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Search results for: X-ray crystallographic analysis
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Inner-shell fragmentation of molecules into neutral fragments in high-Rydberg states induced by soft X-ray excitation with pulsed-field ionization
PublicationIn the present communication, we will show the results of measurements probing the production of neutral high-Rydberg fragments at the K edges of the molecules containing oxygen and nitrogen atoms. The experiments were performed at the Gas Phase beamline of the Elettra synchrotron radiation laboratory (Trieste, Italy), exploiting a combined soft X-ray excitation with pulsed-field ionization and ion time-of-flight (TOF) spectrometry...
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Method for prediction of the frost resistance ability of air‐entrained concrete based on the 3D air void characteristics by x‐ray micro‐CT
PublicationIn modern construction, one of the most important factors in the execution of contracts is time. Standard procedures for assessing the frost resistance or concrete are usually very time-consuming and can take up to 40 days. The current paper is experimentally and practically oriented. It presents an alternative testing method, based on air void network, that allows to assess the frost resistance of concrete within just a few days...
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Molecular geometry and optical activity of helically chiral N-nitrosamines derived from 1,2,3,4-tetrahydro- and 1,2,3,4,7,8,9,10-octahydro-1,10-phenanthroline
PublicationX-ray crystallographic analysis of the title N-nitrosamines revealed that they assume helical conformations in the solid state. Nitrosamines 1b and 2b were resolved by inclusion crystallization with optically active diols (TADDOLs). The absolute configuration of the guest molecules in the complexes 1b·3b and 2b·3b was assigned as M. The optical activity of the resolved compounds is manifested by their solid state CD spectra, which...
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Superconducting SrSnP with Strong Sn–P Antibonding Interaction: Is the Sn Atom Single or Mixed Valent?
PublicationThe large single crystals of SrSnP were prepared using Sn self-flux method. The superconductivity in the tetragonal SrSnP is observed with the critical temperature of ∼2.3 K. The results of a crystallographic analysis, superconducting characterization, and theoretical assessment of tetragonal SrSnP are presented. The SrSnP crystallizes in the CaGaN structure type with space group P4/nmm (S.G. 129, Pearson symbol tP6) according...
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Copper(II) complexes with substituted imidazole and chlorido ligands: X-ray, UV–Vis, magnetic and EPR studies and chemotherapeutic potential
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CALIBRATION OF LOW ENERGY X-RAY EXPERIMENTAL SETUP WITH STRONGLY FILTERED BEAM USING DATA FROM A SEMICONDUCTOR AND A THERMOLUMINESCENT DETECTORS
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Determination of selenium by X-ray fluorescence spectrometry using dispersive solid-phase microextraction with multiwalled carbon nanotubes as solid sorbent
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Copper(II) complexes with substituted imidazole and chlorido ligands: X-ray, UV-Vis, magnetic and EPR studies and chemotherapeutic potential
PublicationCrystal structures, UV-Vis and EPR spectra and magnetic properties of four copper(II) complexes with chloride anions and 4-methylimidazole, 2-ethylimidazole, 2-isopropylimidazole or 2-ethyl-4-methylimidazole are described. In the solid state three of the complexes are mononuclear and one complex with 2-ethylimidazole is binuclear with bridging chlorido ions. UV-Vis spectra of the methanolic solutions of the complexes show LMCT...
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Mechanical and radiation shielding properties of concrete reinforced with boron--basalt fibers using Digital Image Correlation and X--ray micro--computed tomography
PublicationThe paper presents experimental investigations of the radiation shielding, mechanical and fracture properties of concrete reinforced with 5 kg/m3 of novel basalt fibers infused with boron oxide (BBF). However, further studies concerning other dosages i.e. 1 kg/m3, 10 kg/m3, 15 kg/m3 and 20 kg/m3 are currently carried out. Experiments with neutron source revealed that addition of BBF as a dispersed concrete reinforcement could improve...
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Mechanical and fracture properties of concrete reinforced with recycled and industrial steel fibers using Digital Image Correlation technique and X-ray micro computed tomography
PublicationPaper presents investigation of fracture phenomenon in plain concrete and in concrete reinforced with both recycled steel fibers (RSF) and industrial steel fibers (ISF). The wedge splitting test (WST), which enables stable crack propagation for quasi-brittle materials, was carried out on 75 75 75 mm cube samples. Initially, fracture process zone development was investigated only on the surface of samples using Digital Image Correlation...
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Helicity discrimination in N,N'-dibenzoyl-1,2,3,4,7,8,9,10-octahydro-1,10-phenanthrolines and their thiono- and selenocarbonyl analogues by inclusion complexation with chiral diols
PublicationX-ray crystallographic analysis of the title compounds revealed that they assume a folded helical con- formation of an approximate C2 symmetry in the solid state. Dithioamide, diselenoamide and monoselenoamide were resolved to enantiomers by inclusion crystallization with optically active diols (TADDOLs). The absolute configuration of the guest molecules in the complexes was assigned as P. The optical activity of the resolved compounds...
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X-ray photoelectron spectroscopy, Raman and photoluminescence studies on formation of defects in Cu:ZnO thin films and its role in nonlinear optical features
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An Investigation of the Mechanical and Physical Characteristics of Cement Paste Incorporating Different Air Entraining Agents using X-ray Micro-Computed Tomography
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Prediction of protein structure with the coarse-grained UNRES force field assisted by small X-ray scattering data and knowledge-based information
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5- epi -Incensole: synthesis, X-ray crystal structure and absolute configuration by means of ECD and VCD studies in solution and solid state
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Reconstructing human impact on peatland development during the past 200 years in CE Europe through biotic proxies and X-ray tomography
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Synthesis, structure and physical properties of new intermetallic spin glass-like compounds RE2PdGe3 (RE = Tb and Dy)
PublicationNew intermetallic compounds Tb2Pd1.25Ge2.75 and Dy2Pd1.25Ge2.75 have been synthesized using the arc-melting method. The crystallographic structure and magnetic, electronic transport, and thermal properties are reported. The crystal structure obtained from powder x-ray diffraction analysis suggests that these compounds crystallize in the AlB2-type structure (space group P6/mmm, no. 191) with lattice parameters a = 4.228 53(5)/4.230 54...
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Monitoring the fracture process of concrete during splitting using integrated ultrasonic coda wave interferometry, digital image correlation and X-ray micro-computed tomography
PublicationThe paper deals with the continuous-time monitoring of mechanical degradation in concrete cubes under splitting. A series of experiments performed with integrated coda wave interferometry (CWI) and digital image correlation (DIC), supported with X-ray micro-computed tomography (micro-CT) is reported. DIC and micro-CT techniques were used to characterize the fracture process in detail. CWI method was proved to be effective in the...
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CeIr3: superconductivity in a phase based on tetragonally close packed clusters
PublicationWe present the crystallographic analysis, superconducting and spectroscopic characterization, and theoretical modeling of CeIr3. Lattice parameters a = 5.2945(1) Å and c = 26.219(1) Å are found for the R-3m symmetry crystal structure, which are close to the literature values. CeIr3 is a moderate type-II superconductor (κ GL = 17, λ e–p = 0.65) below 2.5 K. Ce ions exhibit a strongly intermediate valence character as evidenced by...
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Structural analysis and physico-chemical characterization of mononuclear manganese(II) and polynuclear copper(II) complexes with pyridine-based alcohol
PublicationTwo novel manganese(II) and copper(II) complexes, mononuclear [Mn(H2O)2(2-(CH2)2OHpy)2](NO3)2 (1) and polynuclear [Cu(SO4)(2-(CH2)2OHpy)2]n (2), based on 2-(hydroxyethyl)pyridine (2-(CH2)2OHpy) were synthesised and fully characterised using X-ray structure analysis as well as spectroscopic, magnetic and thermal methods. Both central metal ions Mn(1) and Cu(1) are coordinated by two N,O-donor 2-(CH2)2OHpy ligands and possess an...
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Adsorption behavior and corrosion inhibitive characteristics of newly synthesized cyano-benzylidene xanthenes on copper/sodium hydroxide interface: Electrochemical, X-ray photoelectron spectroscopy and theoretical studies
PublicationElegant process for synthesis of 3-(7H-dibenzo[c,h]xanthen-7-yl)benzaldehyde (3), as new starting material to create a set of novel xanthene analogues, 2-(3-(7H-dibenzo[c,h]xanthen-7-yl)benzylidene)malononitrile (4), 3-(3-(7H-dibenzo[c,h]xanthen-7-yl)phenyl)-2-cyanoacrylic acid (5), and Ethyl-3-(3-(7H-dibenzo[c,h]xanthen-7-yl)phenyl)-2-cyanoacrylate (6), was achieved starting with available materials under mild conditions. Various...
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New examples of N^(+)-H···^(-)S hydrogen bonds: Synthesis and X-ray study of selected secondary ammonium tri-tert-butoxysilanethiolates
PublicationTri-tert-butoksysilanotiol reagując z aminami drugorzędowymi: Et2NH, morfoliną, dicykloheksyloaminą i 2,2,4,4-tetrametylopiperydyną daje odpowiednie sole amoniowe. Jak wykazują rentgenowskie badania strukturalne wszystkie te związki tworzą w ciele stałym jednostki dimeryczne {RS(-), R'NH2(+)}2, powiązane wiązaniami wodorowymi typu: N(+)-H···(-)S.
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Shear fracture of longitudinally reinforced concrete beams under bending using Digital Image Correlation and FE simulations with concrete micro-structure based on X-ray micro-computed tomography images
PublicationThe paper presents experimental and numerical investigations of the shear fracture in rectangular concrete beams longitudinally reinforced with steel or basalt bar under quasi-static three point bending. Shear fracture process zone formation and development on the surface of beams was investigated by Digital Image Correlation (DIC) whereas thorough analyses of 3D material micro-structure, air voids, width and curvature of shear...
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Damian Rosiak dr inż.
PeopleEducation 2010–2014: Gdansk University of Technology, Chemical Faculty (Eng.) field of study: biotechnology specialty: drug biotechnology 2014–2015: Gdansk University of Technology, Chemical Faculty (M.Sc.) field of study: biotechnology specialty: drug biotechnology 2015–2020: Gdansk University of Technology, Department of Inorganic Chemistry (Ph.D.) discipline: chemical sciences specialty: inorganic chemistry Scientific...
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Lower rim substituted p-tert-Butylcalix[4]arenes: Part XI. New ester derivatives of calix[4]arene, their ionophoric properties and x-ray structure studies
PublicationPrzedstawiono syntezę 6-ciu nowych estrowych pochodnych kaliks[4]arenuw konformacji stożkowej. Pierwsze badania kompleksowania jonów metali przeprowadzone w membranach elektrod jonoselektywnych (ISE) potwierdziły kompleksowanie jonów sodu w sposób selektywny. Zaprezentowano strukturę rentgenowską monokryształów związku 6.
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Modeling of the Alcohol Dehydrogenase Active Site: Two Different Modes of Alcohol Binding in Crystals of Zinc and Cadmium Tri‐tert‐butoxysilanethiolates Evidenced by X‐ray Diffraction and Solid‐State Vibrational Spectroscopy
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Modeling of the alcohol dehydrogenase active site. Two different modes of alcohol binding in crystals of zinc and cadmium tri-tert-butoxysilanethiolates evidenced by X-ray diffraction and solid state vibrational spectroscopy
PublicationOpisano syntezę, struktury cząsteczkowe oraz widma FT-IR, 1H. 13C, 29Si, 113Cd NMR dziesięciu nowych, mieszanoligandowych kompleksów cynku i kadmu z ligandem tri-tert-butoksysilanotiolanowym i pochodnymi imidazolu. Za pomocą rentgenowskiej analizy strukturalnej i spektroskopii w podczerwieni udokumentowano dwa różne sposoby wiązania etanolu i metanolu w kryształach tych związków. Opisane kompleksy stanowią modele miejsca aktywnego...
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Study on surface termination of boron-doped diamond electrodes under anodic polarization in H2SO4 by means of dynamic impedance technique
PublicationAnodic oxidation is a popular way to modify termination bonds at boron doped diamond electrodes altering their electrochemical and physicochemical properties. Our studies, performed with dynamic electrochemical impedance spectroscopy technique, supported with X-ray photoelectron spectroscopy and ellipsometry analysis prove its utility in continuous on-line monitoring of impedance changes on the electrode surface under polarization...
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Hybrid TiO2–Polyaniline Photocatalysts and their Application in Building Gypsum Plasters
PublicationHybrid materials of conjugated polymer and titanium(IV) oxide have attracted considerable attention concerning their potential benefits, including (i) ecient exploitation of visible light, (ii) a high adsorption capacity for organic contaminants, (iii) and eective charge carriers separation. The new class of the photocatalysts is promising for the removal of environmental pollutants in both aqueous and gaseous phases. For the first...
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Pomiary naprężeń w warstwie wierzchniej stali duplex metodą dyfrakcji promieniowania rentgenowskiego g-sin2Ψ = Residual stress measurements in duplex steel surface layers by g-sin2Ψ x-ray diffraction method
PublicationPrzedstawiono wyniki pomiarów naprężeń w warstwie wierzchniej z wykorzystaniem metody dyfrakcji promieniowania rentgenowskiego g-sin2. Wyjaśniono zasady przeprowadzania pomiarów naprężeń na próbkach walcowych o małej średnicy. Badania prowadzono na próbkach okrągłych ze stali duplex, poddanych procesom nagniatania. Stwierdzono występowanie naprężeń ściskających w warstwach powierzchniowych wszystkich badanych próbek oraz istotne...
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Fabrication of the cross-linked PVA/TiO2/C nanocomposite membrane for alkaline direct methanol fuel cells
PublicationA crosslinked Poly(vinyl alcohol) based composite membrane was developed through a phase inversion process for use in alkaline direct methanol fuel cells (ADMFCs). The titanium dioxide (TiO2) and carbon nanoparticles (NPs) have been incorporated into the PVA polymer matrix to improve the mechanical and thermal properties. The membrane samples were further modified with maleic acid, a carboxylic acid acting as the cross-linker,...
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Oxidation step in the preparation of benzocamalexin: The crystallographic evidence
PublicationThe study of oxidation step in the preparation of benzocamalexin by the α-amidoalkylation–oxidation sequence revealed the formation of perchloro-1,2-phenylene dibenzoate as the product of transformation of tetrachloro- 1,2-benzoquinone applied as the oxidant. The structures of benzocamalexin and perchloro-1,2-phenylene dibenzoate were confirmed by X-ray diffraction analysis. The extraction step in the final isolation of benzocamalexin...
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Paweł Możejko dr hab.
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Enhanced Electrochemical Performance of MnCo1.5Fe0.5O4Spinel for Oxygen Evolution Reaction through Heat Treatment
PublicationMnCo1.5Fe0.5O4 spinel oxide was synthesized using the sol−gel technique, followed by heat treatment at various temperatures (400, 600, 800, and 1000 °C). The prepared materials were examined as anode electrocatalysts for watersplitting systems in alkaline environments. Solid-state characterization methods, such as powder X-ray diffraction and X-ray absorption spectroscopy (XAS), were used to analyze the materials’ crystallographic...
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Imidazolium silanethiolates relevant to the active site of cysteineproteases. A cooperative effect in a chain of NH(+)...S(-) hydrogenbonds
PublicationThree imidazolium silanethiolates relevant to the active site of cysteine proteases have been synthesized and investigated by X-ray diffraction, IR spectroscopy and computational methods. As indicated by crystallographic and FT-IR data in the solid state, the transfer of proton from thiol to imidazole takes place and a thiolato-imidazolium ion pair is formed. The FT-IR spectra of crystalline imidazolium silanethiolates exhibit...
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New σ-phases in the Nb–X–Ga and Nb–X–Al systems (X = Ru, Rh, Pd, Ir, Pt, and Au)
PublicationPreviously unreported σ-phases in the ternary niobium-based systems Nb–X–Ga for X = Ru, Rh, Pd, Ir, Pt, Au, and Nb–X–Al for X = Ir, and Pt are presented, prepared by arc-melting followed by annealing at 1000 °C for 1 week. The phases are primitive tetragonal (P42/mnm, no. 136) with lattice parameters of a = 9.8336(2)–9.9432(1) Å and c = 5.1098(1)–5.1718(1) Å. Refinements of the single crystal X-ray diffraction data for the Ru and...
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Physical properties of homogeneous TiO2 films prepared by high power impulse magnetron sputtering as a function of crystallographic phase and nanostructure
PublicationOptical, photo-electrochemical, crystallographic and morphological properties of TiO2 thin films prepared by high power impulse magnetron sputtering at low substrate temperatures (<65 ◦C) without post-deposition thermal annealing are studied. The film composition-anatase, rutile or amorphous TiO2-is adjusted by the pressure (p ∼ 0.75-15 Pa) in the deposition chamber. The different crystallographic phases were determined with grazing...
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Wykorzystanie tomografii komputerowej przy analizie jakości zacementowania - migracja gazu
PublicationArtykuł przedstawia opis zjawiska znanego w wiertnictwie otworowym jako migracja gazu. Opisano główne przyczyny powstawania tego negatywnego zjawiska polegającego na przepływie gazów a także płynów w zaczynie cementacyjnym lub kamieniu cementowym. Przygotowano próbki imitujące zacementowany odcinek rur okładzinowych. Skupiono się na wykorzystaniu tomografii komputerowej, oraz analizie zrekonstruowanego trójwymiarowego obrazu, w...
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The luminescence study of Sr2TiO4:Sm3+ coumpounds.
Open Research DataA luminescent material based on the strontium orthotitanate (Sr2TiO4) matrix doped with 1% of a mole of samarium was obtained using the typical solid-state synthesis method under a neutral atmosphere of nitrogen. The sample was investigated using powder X-ray diffraction (XRD) and several luminescence techniques to study the phase composition, luminescence...
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Optical rotation in the lithium triborate nonlinear crystal
PublicationA dual-wavelength polarimetric technique at 633 and 661 nm has been used for the characterization of a nonlinear lithium triborate (LiB3O5) nonenantiomorphous biaxial crystal. The mismatch of the crystallographic and optical coordinate systems was taken into account. The optical rotatory power for light propagation along one of the optical axes is ρ = 7.06° mm−1. The gyration tensor component along the bisector between the x and...
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Synthesis and properties of AxV2Al20 (A = Th, U, Np, Pu) ternary actinide aluminides
PublicationPolycrystalline samples of AxV2Al20 (A = Ce, Th, U, Np, Pu; 0.7 ≤ x ≤ 1.0) actinide intermetallics were synthesized using the arc-melting method. Crystal structure studies were performed by means of powder x-ray diffraction and the Rietveld refinement method. All studied compounds crystallize in the CeCr2Al20-type structure (space group Fd-3m, no. 227) with the actinoid and Ce atom located in the oversized icosahedral cage formed...
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Thickness and structure change of titanium (IV) oxide thin films synthesized by the sol–gel spin coating method
PublicationTitanium dioxide is a well-known material in nanotechnology, while it provides new opportunities due to its interesting properties, for example, as a semiconductor with a quite significant forbidden band gap energy of 3.2 eV. In this study, thin films of titanium dioxide (TiO2) were synthesized in amorphous and crystallographic systems using the sol–gel process. Atomic Force Microscopy (AFM), Raman spectroscopy and X-ray diffraction...
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Nanomateriały o właściwościach magnetycznych, fotokatalitycznych, biobójczych
PublicationTematyka badawcza pracy doktorskiej obejmuje preparatykę i charakterystykę nanomateriałów o właściwościach magnetycznych, fotokatalitycznych, biobójczych. Celem pracy była preparatyka nanomateriałów na bazie TiO2 oraz ZnFe2O4 oraz zastosowanie nanokompozytów w fotokatalizie heterogenicznej do degradacji ksenobiotyków niepodatnych na rozkład biologiczny i otrzymywania funkcjonalnych materiałów budowlanych. Otrzymane nanokompozyty...
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Preparation and characterisation of iron substituted Mn1.7Cu1.3-xFexO4 spinel oxides (x = 0, 0.1, 0.3, 0.5)
PublicationSpinel oxides with the general formula Mn1.7Cu1.3-xFexO4 (x= 0, 0.1, 0.3, 0.5) were prepared and evaluated in this work for their properties at high temperatures. The effect of partially substituting Cu by Fe has not been studied so far for this group of materials and is thus evaluated in this work. Mn1.7Cu1.3-xFexO4 powders were synthesised by a soft chemistry process and studied in terms of crystallographic phase analysis, electrical...
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Cyclic behavior of FeCoCrNiMn high entropy alloy coatings produced through cold spray
PublicationeCoCrNiMn high entropy alloy powders were employed to produce coatings on carbon steel through high pressure cold spray (at 1100 °C and 7 MPa in temperature and pressure respectively). X-ray diffraction of the sprayed material revealed a dense coating with the retention of the original crystallographic structure. Once splatted, particles revealed high flattening ratio with consequent excellent adhesion of the coating to the substrate....
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Molecular basis and quantitative assessment of TRF1 and TRF2 protein interactions with TIN2 and Apollo peptides
PublicationShelterin is a six-protein complex (TRF1, TRF2, POT1, RAP1, TIN2, and TPP1) that also functions in smaller subsets in regulation and protection of human telomeres. Two closely related proteins, TRF1 and TRF2, make high-affinity contact directly with double-stranded telomeric DNA and serve as a molecular platform. Protein TIN2 binds to TRF1 and TRF2 dimer-forming domains, whereas Apollo makes interaction only with TRF2. To elucidate...
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On the Structure and Volumetric Properties of Solvated Lanthanoid(III) Ions in Amide Solutions
PublicationThe coordination chemistry and the volumetric properties of three representative lanthanoid(III) ions lanthanum-(III), gadolinium(III), and lutetium(III) have been studied in three amide solvents with gradually increasing spatial demand upon coordination: N,N-dimethylformamide (dmf)
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BODIPY‐Perylene Charge Transfer Compounds; Sensitizers for Triplet‐Triplet Annihilation Up‐conversion
PublicationBODIPY heterochromophores, asymmetrically substituted with perylene and/or iodine at the 2 and 6 positions were prepared and investigated as sensitizers for triplet-triplet annihilation up conversion (TTA-UC). Single-crystal X-ray crystallographic analyses show that the torsion angle between BODIPY and perylene units lie between 73.54 and 74.51, though they are not orthogonal. Both compounds show intense, charge transfer absorption...
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Effect of Cr and Mn doping on ferroelectric and dielectric properties of Li1.72Na0.28Ge4O9 single crystals
PublicationLi1.72Na0.28Ge4O9 single crystals pure and slightly doped with chromium and manganese, obtained by Czochralski growth, were investigated for their ferroelectric and dielectric properties. The change in stoichometry of Li2− x Na x Ge4O9 (x = 0.28) crystals doped with Cr and Mn (0.1 mol.%) had an influence on the value of ferroelectric-to-paraelectric phase transition temperature, T c. The applied doping affects the T c value by...
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