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Wyniki wyszukiwania dla: DIRAC ONE-ELECTRON ATOM
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Elektryczne i magnetyczne statyczne podatności multipolowe jednoelektronowego atomu Diraca w stanie podstawowym
PublikacjaW rozprawie rozważono relatywistyczny atom jednoelektronowy w stanie podstawowym umieszczony w statycznym multipolowym polu elektrycznym i magnetycznym. Wykorzystano rachunek zaburzeń, wraz z rozwinięciem sturmowskim uogólnionej funkcji Greena-Diraca-Coulomba [R. Szmytkowski, JPhys. B 30 (1997) 825; errata 30 (1997) 2747], co umożliwiło wyznaczenie analitycznych wyrażeń dla podatności multipolowych pól dalekich i pól bliskich....
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Reactivity of triphosphinoboranes towards H3B·SMe2: access to derivatives of boraphosphacycloalkanes with diverse substituents
PublikacjaTriphosphinoboranes activated the B–H bond in the BH3 molecule without any catalysts at room temperature. Hydroboration reactions led to boraphosphacyloalkanes with diverse structures. The outcomes of reactions depend on the size of the phosphanyl substituent on the boron atom of the parent triphosphinoborane, where derivatives of boraphosphacyclobutane and boraphosphacyclohexane were obtained. Furthermore, the precursor of triphosphinoboranes,...
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Validation of polyurethane-wood composites properties
Dane BadawczeThis study focuses on the development of the PU-WC manufacturing method, the determination of properties of this type of composite, and the indication of its potential application. The mechanical properties of PU-WC were characterized by flexural tests. To determine the thermal properties, dynamic mechanical analysis (DMA) and thermogravimetric analysis...
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Superconductivity in LiGa2Ir Heusler type compound with VEC = 16
PublikacjaPolycrystalline LiGa2Ir has been prepared by a solid state reaction method. A Rietveld refnement of powder x-ray difraction data confrms a previously reported Heusler-type crystal structure (space group Fm-3m, No. 225) with lattice parameter a= 6.0322(1) Å. The normal and superconducting state properties were studied by magnetic susceptibility, heat capacity, and electrical resistivity techniques. A bulk superconductivity with...
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Interactions of positrons with atoms and molecules
PublikacjaThe positron is the antiparticle of the electron. It has the same mass as the electron, but opposite charge. The understanding of the interactions of positrons with normal matter, like atoms and molecules, is of interest in various scientific fields, like nuclear medicine, plasma physics and astronomy. In this talk we will give a short introduction to some theoretical methods to describe the interactions of positrons with atoms...
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Strong-coupling superconductivity of SrIr2 and SrRh2 : Phonon engineering of metallic Ir and Rh
PublikacjaExperimental and theoretical studies on superconductivity in SrIr2 and SrRh2 Laves phases are presented. The measured resistivity, heat capacity, and magnetic susceptibility confirm the superconductivity of these compounds with Tc = 6.07 and 5.41 K, respectively. Electronic structure calculations show that the Fermi surface is mostly contributed by 5d (4d) electrons of Ir (Rh), with Sr atoms playing the role of electron donors....
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The structure of vanadate glass-ceramics containing BaTiO3.
Dane BadawczeThe structure of vanadate glass-ceramics doped with BaTiO3 was measured by SEM technique. Samples of the composition of x[BaO,TiO2]–(80 − x)V2O5–20Bi2O3 where x = 5, 10 and 15 in mol% were prepared by a conventional melt quenching technique. The melting was performed in alumina crucibles at the temperature of 1273 K–1373 K. The melts were poured on...
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(Di-tert-butylmethylphosphane)(η2-di-tert-butylphosphanylphosphinidene)(triphenylphosphane)platinum(0)
PublikacjaStruktura krystaliczna tytułowego związku, [(Ph3P)(tBu2PMe)Pt(η2-tBu2PP)], zawiera cztery cząsteczki w części niezależnej nieznacznie różniące się konformacjami. Odległości P-P w ligandzie tBu2PP są zbliżone dla wszystkich czterech cząsteczek [2.0661(13)-2.0678(13)A˚]. Odległości te, wskazują na wielokrotny charakter wiązania P-P w ligandzie tBu2PP. Atom platyny w kompleksie wykazuje koordynację płaską kwadratową. Prezentowana...
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Preparation and characterisation of visible light responsive iodine doped TiO2 electrodes
PublikacjaPraca przedstawia charakterystykę domieszkowanego jodem ditlenku tytanu (I-TiO2) otrzymanego na drodze hydrotermicznej syntezy, gdzie prekursor stanowiły komplesy tytanu (IV) z ligandami zawierającymi atom jodu. Struktura nowego materiału została opisana za pomocą technik XPS, XRD, UV-vis i FT-IR-ATR. Badania te potwierdziły, że otrzymany proszek I-TiO2 ma zmniejszoną przerwę energetyczną. Praca prezentuje również badania elektrochemiczne...
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TEM micrographs of ammonium vanadate nanocrystals
Dane BadawczeThe DataSet contains the TEM images of ammonium vanadate nanobelts obtained by the hydrothermal method with different conditions. The results show that the microstructure of an ammonium vanadate single nanobelt dependent on reaction condition.
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SEM images of symmetrical cell interface with Sr1.05Ti0.30Fe0.70O3-d electrodes and CGO-20 substrate sintered at 800 °C, 900 °C and 1000 °C
Dane BadawczeThis dataset contains images of polished cross section of symmetrical cell interface with Sr1.05Ti0.30Fe0.70O3-d electrodes and CGO-20 substrate sintered at three different temperatures 800 °C, 900 °C and 1000 °C. Images were obtained using a PhenomXL (Thermo Fisher Scientific, the Netherlands) scanning electron microscope (SEM) with an accelerating...
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SEM images of symmetrical cell interface with Sr1.00Ti0.30Fe0.70O3-d electrodes and CGO-20 substrate sintered at 800 °C, 900 °C and 1000 °C
Dane BadawczeThis dataset contains images of polished cross section of symmetrical cell interface with Sr1.00Ti0.30Fe0.70O3-d electrodes and CGO-20 substrate sintered at three different temperatures 800 °C, 900 °C and 1000 °C. Images were obtained using a PhenomXL (Thermo Fisher Scientific, the Netherlands) scanning electron microscope (SEM) with an accelerating...
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Adiabatic potential energy curves of the singlet Pi and Delta gerade states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the singlet Pi and Delta gerade states have been calculated for the Lithium dimer. The results of the three excited states of the symmetries singlet Pi and Delta gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Sigma ungerade plus states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the triplet Sigma ungerade plus states have been calculated for the Lithium dimer. The results of the five excited states of the symmetry triplet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Pi gerade states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the triplet Pi gerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry triplet Pi gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons...
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Adiabatic potential energy curves of the singlet Sigma gerade plus states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the singlet Sigma gerade plus states have been calculated for the Lithium dimer. The results of the ground state and three excited states of the symmetry singlet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing...
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Adiabatic potential energy curves of the singlet Sigma ungerade plus states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the singlet Sigma ungerade plus states have been calculated for the Lithium dimer. The results of the three excited states of the symmetry singlet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Sigma gerade plus states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the triplet Sigma gerade plus states have been calculated for the Lithium dimer. The results of the three excited states of the symmetry triplet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the triplet Pi and Delta ungerade states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the triplet Pi and Delta ungerade states have been calculated for the Lithium dimer. The results of the three excited states of the symmetries triplet Pi and Delta ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Adiabatic potential energy curves of the singlet Pi ungerade states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the singlet Pi ungerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry singlet Pi ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons...
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SEM micrographs of morphology evolution of V2O5 nanostructures
Dane BadawczeThe DataSet contains the scanning electron microscopy (SEM) micrographs of morphology evolution of vanadium pentaoxide nanostructures obtained by the sol-gel, depending on annealing temperature under synthetic air. The results show that the morphology dependent on the annealing temperature.
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SEM images of symmetrical cell interface with Sr0.90Ti0.30Fe0.70O3-d electrodes and CGO-20 substrate sintered at 800 °C, 900 °C and 1000 °C
Dane BadawczeThis dataset contains images of polished cross section of symmetrical cell interface with Sr0.90Ti0.30Fe0.70O3-d electrodes and CGO-20 substrate sintered at three different temperatures 800 °C, 900 °C and 1000 °C. Images were obtained using a PhenomXL (Thermo Fisher Scientific, the Netherlands) scanning electron microscope (SEM) with an accelerating...
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SEM images of symmetrical cell interface with Sr0.95Ti0.30Fe0.70O3-d electrodes and CGO-20 substrate sintered at 800 °C, 900 °C and 1000 °C
Dane BadawczeThis dataset contains images of polished cross section of symmetrical cell interface with Sr0.95Ti0.30Fe0.70O3-d electrodes and CGO-20 substrate sintered at three different temperatures 800 °C, 900 °C and 1000 °C. Images were obtained using a PhenomXL (Thermo Fisher Scientific, the Netherlands) scanning electron microscope (SEM) with an accelerating...
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Two kinds of oxygen vacancies in lithium titaniate doped with copper as detected by EPR
PublikacjaLithium titanate (Li1+xTi2-xO4) doped with Cu2+ ions was synthesized by sol-gel processing method. The structure and morphology are characterized by X-ray Diffraction (XRD), X-ray Photoemission Spectroscopy (XPS), Scanning Electron Microscopy (SEM) and Electron Paramagnetic Resonance (EPR). Spin Hamiltonian parameters describing Zeeman and hyperfine interaction for 63Cu2+ ions were obtained from EPR spectra simulations. The spectra...
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Di-{bis(tri-tert-butoxysilanethiolato-S)(dimethylformamide-O)cadmium(II)}-μ-trans-1,2-di-4-pyridylethene-κ2N:N'
PublikacjaW przypadku tytułowego związku di-{bis(tri-tert-butoksysilanotiolano-S)(dimetylformamid-O)kadm(II)}-μ-trans-1,2-di-4-pirydyloeten [Cd(C12H27O3SSi)4(C3H7NO)2(C12H10N2)], centralny atom kadmu jest skoordynowany z czterema atomami donorowymi, tworząc rdzeń typu CdNOS2. Jest to pierwszy kompleks Cd(II) o tego typu centrum i ze względu na obecność dwóch reszt tiolanowych, N- i O-donora może on służyć za model centrum katalitycznego...
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SEM image and EDS map of SrTi0.50Fe0.50O3-d powder aglomerate
Dane BadawczeThis dataset contains image of the SrTi0.50Fe0.50O3-d powder aglomerate with EDS map analysis results. Images were obtained using a PhenomXL (Thermo Fisher Scientific, the Netherlands) scanning electron microscope (SEM) with an accelerating voltage of 10 kV in a high vacuum mode. The chemical compositions of the investigated powder were determined...
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SEM image and EDS map of SrTi0.65Fe0.35O3-d powder aglomerate
Dane BadawczeThis dataset contains image of the SrTi0.65Fe0.35O3-d powder aglomerate with EDS map analysis results. Images were obtained using a PhenomXL (Thermo Fisher Scientific, the Netherlands) scanning electron microscope (SEM) with an accelerating voltage of 10 kV in a high vacuum mode. The chemical compositions of the investigated powder were determined...
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SEM micrographs of the V2O5 nanorods after thermal treatment under reducing atmosphere
Dane BadawczeThe DataSet contains the SEM micrographs of V2O5 nanorods after thermal treatment under a reducing atmosphere. Samples were annealed at 450C for 2, 20, and 40h under a reducing atmosphere (94% Ar, 6% H2).
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SEM image and EDS map of SrTi0.30Fe0.70O3-d powder aglomerate
Dane BadawczeThis dataset contains image of the SrTi0.30Fe0.70O3-d powder aglomerate with EDS map analysis results. Images were obtained using a PhenomXL (Thermo Fisher Scientific, the Netherlands) scanning electron microscope (SEM) with an accelerating voltage of 10 kV in a high vacuum mode. The chemical compositions of the investigated powder were determined...
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Topography studies of screen-printed carbon electrodes (SPCE) with boron-doped diamond foils
Dane BadawczeThis dataset contains topography examination of SPCE containing boron-doped diamond BDD foils done with scanning electron microscope. Different points mark different electrode spots: A) working electrode, B) reference electrode, C) counter electrode, D) pads.
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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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Solar light driven degradation of norfloxacin using as-synthesized Bi 3+ and Fe 2+ co-doped ZnO with the addition of HSO 5 – : Toxicities and degradation pathways investigation
PublikacjaIn this study, solar light responsive Bi3+ and Fe2+ doped ZnO were synthesized and used for photocatalytic degradation of norfloxacin (NOR), an emerging water pollutant. Analysis with Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HRTEM), selected area electron...
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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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Two-spinors, oscillator algebras, and qubits: aspects of manifestly covariant approach to relativistic quantum information
PublikacjaThe first part of the paper reviews applications of 2-spinor methods to relativistic qubits (analogies between tetrads in Minkowski space and 2-qubit states, qubits defined by means of null directions and their role for elimination of the Peres-Scudo-Terno phenomenon, advantages and disadvantages of relativistic polarization operators defined by the Pauli-Lubanski vector, manifestly covariant approach to unitary representations...
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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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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublikacjaWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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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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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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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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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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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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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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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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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...