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Wyniki wyszukiwania dla: computational chemical physics
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Tables of Physical and Chemical Constants
Dane BadawczeFile contains short tables of physical and chemical constants that might be of use during the physics laboratory classes run in the Institute of Naval Architecture and Ocean Engineering.
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Dane BadawczeThe 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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Total Ionization Cross Sections of Selected Amino Acids
Dane BadawczeThe data set contains tabulated values of cross-sections for a single electron-impact ionization of selected amino acids (glycine, alanine, phenylalanine, proline and tryptophan) calculated using binary-encouter-Bethe method. The data have been published in graphical form (figure 1) in the following paperA.M. Sheer, P. Mozejko, G.A. Gallup, P.D. Burrow...
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Spin-Orbit Coupling Matrix Elements in the KRb Molecule
Dane BadawczeThe allowed 190 spin-orbit coupling (SOC) matrix elements have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. These SOCs are needed for investigations of areas connected with classical spectroscopy, deperturbation analysis of the observed spectra, atom-molecule and molecule-molecule...
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Chemical composition of V2O5 nanorods
Dane BadawczeThe DataSet contains the chemical compositions of the V2O5 nanorods on a silicon substrate. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The As-prepared thin films were annealed at 600C under a synthetic air atmosphere.
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The chemical and mechanical pressure influence on chromium luminescence
Dane BadawczeIn this study, we aim to compare the changes in the luminescence properties of Ga2O3:Cr3+ modified by Al or Sc ion substitution (chemical pressure) and hydrostatic pressure. We find the same behavior for Ga2–xAlxO3:Cr3+ and different behavior for Ga2–xScxO3:Cr3+ in terms of the optical properties under chemical and mechanical pressure. We consider Al...
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Chemical composition analysis of the LSNO ceramics
Dane BadawczeThe chemical composition of a series of La-Sb-Nb-O ceramics manufactured by the solid-phase reaction method was analyzed. The samples with a various antimony content were measured by XPS method (OmicronNanotechnology UHV system). Analysis confirmed presence of elements: La, Sb, Nb.
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Chemical properties of bismuth telluride – carbon composites.
Dane BadawczeCarbon nanotubes and amorphous carbon have been introduced into bismuth telluride matrix (in 0.15 and 0.30 wt % ratio) in order to investigate influence of carbon on composite’s thermoelectric properties. Composites with well-dispersed additives have been obtained by sonication and ball-milling. Chemical composition of materials was confirmed by XPS...
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Polymers doped by Ca or P. Chemical composition investigations
Dane BadawczeThe calcium and phosphorus doped polyurethane polymers (PU) were analyzed by XPS method. A series of samples with various content of Ca and P dopand - from 0% up to 21%) were selected for measutements. The chemical composition and valence state of elements were measurements using OmicronNatechnology UHV system wih Argus hemispherical photoelectron...
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Measurements of the chemical composition of LTO:Cu powders
Dane BadawczeLithium titanate doped by copper was measured by X-ray photoemission spectroscopy (XPS). For sol-gel synthesis lithium acetate dehydrate and titanium (IV) butoxide 97% and copper (II) nitrate from Alfa Aesar were used as a reagents. Cu precursor was added in the proper weight to get an x index equal 0, 0.1 and 0.2. In the first step lithium acetate...
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Chemical investigations of the MoO3 doped by K films deposited FTO
Dane BadawczeMoO3 thin films were synthesized via thermal annealing of thin, metallic Mo films deposited onto the FTO substrate using a magnetron sputtering system. The influence of photointercalation of alkali metal cation (K+) into the MoO3 structure on the photoelectrochemical properties of the molybdenum trioxide films was investigated. The chemical characterisation...
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Depth profile of the chemical composition of the Au-Ag multilayers
Dane BadawczeSilver and gold multilayers were deposited on a silicon substrate by magnetron sputtering method. Both type, Au and Ag thin films had 2 nm of thickness. Totally structure had thickness of 6 nm (Au-Ag-Au). That prepared multilayers were measured by XPS method. To obtain a depth profile of chemical composition, an Argon ion (Ar+) gun was used for etching...
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bio-based polyester polyols - chemical structure of Miniatura 4 proper samples
Dane BadawczePresented results are related with project MINIATURA 4 realization. At the document, the chemical structure of bio-based polyester polyols (poly(propylene-co-propan-1,2,3-triol succinate)s) are presented as analysis of FTIR and H NMR spectroscopy.
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The results of physico – chemical and microbiological testing of watercourses around the municipality of Gdańsk in 2009
Dane BadawczeThe dataset contains the results of a bacteriological and physico-chemical study of watercourses waters within the administrative boundaries of Gdańsk city in 2009. The examined material consisted of water samples collected from 16 watercourses within the administrative boundaries of Gdańsk, Poland.
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The results of physico – chemical and microbiological testing of watercourses around the municipality of Gdańsk in 2011
Dane BadawczeThe dataset contains the results of a bacteriological and physico-chemical study of watercourses waters within the administrative boundaries of Gdańsk city in 2011. The examined material consisted of water samples collected from 16 watercourses within the administrative boundaries of Gdańsk, Poland.
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The results of physico – chemical and microbiological testing of watercourses around the municipality of Gdańsk in 2009
Dane BadawczeThe dataset contains the results of a bacteriological and physico-chemical study of watercourses waters within the administrative boundaries of Gdańsk city in 2009. The examined material consisted of water samples collected from 16 watercourses within the administrative boundaries of Gdańsk, Poland.
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The results of physico – chemical and microbiological testing of watercourses around the municipality of Gdańsk in 2010
Dane BadawczeThe dataset contains the results of a bacteriological and physico-chemical study of watercourses waters within the administrative boundaries of Gdańsk city in 2010. The examined material consisted of water samples collected from 16 watercourses within the administrative boundaries of Gdańsk, Poland.
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The results of physico – chemical and microbiological testing of watercourses around the municipality of Gdańsk in 2005
Dane BadawczeThe dataset contains the results of a bacteriological and physico-chemical study of watercourses waters within the administrative boundaries of Gdańsk city in 2005. The examined material consisted of water samples collected from 15 watercourses within the administrative boundaries of Gdańsk, Poland.
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The results of physico – chemical and microbiological testing of watercourses around the municipality of Gdańsk in 2004
Dane BadawczeThe dataset contains the results of a bacteriological and physico-chemical study of watercourses waters within the administrative boundaries of Gdańsk city in 2004. The examined material consisted of water samples collected from 15 watercourses within the administrative boundaries of Gdańsk, Poland.
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The results of physico – chemical and microbiological testing of watercourses around the municipality of Gdańsk in 2003
Dane BadawczeThe dataset contains the results of a bacteriological and physico-chemical study of watercourses waters within the administrative boundaries of Gdańsk city in 2003. The examined material consisted of water samples collected from 14 watercourses within the administrative boundaries of Gdańsk, Poland.
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The results of physico – chemical monitoring of watercourses around the municipality of Gdańsk in 2016
Dane BadawczeThe dataset contains the results of a physico-chemical study of watercourses waters within the administrative boundaries of Gdańsk city in 2016. The examined material consisted of water samples collected from 16 watercourses (5 rivers, 6 streams, 2 storm water sewers, 1 artificial canal, 1 artificial arm of a river and 1 drainage trench) flowing directly...
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Chemical and structural studies of screen-printed carbon electrodes (SPCE) with boron-doped diamond foils
Dane BadawczeThis dataset contains chemical analyses and structural studies by XPS and Raman spectroscopy, carried out for SPCE containing boron-doped diamond BDD foils done with scanning electron microscope. Different points for XPS analysis mark different electrode spots: A) working electrode, B) reference electrode, C) counter electrode, D) pads.
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Chemical composition of tellurium oxides thin films deposited by magnetron sputtering method
Dane BadawczeThin films were prepared by radio frequency reactive magnetron sputtering technique. Metallic Te target was sputtered for about 45 min in argon-oxygen atmosphere what resulted in 300 nm film thickness deposition. The pressure in the chamber was below 0.2 Pa and substrate was heated at 200 °C. The distance between sputtered target and the Corning 1737...
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Chemical composition of La-Sr-Ce-Ni-Ti ceramics material measured by XPS method
Dane BadawczeLa-Sr-Ce-Ni-Ti (LSCNT) based ceramics sample was manufactured by standard solid state reaction.Prepared powder was pressed into pilled and sintered in a furnace in air atmosphere for 10h. Annealing temperature was 1200 Celsius degree. To calculate chemical composition and determine valence states of the elements, X-Ray photoemission spectroscopy (XPS)...
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Imaging and chemical investigation of silver coating
Dane BadawczeThe recovery of silver from materials such as plates, still used in clinical radiography [1], or scrap jewelery is still very popular. The subject of the research, part of which was microscopic imaging, was to recreate the behavior of an electrochemically deposited silver coating. The copper electrodes were covered with a layer of silver obtained from...
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Depth chemical profile in a CeIr3 sample
Dane BadawczeThe polycrystalline sample of CeIr3 used in the present studies was synthesized by arc-melting cerium (4N) and iridium (3N5) in an arc furnace on a water-cooled copper hearth using a tungsten electrode under a high purity argon atmosphere. A piece of zirconium was used as an oxygen getter. First, a button of Ir was prepared by arc-melting the iridium...
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Chemical analysis of the Au-Ag nanoaloys
Dane BadawczeThe nanostructures of AuAg nanoalloys were prepared by sequential sputtering of gold and silver thin films. Single layer thickness was usually 2.8 nm were deosted by magnetron sputtering method in a Ar plasma. As deposited layers were annealed in Ar atmosphere at 550 degress for 15 minutes. For XPS measurements five samples were selected: pure gold...
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Analysis of the chemical composition of MnO-B2O3 glass
Dane BadawczeStructural and thermal properties of xMnO−(100−x)B2O3 (where x = 40, 50 and 60 mol%) glass samples have been investigated with the employment of various techniques. Fourier transform infrared spectroscopy results revealed the influence of MnO on glass matrix. Decrease of B–O bond-related band intensities has been observed. MnO addition was found to...
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Chemical investigation of the Al2O3 ultra-thin films
Dane BadawczeUltra-thin layers of oluminum oxide (Al2O3) were deposited by ALD method. Atomic layer deposition provides precise thickness control down to a single atomic layer. The precursors used were trimethylaluminum (Sigma-Aldrich) and purified water. The deposition of the atomic layer was carried out at 200 °C. Samples with a thickness of 2 and 8 nm of alumina...
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Influence of the annealing condictions on the chemical structure of LaBaGdCo ceramics
Dane BadawczeCeramic samples based on Barium, Lanthanum, Gadolinium and Cobaltium were produced by solid state reaction. After sintring in a furnance, samples were annealed at 300 Celsius degree in wet and dry atmosphere. Annealing takes 72h or 2h. Results of annealing were observed by X-Ray photoemission spectroscopy (XPS), OmicronNanotechnology. XPS analysis...
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Effect of particle size of aluminosilicate microspheres on the change of hydration heat of cement mortars and selected physical, chemical, and mechanical properties.
Dane BadawczeThis subject of the work is the study of selected properties of cement mortars containing two fractions of aluminosilicate microspheres with grain size in the range of 125 to 250 μm and from 250 to 500 μm. Mortar mixtures with ordinary Portland cement (OPC 42.5R) and three substitution rates of cement by microspheres, 1.5%, 3.5%, and 5.0%, were investigated....
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Graphene oxide thin films deposited on a PCB board - chemical analysis
Dane BadawczeGraphene oxides based films were measured by X-ray photoemission spectroscopy (XPS) method. TheXPS measurements were carried out with the Omicron NanoTechnology UHV equipment. The hemispherical spectrophotometer was equipped with a 128-channel collector. The XPS measurements were performed at room temperature at a pressure below 1.1 × 10−8 mBar. The...
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The influence of chitosan hydrogel cross-linking by agarose on coating physico-chemical properties
Dane BadawczeThis dataset contains various physicochemical analyses showing the effect of different concentration of chitosan and the cross-linking agent agarose. Each sample is labeled by C and A representing chitosan and agarose concentrations, respectively, while the exact amounts are depicted in the attached table. Fourier-transform infrared (FT-IR) spectroscopy...
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Study of the chemical state of Gd in a Ba-La-Gd-Co based ceramic
Dane BadawczeBarium, Lanthanum, Gadolinium and Cobaltium precursors were used for production of ceramic materials. Samples were produced by standard solid state reaction. Samples were annealed at 300 Celsius degree in wet and dry atmosphere. Annealing takes 72h or 2h. Results of annealing on a Gadolinum were observed by X-Ray photoemission spectroscopy (XPS), OmicronNanotechnology....
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Bio-based polyester polyols for polyurethane foams - chemical structure of reference sample
Dane BadawczePresented dataset includes the results of FTIR and H NMR spectroscopy of bio-based polyester polyol - poly(propylene succinate) (reference sample for materials obtained during MINIATURA 4 project realization).
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The XPS studies of the CB-PLA electrodes after different surface treatments (chemical, electrochemical, enzymatic)
Dane BadawczeThe dataset contains the Xray Photoelectron Spectroscopy results of the studies performed under different conditions of surface activation of the CB-PLA 3D printed electrodes. The activation was performed by hydrolysis in different solvents (DMF, 1M HCl, 1M NaOH), electrolysis in 1M NaOH, enzymatic treatment in polymerase or simultaneous electrolysis...
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Au nanoparticles identifiction with the use of AFM Volta potential mapping
Dane BadawczeThe specific physical, chemical and electrochemical electrical properties of gold nanoparticles have led to their extensive use as high-performance chemical and biochemical sensors. The described properties relate to surface plasmon resonance, fluorescence quenching or enhancement, high electrical conductivity and light scattering. The described nanoparticles...
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XPS analysis of strontium titanate ceramics
Dane BadawczeThe chemical composition of the strontium titanite doped with yttrium and iron ceramic samples was investigated. Samples of Y0.07Sr0.93Ti0.8Fe0.2 were prepared by solid phase reaction and sintered for 24 and 48 hours. Chemical composition was measured by UHV OmicronNanotechnology XPS system. The analysis confirmed the chemical composition of the ceramics...
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Depth XPS profile of vanadium pentoxide
Dane BadawczeVanadium pentoxide sample was manufactured by sol-gel method and deposited on a substrate by spin coating technique. To determine depth profile of chemical composition of thin film, etching by Argon ion gun was used. Thin film was etched three times. Chemical composition was measured by XPS method.
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Source code - AI models (MLM1-5 - series I-III - QNM opt)
Dane BadawczeSource code - AI models (MLM1-5 - series I-III - QNM opt) for the paper "Computational Complexity and Its Influence on Concrete Compressive Strength Prediction Capabilities of Machine Learning Models for Concrete Mix Design Support" accepted for publication.
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Thermal properties. DSC analysis of poly(xylitol sebacate-co-butylene sebacate) PXBS.
Dane BadawczeIn this work, a bio-based copolyester with good mechanical properties was synthesized andcharacterized in terms of structure, main properties and biodegradability Determining the chemicalstructure of such materials is important to understand their behavior and properties. Performingan extraction of insoluble cross-linked polymer using di erent solvents...
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An facile Fortran-95 algorithm to simulate complex instabilities in three-dimensional hyperbolic systems
Dane BadawczeIt is well know that the simulation of fractional systems is a difficult task from all points of view. In particular, the computer implementation of numerical algorithms to simulate fractional systems of partial differential equations in three dimensions is a hard task which has no been solved satisfactorily. Here, we provide a Fortran-95 code to solve...
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SEM image and EDS map of SrTi0.50Fe0.50O3-d porous electrode sintered at 800 °C
Dane BadawczeThis dataset contains image of the SrTi0.50Fe0.50O3-d porous electrode sintered at 800 °C with EDS map analysis results. This study were performed for better understanding the chemical composition of flat like structures that occurs in electrode. Images were obtained using a PhenomXL (Thermo Fisher Scientific, the Netherlands) scanning electron microscope...
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Top 10 Iran Export Goods in 2011
Dane BadawczeIn the structure of Iranian exports the dominant position are different types of fuel (including chemical industry products). The structure of imports is much more fragmented. Positions worth of consideration are machinery and equipment, steel, vehicles parts, cereals and food.
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Bacteriological and physicochemical monitoring of inland surface waters within the administrative boundaries of Gdańsk city in 2010
Dane BadawczeThe dataset containst the results of a bacteriological and physico-chemical study of inland surface waters within the administrative boundaries of Gdańsk city in 2010.The examined material consisted of water samples collected from four lakes located within the administrative boundaries of Gdańsk, Poland.
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Bacteriological and physicochemical monitoring of inland surface waters within the administrative boundaries of Gdańsk City in 2008
Dane BadawczeThe dataset containst the results of a bacteriological and physico-chemical study of inland surface waters within the administrative boundaries of Gdańsk city in 2008. The examined material consisted of water samples collected from four lakes located within the administrative boundaries of Gdańsk, Poland.
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Bacteriological and physicochemical monitoring of inland surface waters within the administrative boundaries of Gdańsk City in 2009
Dane BadawczeThe dataset containst the results of a bacteriological and physico-chemical study of inland surface waters within the administrative boundaries of Gdańsk city in 2009. The examined material consisted of water samples collected from four lakes located within the administrative boundaries of Gdańsk, Poland.
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Bacteriological and physicochemical monitoring of inland surface waters within the administrative boundaries of Gdańsk City in 2011
Dane BadawczeThe dataset containst the results of a bacteriological and physico-chemical study of inland surface waters within the administrative boundaries of Gdańsk city in 2011. The examined material consisted of water samples collected from four lakes located within the administrative boundaries of Gdańsk, Poland.
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Bacteriological and physicochemical monitoring of inland surface waters within the administrative boundaries of Gdańsk city in 2006
Dane BadawczeThe dataset containst the results of a bacteriological and physico-chemical study of inland surface waters within the administrative boundaries of Gdańsk city in 2006.
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Biofouling UF car wash
Dane BadawczePolyethersulfone (PES) membranes were used to separate wastewater from car washes containing bacteria.After the separation was completed, the UF installations were washed with chemical agents.The study examined how effectively these chemical agents remove bacterial contamination from the installation.P3 Ultrasil 11 alkaline solutions (pH = 12) were...