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Faculty of Applied Physics and Mathematics
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Year 2023
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The Role of Molecular Structure in Monte Carlo Simulations of the Secondary Electron Yield and Backscattering Coefficient from Methacrylic Acid
PublicationIn this paper, we show the influence of the chemical structure of four different conformers on the secondary electron emission and backscattering of an electron beam from a gel of methacrylic acid. The conformers have different permanent dipole moments, which determines the cross sections for elastic collisions with electrons. The cross sections are used in Monte Carlo simulations of an electron beam, which enters the gel of methacrylic...
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The role of noble metals in TiO2 nanotubes for the abatement of parabens by photocatalysis, catalytic and photocatalytic ozonation
PublicationThe role of modified TiO2 nanotubes (TNTs) with noble metals was studied for photocatalysis, catalytic and photocatalytic ozonation of a paraben’s mixture. The TNTs were obtained by anodization and were modified by photodeposition with 0.25 mol% of Au, Pt or Pd. Results showed that solar photocatalysis led to higher degradation than UVA radiation, and under UVA radiation, the use of 3 Pt-TNTs (3 TNTs plates modified with Pt) and...
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Thermal Instability of Gold Thin Films
PublicationThe 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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ThreSpect – A Program for the Determination of the Appearance Energies of Neutral and Ionized Species
PublicationCollisions of photons and charged particles with molecules lead to their excitation, ionization, and dissociation into neutral and ionized fragments. Accurately determining thresholds of the formation of particular products plays a vital role in analyzing processes occurring during these interactions. Therefore, we present a computer program, “ThreSpect,” that allows calculating threshold energies of various species generated in...
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TIME-OF-FLIGHT DIFFERENTIAL ELECTRON SCATTERING FROM MOLECULAR TARGETS: BENCHMARK CROSS SECTIONS
PublicationWe report time-of-flight differential cross section (DCS) measurements for the electron impact excitation transition in H2. In this work, agreement between available theory and experiment is excellent overall, and marks a transition in electron molecule scattering where differential scattering of excitation is found to be in such precise agreement. We also prove that the newly built apparatus can be used for accurate measurement...
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Topological-numerical analysis of a two-dimensional discrete neuron model
PublicationWe conduct computer-assisted analysis of a two-dimensional model of a neuron introduced by Chialvo in 1995 [Chaos, Solitons Fractals 5, 461–479]. We apply the method of rigorous analysis of global dynamics based on a set-oriented topological approach, introduced by Arai et al. in 2009 [SIAM J. Appl. Dyn. Syst. 8, 757–789] and improved and expanded afterward. Additionally, we introduce a new algorithm to analyze the return times...
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Total impact of oxidative stress genes on cardiovascular events—a 7-year follow-up study
PublicationCardiovascular (CV) events are the number one cause of lifetime disability and deaths worldwide. It is well known that traditional risk factors do not fully correlate with clinical outcomes; therefore, searching for other markers that would explain CV events occurrence seems essential. Of importance, one of the main factors at the origin of CV events is oxidative stress, causing inflammation and atherosclerotic plaque instability....
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TRAVELLING WAVES FOR LOW–GRADE GLIOMA GROWTH AND RESPONSE TO A CHEMOTHERAPY MODEL
PublicationLow-grade gliomas (LGGs) are primary brain tumours which evolve very slowly in time, but inevitably cause patient death. In this paper, we consider a PDE version of the previously proposed ODE model that describes the changes in the densities of functionally alive LGGs cells and cells that are irreversibly damaged by chemotherapy treatment. Besides the basic mathematical properties of the model, we study the possibility of the...
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Triplet Formation and Triplet‐Triplet Annihilation Upconversion in Iodine Substituted Non‐Orthogonal BODIPY‐Perylene Dyads
PublicationBODIPY-perylene dyads have emerged as useful metal free sensitizers for triplet-triplet annihilation upconversion (TTAUC), these dyads are capable of efficient triplet generation via spinorbit charge transfer intersystem crossing (SOCT-ISC). This important route to triplet formation requires dyads in which two moieties are oriented perpendicular to each other. In this contribution, we give a deeper insight on the behavior of recently...
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Tuning of eg electron occupancy of MnCo2O4 spinel for oxygen evolution reaction by partial substitution of Co by Fe at octahedral sites
PublicationTo study the effect of partial Co substitution by Fe in the B site of MnCo2O4 spinel on its physicochemical and electrochemical properties, a series of MnCo2-xFexO4 powders (x=0.125; 0.250; 0.500; 0.750; 1.000) were synthesized by means of the sol-gel method. The produced powders were characterized by powder X ray diffraction (pXRD), scanning and transmission electron microscopy (SEM & TEM) coupled with energy dispersive spectroscopy...
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Tuning of the plasmon resonance location in Au nanostructures coated with a ultrathin film of Al2O3 – Optical measurements and FDTD simulations
PublicationThe Au nanostructures have been coated with an ultra-thin films of amorphous aluminium oxide. Optical absorption spectra show the influence of the thickness of Al2O3 on plasmon resonance wavelength. The observed red-shift of the resonance location with the increase of the thickness of the Al2O3 film, can be explained by the change in the dielectric function of this film. It allows control of the optical spectra of the coated particles....
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Two-body dissociation of isoxazole following double photoionization – an experimental PEPIPICO and theoretical DFT and MP2 study
PublicationThe dissociative double photoionization of isoxazole molecules has been investigated experimentally and theoretically. The experiment has been carried out in the 27.5–36 eV photon energy range using vacuum ultraviolet (VUV) synchrotron radiation excitation combined with ion time-of-flight (TOF) spectrometry and photoelectron–photoion–photoion coincidence (PEPIPICO) technique. Five wellresolved two-body dissociation channels have...
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Very accurate time propagation of coupled Schrödinger equations for femto- and attosecond physics and chemistry, with C++ source code
PublicationIn this article, I present a very fast and high-precision (up to 33 decimal places) C++ implementation of the semi-global time propagation algorithm for a system of coupled Schrödinger equations with a time-dependent Hamiltonian. It can be used to describe time-dependent processes in molecular systems after excitation by femto- and attosecond laser pulses. It also works with an arbitrary user supplied Hamiltonian and can be used...
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Vibrational Properties of LaNb0.8M0.2O4-δ (M=As, Sb, V, and Ta)
PublicationLaNb0.8M0.2O4-δ (where M=As, Sb, V, and Ta) oxides with pentavalent elements of different ionic sizes were synthesized by a solid-state reaction method. The vibrational properties of these oxides have been investigated. These studies revealed that the substituent element influences both Debye temperature value as well as the Raman active vibrational modes. Additionally, the low-temperature vibrational properties of LaNb0.8Sb0.2O4-δ...
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Vibrational Quenching of Optically Pumped Carbon Dimer Anions
PublicationCareful control of quantum states is a gateway to research in many areas of science such as quantum information, quantum-controlled chemistry, and astrophysical processes. Precise optical control of molecular ions remains a challenge due to the scarcity of suitable level schemes, and direct laser cooling has not yet been achieved for either positive or negative molecular ions. Using a cryogenic wire trap, we show how the internal...
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Water uptake and energetics of the formation of barium zirconate based multicomponent oxides
PublicationA group of multi-component oxides based on BaZrO3 have been prepared using a solid-state reaction method and examined in terms of their water uptake and thermodynamics of formation. Depending on the type and amount of acceptor substitution, the synthesized compounds exhibit various proton defect concentrations, reaching up to 0.2 mol/mol for a compound containing 10 different elements in the B-sublattice, where 50% of them are...
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Water uptake kinetics and electrical transport in BaCe0.6Zr0.2Y0.1M0.1O3−δ (M = Tb, Pr, Fe) protonic conductors
PublicationBaCe0.6Zr0.2Y0.1M0.1O3−d (M = Fe, Pr, Tb) is a mixed conducting oxide in which three mobile charge carriers – oxygen ion, electron/hole, and protonic defects – are present. These types of materials have gained much interest as electrode materials for protonic ceramic fuel cells (PCFCs) and protonic ceramic electrolysis cells (PCECs). In this study, the water uptake and oxygen transport properties of different BaCe0.6Zr0.2Y0.1M0.1O3−d...
Year 2022
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A Comparative Study on Methods of Distinction Between Near- and Far-Side Defects as Techniques Used Alongside with the Magnetic Flux Leakage Testing
PublicationResults of the finite element analysis show that a far-side defect in a steel plate, with the depth greater by 10% of the plate thickness than a near-side defect, can produce a very similar magnetic flux leakage (MFL) signal. Due to the fact that a measurement of MFL itself can lead to misclassification of a far-side defect as a near-side one, and thus to underestimation of its depth, a comparative study of three complementary...
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A convergence result for mountain pass periodic solutions of perturbed Hamiltonian systems
PublicationIn this work, we study second-order Hamiltonian systems under small perturbations. We assume that the main term of the system has a mountain pass structure, but do not suppose any condition on the perturbation. We prove the existence of a periodic solution. Moreover, we show that periodic solutions of perturbed systems converge to periodic solutions of the unperturbed systems if the perturbation tends to zero. The assumption on...
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A novel approach for processing CaAlSiON glass-ceramics by spark plasma sintering: Mechanical and electrical properties
PublicationLithium containing glassy materials can be used as solid electrolytes or electrode materials for lithium-ion batteries due to their high energy density. Conventional melt-quenched Ca11Al14Si16O49N10 glass powder containing 24 e/o N, doped with Li-ions (1, 3, and 6 wt. %) and sintered by spark plasma sintering technique (SPS) was studied. The benefits of using SPS to produce glass-ceramics are rapid heating rates compared to conventional...
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A novel (Ti/Ce)UiO-X MOFs@TiO2 heterojunction for enhanced photocatalytic performance: Boosting via Ce4+/Ce3+ and Ti4+/Ti3+ redox mediators
PublicationTitanium-substituted cerium-oxo-based UiO MOFs with terephthalate linkers modified by various groups (–Br, –NH2, –NO2) or their derivatives (N-heterocyclic or biphenyl groups) were combined with titanium dioxide in a multistep route to obtain a core-shell-like architecture. DFT simulations showed that Ce- and bimetallic Ti/Ce- MOFs exhibited different charge compensation. Extended characterization revealed the formation of heterojunctions between...
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About Unusual Diffraction and Thermal Self-Action of Magnetosonic Beam
PublicationThe dynamics of slightly diverging two-dimensional beams whose direction forms a constant angle θ with the equilibrium straight magnetic strength is considered. The approximate dispersion relations and corresponding links which specify hydrodynamic perturbations in confined beams are derived. The study is dedicated to the diffraction of a magnetosonic beam and nonlinear thermal self-action of a beam in a thermoconducting gaseous plasma....
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Acoustic Hysteresis in Flows with Different Kinds of Relaxation and Attenuation
PublicationGraphs in the thermodynamic plane acoustic pressure versus excess acoustic density representing acoustic hysteresis, are considered as indicators of relaxation processes, equilibrium parameters of a flow, and kinds of wave exciters. Some flows with deviation from adiabaticity are examined: the Newtonian flow of a thermocon- ducting gas, the flow of a gas with vibrational relaxation, the flow of liquid electrolyte with a chemical...
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Anionic states of C6Cl6 probed in electron transfer experiments
PublicationThis is the first comprehensive investigation on the anionic species formed in collisions of fast neutral potassium (K) atoms with neutral hexachlorobenzene (C6Cl6) molecules in the laboratory frame range from 10 up to 100 eV. In such ion-pair formation experiments, we also report a novel K+ energy loss spectrum obtained in the forward scattering giving evidence of the most accessible electronic states. The vertical electron affinity...
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Antibacterial properties of laser-encapsulated titanium oxide nanotubes decorated with nanosilver and covered with chitosan/Eudragit polymers
PublicationTo provide antibacterial properties, the titanium samples were subjected to electrochemical oxidation in the fluoride-containing diethylene glycol-based electrolyte to create a titanium oxide nanotubular surface. Afterward, the surface was covered by sputtering with silver 5 nm film, and the tops of the nanotubes were capped using laser treatment, resulting in an appearance of silver nanoparticles (AgNPs) of around 30 nm in diameter...
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Antiferromagnetic Order in the Rare-Earth Halide Perovskites CsEuBr3 and CsEuCl3
PublicationBulk CsEuBr3 and CsEuCl3 are experimentally shown to be magnetic semiconductors that order antiferromagnetically at Néel temperatures of 2.0 K and 1.0 K, respectively. Given that nanoparticles and thin films of CsEuCl3 have been reported to order ferromagnetically at a similar temperature, our observation of antiferromagnetic ordering in CsEuBr3 and CsEuCl3 expands the possible applications of halide perovskites to now include...
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Antiferromagnetism and mixed valency in the new Kondo lattice compound Ce3Rh4Sn7
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Born–Oppenheimer potential energy curves of NaK from the optimised atomic basis sets
PublicationThe article presents adiabatic potential energy curves of the ground and excited electronic states for the diatomic NaK molecule. The calculations were made using the ab initio computational methods to include electron correlation. The studied molecule was calculated as the effective two-electron problem, in which only the valence electrons of the molecule are explicitly taken into account. The remaining electrons with atomic nuclei...
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Cathodic Activation of Titania-Fly Ash Cenospheres for Efficient Electrochemical Hydrogen Production: A Proposed Solution to Treat Fly Ash Waste
PublicationFly ash (FA) is a waste product generated in huge amounts by coal-fired electric and steam-generating plants. As a result, the use of FA alone or in conjunction with other materials is an intriguing study topic worth exploring. Herein, we used FA waste in conjunction with titanium oxide (TiO2) to create (FA-TiO2) nanocomposites. For the first time, a cathodic polarization pre-treatment regime was applied to such nanocomposites...
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Ce site dilution effects in the antiferromagnetic heavy fermion CeIn3
PublicationLa-doped intermetallic single crystals of Ce1−xLaxIn3 were synthesized via an In self-flux method throughout the entire range (x = 0–1). The prototypical heavy-fermion compound CeIn3 shows an antiferromagnetic phase transition at 10.1 K and becomes superconducting near a critical pressure where TN is completely suppressed. As the La concentration increases, Ce moments are diluted, and the lattice constant increases linearly, satisfying Vegard’s...
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Chemical Pressure Tuning Magnetism from Pyrochlore to Triangular Lattices
PublicationGeometrically frustrated lattices combined with magnetism usually host quantum fluctuations that suppress magnetic orders and generate highly entangled ground states. Three-dimensionally (3D) frustrated magnets generally exist in the diamond and pyrochlore lattices, while two-dimensionally (2D) frustrated geometries contain Kagomé, triangular, and honeycomb lattices. In this work, we reported using chemical pressure to tune the magnetism...
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Comparative Assessment of Bacteriophage and Antibiotic Activity against Multidrug-Resistant Staphylococcus aureus Biofilms
PublicationProblems connected with biofilm-related infections and antibiotic resistance necessitate the investigation and development of novel treatment strategies. Given their unique characteristics, one of the most promising alternatives to conventional antibiotics are bacteriophages. In the in vitro and in vivo larva model study, we demonstrate that phages vB_SauM-A, vB_SauM-C, and vB_SauM-D are effective antibiofilm agents. The exposure...
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Comparison of three methods of EPR retrospective dosimetry in watch glass
PublicationIn this article we present results of our follow-up studies of samples of watch glass obtained and examined within a framework of international intercomparison dosimetry project RENEB ILC 2021. We present three methods of dose reconstruction based on EPR measurements of these samples: calibration method (CM), added dose method (ADM) and added dose&heating method (ADHM). The study showed that the three methods of dose reconstruction...
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Constructive Controllability for Incompressible Vector Fields
PublicationWe give a constructive proof of a global controllability result for an autonomous system of ODEs guided by bounded locally Lipschitz and divergence free (i.e. incompressible) vector field, when the phase space is the whole Euclidean space and the vector field satisfies so-called vanishing mean drift condition. For the case when the ODE is defined over some smooth compact connected Riemannian manifold, we significantly strengthen...
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Core–shell excitation of isoxazole at the C, N, and O K-edges – an experimental NEXAFS and theoretical TD-DFT study
PublicationThe near-edge X-ray absorption fine structure (NEXAFS) spectra of the gas-phase isoxazole molecule have been measured by collecting total ion yields at the C, N, and O K-edges. The spectral structures have been interpreted using time-dependent density functional theory (TD-DFT) with the short-range corrected SRC2-BLYP exchange–correlation functional. Experimental and calculated energies of core excitations are generally in good...
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Curlicues generated by circle homeomorphisms
PublicationWe investigate the curves in the complex plane which are generated by sequences of real numbers being the lifts of the points on the orbit of an orientation preserving circle homeomorphism. Geometrical properties of these curves such as boundedness, superficiality, local discrete radius of curvature are linked with dynamical properties of the circle homeomorphism which generates them: rotation number and its continued fraction...
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Deciphering the Molecular Mechanism of Substrate-Induced Assembly of Gold Nanocube Arrays toward an Accelerated Electrocatalytic Effect Employing Heterogeneous Diffusion Field Confinement
PublicationThe complex electrocatalytic performance of gold nanocubes (AuNCs) is the focus of this work. The faceted shapes of AuNCs and the individual assembly processes at the electrode surfaces define the heterogeneous conditions for the purpose of electrocatalytic processes. Topographic and electron imaging demonstrated slightly rounded AuNC (average of 38 nm) assemblies with sizes of ≤1 μm, where the dominating patterns are (111) and...
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DEEP LEARNING BASED ON X-RAY IMAGING IMPROVES COXARTHROSIS DETECTION
PublicationObjective: The purpose of the study was to create an Artificial Neural Network (ANN) based on X-ray images of the pelvis, as an additional tool to automate and improve the diagnosis of coxarthrosis. The research is focused on joint space narrowing, which is a radiological symptom showing the thinning of the articular cartilage layer, which is translucent to X-rays. It is the first and the most important of the radiological signs...
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Development of novel (BiO)2OHCl/BiOBr enriched with boron doped-carbon nanowalls for photocatalytic cytostatic drug degradation: Assessing photocatalytic process utilization in environmental condition
PublicationIn this work, a series of novel (BiO)2OHCl/BiOBr-x%B:DGNW (x = 0%, 1%, 1.5%, 2%) composites with different content of boron-doped diamond/graphene nanowalls (B:DGNW) were fabricated by simple solvothermal synthesis. A boron-doped diamond/graphene nanowalls (B:DGNW) were prepared by CVD method. A series of analyses: XRD, XPS, SEM, and TEM showed that the photocatalyst (BiO)2OHCl/BiOBr-x%B:DGNW with a “flower-like” morphology was...
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Dynamical nonlocality in quantum time via modular operators
PublicationWe formalize the concept of the modular energy operator within the Page and Wootters timeless framework. As a result, this operator is elevated to the same status as the more studied modular operators of position and momentum. In analogy with dynamical nonlocality in space associated with the modular momentum, we introduce and analyze the nonlocality in time associated with the modular energy operator. Some applications of our...
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Effect of Ion and Binding Site on the Conformation of Chosen Glycosaminoglycans at the Albumin Surface
PublicationAlbumin is one of the major components of synovial fluid. Due to its negative surface charge, it plays an essential role in many physiological processes, including the ability to form molecular complexes. In addition, glycosaminoglycans such as hyaluronic acid and chondroitin sulfate are crucial components of synovial fluid involved in the boundary lubrication regime. This study presents the influence of Na+, Mg2+ and Ca2+ ions...
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Effect of Nb and Al on in vitro dissolution behavior and structure of Na2O-MgO CaO-P2O5 glasses
PublicationIn vitro dissolution, structure, and thermal properties of the glass series Na2O-MgOsingle bondCaOsingle bondNb2O5 -Al2O3-P2O5 were studied. The dissolution behavior in phosphate-buffered saline (PBS) confirmed the potential bioactive properties of tested glasses. The dissolution process was found to depend on the Al, Nb, and Mg contents. Al, respectively, suppresses the Nb and accelerates the Mg release process from the glasses....
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Electrocatalytic oxidation of methanol, ethylene glycol and glycerine in alkaline media on TiO2 nanotubes decorated with AuCu nanoparticles for an application in fuel cells
PublicationIn this work, we present the catalytic and photocatalytic activity of AuCu nanostructures obtained on TiO2 nanotubes toward methanol, ethylene glycol and glycerine oxidation. The electrode material is prepared by anodization of Ti foil, thin AuCu layer sputtering and rapid thermal treatment under argon atmosphere. Scanning electron microscopy images confirmed the presence of ordered tubular architecture of TiO2 as well as nanoparticles...
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Electronic States of Tris(bipyridine) Ruthenium(II) Complexes in Neat Solid Films Investigated by Electroabsorption Spectroscopy
PublicationWe present the electric field-induced absorption (electroabsorption, EA) spectra of the solid neat films of tris(bipyridine) Ru(II) complexes, which were recently functionalized in our group as photosensitizers in dye-sensitized solar cells, and we compare them with the results obtained for an archetypal [Ru(bpy)3]2+ ion (RBY). We argue that it is difficult to establish a unique set of molecular parameter values by discrete parametrization...
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Electronic structure and physical properties of EuAuAs single crystal
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Enhanced susceptibility of SARS-CoV-2 spike RBD protein assay targeted by cellular receptors ACE2 and CD147: Multivariate data analysis of multisine impedimetric response
PublicationSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2) enters the cells through the binding of spike protein to the host cell surface-expressing angiotensin-converting enzyme 2 (ACE2) or by endocytosis mediated by extracellular matrix metalloproteinase inducer (CD147). We present extended statistical studies of the multisine dynamic electrochemical impedance spectroscopy (DEIS) revealing interactions between Spike RBD and...
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Eu2Mg3Bi4: Competing Magnetic Orders on a Buckled Honeycomb Lattice
PublicationThe honeycomb lattice and its derived variants provide information on modeling and designing quantum magnets. A novel magnetic material, Eu2Mg3Bi4, which stabilizes in a previously unknown buckled honeycomb lattice, was discovered by high-pressure and high-temperature methods. We report here on the synthesis exploration of pure single crystals, structural determination of the buckled honeycomb lattice of europium moments, and experimental observation...
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Fe3–xInSnxO6 (x = 0, 0.25, or 0.5): A Family of Corundum Derivatives with Sn-Induced Polarization and Above Room Temperature Antiferromagnetic Ordering
PublicationThree new double corundum derivative compounds, Fe3−xInSnxO6 (x = 0. 0.25, or 0.5), were synthesized at high pressure and temperature (6 GPa and 1400− 1450 °C). All of the compounds order antiferromagnetically well above room temperature (TN = 608, 532, and 432 K for x = 0, 0.25, and 0.5, respectively). The x = 0 phase crystallizes as centrosymmetric R3̅c, but the inclusion of closed-shell d10 Sn4+ induces x = 0.25 and 0.5 to crystallize...
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Featuring Semitransparent p–i–n Perovskite Solar Cells for High-Efficiency Four-Terminal/Silicon Tandem Solar Cells
PublicationTwo issues need to be resolved when fabricating p–i–n semitransparent perovskite solar cells (ST-PVSCs) for four-terminal (4 T) perovskite/silicon tandem solar cells: 1) damage to the underlying absorber (MAPbI3), electron transporting layer ([6,6]-phenyl-C61-butyric acid methyl ester, PCBM), and work function (WF) modifier (polyethylenimine, PEI), resulting from the harsh sputtering conditions for the transparent electrodes (TEs)...
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Ferromagnetism in Pr-rich binary Pr7Ru3 intermetallic compound
PublicationWe present the synthesis and experimental characterization of the binary intermetallic compound Pr7Ru3. The polycrystalline sample was prepared by arc melting pure Pr and Ru, followed by homogenization at 500 °C and 600 °C for 48 and 89 h, respectively. Powder x-ray diffraction confirms that Pr7Ru3 crystallizes in an orthorhombic crystal structure (Pnma, space group no. 62) with the lattice parameters: a = 7.3606(7) Å, b = 23.120(1)...