts strains. Total phenolic content, DPPH and FRAP methods were used for determination of antioxidant potential of the extract produced with DES.
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Personal income tax - tax scales in 1992–2019
Open Research DataThe tax rate is the ratio (usually expressed as a percentage) at which a business or person is taxed. There are several methods used to present a tax rate: statory, average, marginal, and effective. These rates can also be presented using different definitions applied to a tax base: inclusive and exclusive.
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Sensory analysis of confectionery products.
Open Research DataThe data set presents the results of the sensory analysis of confectionery products, which was carried out by the sensory profiling analysis method based on the PN-ISO 11035: 1999 standard – “Sensory analysis - Identification and selection of descriptors for determining the sensory profile using multivariate methods”. The method was used to evaluate...
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Sensory analysis of bread samples with the addition of beetroot
Open Research DataThe data set presents the results of the sensory analysis of bread samples with the addition of beetroot, which was carried out by the sensory profiling analysis method based on the PN-ISO 11035: 1999 standard – “Sensory analysis - Identification and selection of descriptors for determining the sensory profile using multivariate methods”. The method...
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Determination of changes in viscosity of chitosan solutions depending on shear rate.
Open Research DataThe rheological characteristics of chitosan solutions were based on viscosity measurements using a Brookfield viscometer, using LV SC4 - 25 spindles and shear rates from 4 to 53 s-1 (Fig. 1). Chitosan solutions with different molecular weights (low, medium and high) were prepared in concentrations from 1.5 to 3.0% in 0.5M acetic acid. The data allowed...
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Valorization of bio-based polyols synthesized via biomass liquefaction
Open Research DataAs the properties of polyols have a huge impact on the properties of manufactured polyurethanes, this study aims to determine the influence of polyethylene glycols with different molecular masses on the course of the biomass liquefaction process and bio-polyol properties. The obtained polyols were characterized by rheological studies. To confirm the...
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BET specific surface area measurements of silica-coated bismuth oxide (Bi2O3)/gadolinium oxide (Gd2O3) core-shell structures
Open Research DataThe BET specific surface area was measured using an N2 adsorption/desorption isotherm (Micromeritics ASAP 2460, Norcross, GA, USA).
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The AFM micrographs of pitting corrosion evolution on high-alloy steel 1.4301
Open Research DataThe dataset contains the results of topographic imaging of high-alloy stainless steel 1.4301 on which the pitting corrosion process was induced by electrochemical methods. The study of the effects of a local attack allows for conclusions about the intensity and mechanism of this type of corrosion. The file contains atomic force microscopy (AFM) data...
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Raman spectra for pyrolized natural compounds
Open Research DataThe presented data showcases the results of Raman spectroscopy analysis conducted on pyrolyzed natural compounds both with and without the inclusion of graphene. The study delved into four specific compounds: methylcellulose with lysine (ML), methylcellulose with lysine-graphene composite (MLG), algae (A), and algae-graphene composite (AG). Raman spectra...
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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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XPS investigations of tge tin/tin oxides - CNT composites
Open Research DataThe composite of tin/tin oxide nanoparticles with graphene oxide and CMC based on laser ablation technique as an electrode material for energy storage devices were manufactured. The material exhibited a three-dimensional conducting graphene oxide network decorated with tin or tin oxide nanoparticles. The presence of tin/tin oxide in composites was...