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A versatile and convenient preparation of unsymmetrical diaryl disulfides
PublikacjaWe have developed a convenient method for the synthesis of unsymmetrical diaryl disulfides under mild conditions in excellent yields. The described method is based on the straightforward preparation of 5,5-dimethyl-2-thioxo-1,3,2-dioxaphosphorinane-2-sulfenyl bromide from readily available 5,5-dimethyl-2-thiolo-2-thioxo-1,3,2-dioxaphosphorinane or bis(5,5-dimethyl-2-thioxo-1,3,2-dioxaphosphorinan-2-yl) disulfide. The unsymmetrical...
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Incorporation of nitrogen in diamond films – A new way of tuning parameters for optical passive elements
PublikacjaThis paper investigates the impact of nitrogen incorporation in diamond films for the construction of an interferometric sensor to measure displacement. Diamond films with different nitrogen levels (0–5%) were deposited on silicon substrates by microwave plasma enhanced chemical vapor deposition. The structural characteristics of these samples are characterized using scanning electron microscopy (SEM), atomic force microscopy (AFM), confocal...
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Anisotropic, multiband, and strong-coupling superconductivity of the Pb0.64Bi0.36 alloy
PublikacjaThis paper presents theoretical and experimental studies on the superconductivity of Pb0.64Bi0.36 alloy, which is a prototype of strongly coupled superconductors and exhibits one of the strongest coupling under ambient pressure among the materials studied so far. The critical temperature, the specific heat in the superconducting state, and the magnetic critical fields are experimentally determined. Deviations from the single-gap...
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Manganese(II) tri-tert-butoxysilanethiolate complexes with imidazole based coligands. A neutral complex with four independent ligands and MNOS2 core (M=Mn) related to the liver alcohol dehydrogenase catalytic center (M=Zn)
PublikacjaReakcja silanotiolanu manganu(II) z imidazolem oraz dwiema jego metylowymi pochodnymi prowadzi do uzyskania kompleksów heteroleptycznych o różnym typie. Gdy do syntez wykorzystano 2-metyloimidazol uzyskano związek zawierający w komórce elementarnej dwie różniące się od siebie cząsteczki, powiązane wiązaniami wodorowymi typu N-H…S. W jednej z tych molekuł centralny atom manganu jest skoordynowany z czterema ligandami: dwoma podstawnikami...
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Analytical eco-scale for assessing the greenness of analytical procedures
PublikacjaWe propose the analytical eco-scale as a novel comprehensive approach to evaluating the greenness of analytical methodology. It is based on assigning penalty points to parameters of an analytical process that are not in agreement with the ideal green analysis. This approach compares different parameters and different steps of the analytical process. Traditional green chemistry metrics 9e.g. Atom Economy, E-factor and Reaction Mass...
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Production of singlet oxygen atoms by photodissociation of oxywater
PublikacjaQuantum chemical calculations are reported for the energies of the few lowest electronic singlet states of oxywater along dissociation of the oxygen-oxygen bond into water and singlet oxygen using multistate multireference second-order Møller–Plesset perturbation theory. We compute an energy of 21 kcal/mol to remove one oxygen atom in the lowest singlet state. The two lowest excited singlet states have vertical excitation energies...
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Efficient synthesis and antifungal investigation of nucleosides’ quaternary ammonium salt derivatives
PublikacjaQuaternary ammonium salts are a group of compounds with diverse biological properties, the most important of which are their antiviral, antibacterial, and antifungal activities. The quaternization reactions of 5'-O-tosyl derivatives of uridine and thymidine with triethylamine, trimethylamine, 4-(N ,N -dimethylamino)pyridine, 2-methylpyridine, and pyridine are described in this article. Two of the synthesized compounds are exceptional...
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Wpływ azotowania jarzeniowego i laserowego nadtapiania na odporność kawitacyjną stali X5CrNi18-10
PublikacjaNierdzewne stale austenityczne charakteryzują się doskonałą odpornością korozyjną, aczkolwiek niskimi właściwościami mechanicznymi. W wielu przypadkach ogranicza to ich eksploatację w warunkach przemysłowych. Ponadto, nierdzewne stale austenityczne są wrażliwe na korozję lokalną w obecności jonów halogenkowych. Technologie materiałowe, które dają potencjalne możliwości otrzymywania korzystnego wpływu na właściwości mechaniczne...
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Interaction of low energy electrons with formic acid monomer, dimer and trimer
PublikacjaConfigurations of the formic acid monomer, dimer and trimer are presented. We have calculated the total energies for these structures. We have considered also the negatively charged clusters and discussed the possible pathways of interaction of low energy electrons with monomers and clusters. Calculations have been executed using 6-311G** and 6-311++G** basis sets. The electron affinities of monomer and clusters are presented....
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Microstructure of barium-vanadate glasses
Dane BadawczeThe structure of barium-vanadate glasses was measured by SEM and XRD techniques. Samples of the composition of xBaO-(100-x)V2O5 where x= 30, 40 and 45 (in %mol) were prepared by the conventional melt quenching technique. Appropriate amounts of reagents: BaO (≥99.9%, P.P.H STANLAB Sp.J.) and V2O5 (≥99.9%, POCH) were thoroughly mixed in an agate mortar....
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Morphology and structure of ammonium vanadates synthesis by hydrothermal method
Dane BadawczeThe DataSet contains the XRD patterns, FTIR spectra, and scanning electron microscopy (SEM) micrographs of ammonium vanadates synthesis by hydrothermal method from different NH4VO3 precursors. The results reveal that a mixture of (NH4)V4O10xH2O and(NH4)0.76V4O10 was obtained for both precursors, however the contribution of each phase was different for...
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Ni-based compounds in multiwalled graphitic shell for electrocatalytic oxygen evolution reactions
Dane BadawczeThis study investigates Ni-based compounds (Ni, NiO, Ni3C) coated with a graphitic shell as electrocatalysts for the oxygen evolution reaction (OER). Electron paramagnetic resonance (EPR) and X-ray diffraction (XRD) are employed to identify the presence and contribution of Nickel ions (Ni0, Ni2+, Ni3+) and determine the phase composition. Electrochemical...
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Potential energy curves of LiCs dimer
Dane BadawczeThis data presents potential energy curves of LiCs dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron correlation. Dataset consists of 22 potential...
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SEM image and line EDS 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 line EDS analysis results. Images were obtained using a PhenomXL (Thermo Fisher Scientific, the Netherlands) scanning electron microscope (SEM) with an accelerating voltage of 20 kV in a high vacuum mode. The chemical compositions of the investigated powder...
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Potential energy curves of NaRb dimer
Dane BadawczeThis data presents potential energy curves of NaRb dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Core polarization potentials and MRCI method is used to describe electron correlation. Dataset consists of 18 potential energy curves of ground...
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SEM micrographs of the topography of Cu-Sn-TiO2 nanocomposite coatings
Dane BadawczeThe dataset contains the scanning electron microscopy (SEM) micrographs of nanocomposite Cu-Sn-TiO2 coatings electrodeposited from oxalic acid bath containing Cu and Sn salts as well as TiO2 nanoparticles under various treatments: mechanical stirring, ultrasonic or none. The details of the electrodeposition process are presented in the readme file attached...
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Analiza oddziaływań w kryształach związków zawierających w strukturze pierścień pirydynowy
PublikacjaMożliwość tworzenia się wiązań wodorowych jest kluczowym parametrem z punktu widzenia inżynierii kryształu, ponieważ wiązania wodorowe mają bezpośredni wpływ na strukturę oraz trwałość sieci krystalicznej. Głównym celem niniejszej rozprawy doktorskiej była analiza porównawcza wiązań wodorowych występujących w układach, zawierających w strukturze pierścień pirydynowy. Badane układy podzielono na: (1) układy ze związkami krzemosiarkowymi...
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The influence of nanostructures size on V2O5 electrochemical properties as cathode materials for lithium ion battery
PublikacjaIn this paper, V2O5 nanostructures with a size depending on the annealing temperature are successfully synthesized by a sol-gel method. The crystal structure and morphology of samples are characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), selected area electron diffraction (SEAD) and scanning electron microscopy (SEM), respectively. Electrochemical testing such...
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Incorporation of nitrogen in diamond films - A new way of tuning parameters for optical passive elements
PublikacjaThis paper investigates the impact of nitrogen incorporation in diamond films for the construction of an interferometric sensor to measure displacement. Diamond films with different nitrogen levels (0–5%) were deposited on silicon substrates by microwave plasma enhanced chemical vapor deposition. The structural characteristics of these samples are characterized using scanning electron microscopy (SEM), atomic force microscopy...
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Thermal Instability of Gold Thin Films
PublikacjaThe disintegration of a continuous metallic thin film leads to the formation of isolated islands, which can be used for the preparation of plasmonic structures. The transformation mechanism is driven by a thermally accelerated diffusion that leads to the minimalization of surface free energy in the system. In this paper, we report the results of our study on the disintegration of gold thin film and the formation of nanoislands...
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Syntheses and crystal structures of lithium derivatives of diphosphanes R2P-P(SiMe3)Li·3L, R = Ph, iPr and iPr2N, L = THF or DME
PublikacjaW wyniku reakcji R2P-P(SiMe3)2 z BuLi w THF lub DME powstają pochodne litowe difosfanów R2P-P(SiMe3)Li·3L. Dla R = iPr oraz iPr2N powstają sole R2P-P(SiMe3)Li·3THF, w których atom litu jest czterokrotnie koordynowany a dla R = Ph powstaje sól [Li·3DME]+[Ph2P-PSiMe3]-, która posiada budowę jonową. W reakcji BuLi z Ph2P-P(SiMe3)2 powstają znaczne ilości produktów ubocznych: Ph2P-PPh2 i LiP(SiMe3)2.
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Hydrogen migration in formation of NH(A3Π) radicals via superexcited states in photodissociation of isoxazole molecules
PublikacjaFormation of the excited NH(A 3Π) free radicals in the photodissociation of isoxazole (C3H3NO) molecules has been studied over the 14-22 eV energy range using photon-induced fluorescence spectroscopy. The NH(A 3Π) is produced through excitation of the isoxazole molecules into higher-lying superexcited states. Observation of the NH radical, which is not a structural unit of the isoxazole molecule, corroborates the hydrogen atom...
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Simple method for preparation of Dialkyl (2,3-dihydro-1,3-thiazol-2-yl)-phosphonates
PublikacjaAbstract A simple synthesis of dialkyl (2,3-dihydro-1,3-thiazol-2-yl)-phosphonates from thiazoliumsalts and trialkyl phosphites is described. The series of dialkyl (2,3-dihydro-1,3-thiazol-2-yl)-phosphonates with various substituents in positions 3, 4, and 5 of the thiazole ring wereprepared. However, only phosphonates with an aryl on the nitrogen atom were stable enoughfor chromatographic purification, although all the new phosphonates...
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9-(Trichloroacetylimino)acridine monohydrate
PublikacjaThe title compound, alternatively called N-acridin-9(10H)-ylidene-2,2,2-trichloroacetamide monohydrate, C15H9Cl3N2O·H2O, crystallizes in space group P21/c with Z = 4. The acridine moieties are arranged in layers, tilted at an angle of 15.20 (4)° relative to the ac plane, while adjacent molecules pack in a head-to-tail manner. Acridine and water molecules form columns along the b axis held in place by a network of hydrogen...
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Magnetic anisotropy and structural flexibility in the f ield-induced single ion magnets [Co{(OPPh2) (EPPh2)N}2], E = S, Se, explored by experimental and computational methods
PublikacjaDuring the last few years, a large number of mononuclear Co(II) complexes of various coordination geometries have been explored as potential single ion magnets (SIMs). In the work presented herein, the Co(II) S = 3/2 tetrahedral [Co{(OPPh2)(EPPh2)N}2], E = S, Se, complexes (abbreviated as CoO2E2), bearing chalcogenated mixed donor-atom imidodiphosphinato ligands, were studied by both experimental and computational techniques. Specifically,...
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Marek Czachor prof. dr hab.
Osoby -
The ab initio and experimental study of the spectroscopic and magnetic properties of Ho(III)-EDTA
Dane BadawczeIn 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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Results of SEM examination of nanohydroxyapatite coatings doped nanoCu particles on Ti13Zr13Nb alloy
Dane BadawczeThe database contains the images of the microstructure of the coatings observed with the SEM scanning electron microscope. The nanohydroxyapatite (nanoHAp) with the addition of copper nanoparticle (nanoCu) coatings deposited on the Ti13Zr13Nb alloy by an electrophoresis process were tested. Two different fractions of nanoCu (with average particles size...
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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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Enabling simultaneous redox transformation of toxic chromium(VI) and arsenic(III) in aqueous media—A review
PublikacjaSimultaneous conversion of most harmful As(III) and Cr(VI) to their less toxic counterparts is environmentally desirable and cost-effective. It has been confirmed that simultaneous oxidation of As(III) to As(V) and reduction of Cr(VI) to Cr(III) can occur via free radical or mediated electron transfer processes. While Cr(VI) is reduced by reacting with H•, eaq−, photoelectron directly or undergoing ligand exchange with H2O2 and...
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Collision Strengths of Astrophysical Interest for Multiply Charged Ions
PublikacjaThe electron impact excitation and ionization processes are crucial for modeling the spectra of different astrophysical objects, from atmospheres of late-type stars to remnants of supernovae and up to the light emission from neutron star mergers, to name just a few. Despite their signifi- cance, however, little is known quantitatively about these processes for low- and medium-impact energies of, say, Ekin . 5000 eV of the free...
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Sensitivity of entanglement decay of quantum-dot spin qubits to the external magnetic field
PublikacjaWe study the decay of entanglement of quantum-dot electron-spin qubits under hyperfine-interaction-mediated decoherence.We show that two-qubit entanglement of a single entangled initial state may exhibit decay characteristic of two disentanglement regimes in a single sample, when the externalmagnetic field is changed. The transition is manifested by the suppression of time-dependent entanglement oscillations which are superimposed...
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Group-9 Transition-Metal Suboxides Adopting the Filled-Ti2Ni Structure: A Class of Superconductors Exhibiting Exceptionally High Upper Critical Fields
PublikacjaTi2Ni and the related η-carbide structure are known to exhibit various intriguing physical properties. The Ti2Ni structure with the cubic space group Fd3̅m is surprisingly complex, consisting of a unit cell with 96 metal atoms. The related η-carbide compounds correspond to a filled version of the Ti2Ni structure. Here, we report on the structure and superconductivity in the η-carbide-type suboxides Ti4M2O with M = Co, Rh, and Ir....
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Self-assemblies of novel magnesium porphyrins mimicking natural chlorosomal bacteriochlorophylls
PublikacjaSelf-assembling porphyrins are promising materials to mimic natural bacteriochlorophylls c, d, or e encountered in the chlorosomes of photosynthetic bacteria. We have studied four novel magnesium porphyrins mimicking this chlorosomal antenna system. In contrast to previous articles reporting synthetic Zn-porphyrins, our studies focus on porphyrins with Mg as the central atom, which mimic more closely the natural bacteriochlorophylls....
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Structural Factors Affecting Cytotoxic Activity of (E)-1-(Benzo[d ][1,3]oxathiol-6-yl)-3-phenylprop-2-en-1-one Derivatives
PublikacjaDerivatives of (E)-1-(5-alkoxybenzo[d][1,3]oxathiol-6-yl)-3-phenylprop-2-en-1-one (1) demonstrated exceptionally high in vitro cytotoxic activity, with IC50 values of the most active derivatives in the nanomolar range. To identify structural fragments necessary for the activity, several analogs deprived of selected fragments were prepared, and their cytotoxic activity was tested. It was found that the activity depends on combined effects...
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The σ-phase superconductors Nb20.4Rh5.7Ge3.9 and Nb20.4Rh5.7Si3.9
PublikacjaWe show that the previously unreported ternary σ phases Nb20.4Rh5.7Ge3.9 and Nb20.4Rh5.7Si3.9 are both superconductors with Tc values of approximately 1.9 K. The superconducting transitions were characterized through temperature-dependent magnetic susceptibility, electrical resistance, and specific heat measurements. The Sommerfeld constants, γ, for Nb20.4Rh5.7Ge3.9 and Nb20.4Rh5.7Si3.9 are 89(1) mJ mol-f.u.−1K−2 and 86(1) mJ mol-f.u.−1K−2...
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Ion recognition properties of new pyridine-2,6-dicarboxamide bearing propeller-like pendant residues: multi-spectroscopic approach
PublikacjaThe synthesis and ion binding properties of new amide derived from propeller-like tris(2-pyridyl)amine and 2,6-pyridinedicarboxylic acid chloride were described. Amide binds divalent metal cations: copper(II), nickel(II), zinc(II), and lead(II) in acetonitrile. In acetonitrile:water mixture (9:1 v/v) amide interacts only with copper(II) and nickel(II) cations forming complexes of 1:1 stoichiometry. It was found that the introduction...
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New potent STS inhibitors based on fluorinated 4-(1-phenyl-1H-[1,2,3]triazol-4-yl)-phenyl sulfamates
PublikacjaA series of fluorinated analogs based on the frameworks of 4-(1- phenyl-1H-[1,2,3]triazol-4-yl)-phenyl sulfamates have been synthesized as steroid sulfatase (STS) inhibitors. The design of chemical structures of new potential STS inhibitors was supported by molecular docking techniques to identify potential interactions between inhibitors and amino acid residues located in the STS active site. The STS inhibitory potency was evaluated...
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Crystal and molecular structure of lithium iodide complex of 13-membered azoxycrown ether
PublikacjaPublikacja zawiera uzupełniające informacje do znalezionej wcześniej korelacji między typem kationu, rozmiarem makrocyklu i cechami struktury krystalicznej kompleksów a selektywnością elektrod membranowych dotowanych odpowiednimi azo- lub azoksykoronami. Ustalono strukturę krystaliczną i molekularną kompleksu 13-członowej azoksykorony (L13-O) z jodkiem litu. Stechiometria kompleksu jest 1:1. Kryształ zbudowany jest z hydratowanych...
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Tin oxide nanoparticles from laser ablation encapsulated in a carbonaceous matrix – a negative electrode in lithium-ion battery applications
PublikacjaThis report concerns carbonaceous electrodes doped with tin(II) oxide nanoparticles. Tin nanoparticles are obtained by pulsed laser ablation in water. Crystalline nanoparticles have been encapsulated in a carbonaceous matrix formed after pyrolysis of a mixture consisting of tin/tin(IV) oxide nanoparticles and gelatine. The obtained material is characterized by means of X-ray diffraction, selected area diffraction, scanning electron...
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Ab initio study of formic acid monomer, dimer and trimer
PublikacjaConfigurations of the formic acid monomer, dimer and trimer are presented. The total energies for these structures have been calculated while the negatively charged clusters were considered and the possible pathways of interaction of low energy electrons with monomers and clusters were discussed. Calculations have been executed using 6-311 G** and 6-311 ++G** basis sets. The electron affinities of monomer and clusters are presented....
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The topography of Bi2VO5.5 ceramic measured with SEM and confocal microscope
Dane BadawczeThe topography of Bi2VO5.5 ceramics was measured by SEM and confocal microscope.
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Electrocatalytic water splitting by bifunctional Zircon-doped borophene
Dane BadawczeThe data in the folder represent modified boron for use in electrochemical water splitting half reactions. The oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) play a vital role in renewable energy applications such as water splitting. Borophene, a two-dimensional (2D) boron-based material, has garnered significant attention due...
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Quasirelativistic potential energy curves of NaRb dimer
Dane BadawczeThis data presents potential energy curves of NaRb dimer, that include spin-orbit interaction, in Hund's case (c). Calculated using Born-Oppenheimer approximation with relativistic effects included via large spin-orbit effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron...
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XPS data of MXene catalyst
Dane BadawczeData contain results from XPS measurement of the Ti3C2Tx MXenes produced via acidic etching aluminum from MAX Phase (Ti3C2-Al-Ti3C2-Al-Ti3C2) using 48% HF etching agent (MXene HF). The X-ray spectroscopy (XPS) measurements were conducted using Mg Ka (hn = 1253.6 eV) radiation in a Prevac (Poland) system equipped with a Scienta SES 2002 (Sweden) electron...
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The XAS spectra of O-K edges, Fe-L edges in pristine, La-, and Nb-doped SFM in 3 states: as-prepared, reduced and reoxidized
Dane BadawczeThis dataset contains the normalized and exported to *.txt spectra for x-ray absorption spectroscopy. The samples analyzed were strontium ferrite molybdate based, doped with lanthanum and niobium. The powders were measured in as-prepared state (denoted in filename as AP), reduced (red) and reoxidized (reox). The filenames are written accordingly: Edge_(optional:...
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XRD patterns of the V2O5 coatings after thermal treatment under reducing atmosphere
Dane BadawczeThe DataSet contains the XRD patterns of V2O5 coatings on the silicon substrate after thermal treatment under a reducing atmosphere. Thin films were annealed at 500C, 600C, and 700C for 10 under a reducing atmosphere (94% Ar, 6% H2).
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SEM images of Solid Oxide Fuel Cell interface with La0.6Sr0.4Co0.2Fe0.8O3-δ oxygen electrodes sintered at 1050 °C before and after test
Dane BadawczeThis dataset contains cross section SEM images of Solid Oxide Fuel Cell interface with La0.6Sr0.4Co0.2Fe0.8O3-δ oxygen electrode sintered at 1050 °C before and after test. The cell was tested using Open Flanges™ test Set-up at 700 °C. During the test, the cell was aged for approximately 120 hours at a load of 0.5 A/cm^2. Images were obtained using...
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SEM images of Solid Oxide Fuel Cell interface with Sr0.95Ti0.30Fe0.70O3-d oxygen electrodes sintered at 800 °C before and after test
Dane BadawczeThis dataset contains cross section SEM images of Solid Oxide Fuel Cell interface with Sr0.95Ti0.30Fe0.70O3-d oxygen electrode sintered at 800 °C before and after test. The cell was tested using Open Flanges™ test Set-up at 700 °C. During the test, the cell was aged for approximately 120 hours at a load of 0.5 A/cm^2. Images were obtained using a FEI...
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Topography studies of multiple times processed poly(lactic acid)-carbon black composites
Dane BadawczeThis dataset contains topography studies with scanning electron microscope of commercially available ProtoPasta 3D printable filament, composed of poly-lactic acid (PLA) and conductive carbon black (CB) filler. The aim of the study is to observe structural differences and applied properties changes under multiple reprocessing of the composite material...