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Search results for: finite-gap potential
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Influence of orientational disorder on the optical absorption properties in hybrid metal‐halide perovskite CH3NH3PbI3. A combined DFT/TD‐DFT and experimental study.
PublicationAn experimental and theoretical investigation is reported to analyze the relation between the structural and absorption properties of CH3NH3PbI3 in the tetragonal phase. More than 3000 geometry optimizations were performed in order to reveal the structural disorder and to identify structures with the lowest energies. The electronic structure calculations provide an averaged band gap of 1.674 eV, which is in excellent agreement...
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When digital government matters for tourism: a stakeholder analysis
PublicationDespite the importance of governance processes for destination management and the impact of digital technology on such processes, surprisingly little academic research has explored the use of digital technology to transform public governance in the tourism sector. This conceptual paper fills this gap by conducting a digital government stakeholder analysis for the tourism sector using the digital government evolution model as its...
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Infrared techniques for natural convection investigations in channels between two vertical, parallel, isothermal and symmetrically heated plates
PublicationThe effect of the gap width between two symmetrically heated vertical, parallel, isothermal plates on intensity of natural convective heat transfer in a gas (Pr = 0.71) was experimentally studied using the balance and gradient methods. In the former method heat fluxes were determined based on measurements of the voltage and electric current supplying the heaters placed inside the walls. In the latter, heat fluxes were calculated...
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Exploring the cocrystallization potential of urea and benzamide
PublicationThe cocrystallization landscape of benzamide and urea interacting with aliphatic and aromatic carboxylic acids was studied both experimentally and theoretically. Ten new cocrystals of benzamide were synthesized using an oriented samples approach via a fast dropped evaporation technique. Information about types of known bi-component cocrystals augmented with knowledge of simple binary eutectic mixtures was used for the analysis...
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M-integral for finite anti-plane shear of a nonlinear elastic matrix with rigid inclusions
PublicationThe path-independent M-integral plays an important role in analysis of solids with inhomogeneities. However, the available applications are almost limited to linear-elastic or physically non-linear power law type materials under the assumption of infinitesimal strains. In this paper we formulate the M-integral for a class of hyperelastic solids undergoing finite anti-plane shear deformation. As an application we consider the problem...
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Application of the finite element methods in long-term simulation of the multi-physics systems with large transient response differences
PublicationApplication of the Finite Element Method (FEM) and the Multibody Dynamics Method allows analyzing of complex physical systems. Complexity of the system could be related both to the geometry and the physical description of phenomenon. The metod is the excellent tool for analyzing statics or dynamics of the mechanical systems, and permits tracking of Multi Body System (MBS) transient response for the long-term simulations and application...
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Born-Oppenheimer potential energy curves of the NaK molecule
Open Research DataAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Pi, and Delta electronic states have been calculated for the NaK molecule. All results of the presented molecular states have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Determination of terpene profiles in potential superfruits
PublicationThe aim of this work was to characterize and compare the profiles of volatile terpenes in four potential superfruits. These profiles were determined using headspace solid-phase microextraction coupled with comprehensive two-dimensional gas chromatography linked to time-of-flight mass spectrometry. The proposed technique allowed the separation and identification of 79 terpenes present in cape gooseberry, crabapple, cherry silver...
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Updating Finite Element Model of a Wind Turbine Blade Section Using Experimental Modal Analysis Results
PublicationThis paper presents selected results and aspects of themultidisciplinary and interdisciplinary research oriented for the experimental and numerical study of the structural dynamics of a bend-twist coupled full scale section of awind turbine blade structure.Themain goal of the conducted research is to validate finite elementmodel of themodified wind turbine blade section mounted in the flexible support structure accordingly to the...
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The potential of web awareness as a determinant of dually defined customer value
PublicationIn the conditions of increasing demand barrier, the enterprise’s basic capital is customers. From an enterprise point of view, this means the need to create a dual perceived and defined customer value which remains related to market value (income and development potential) and customer resource value (reference, information and cooperative potential). The progressing digitisation process transfers business processes, and thus relationships, into...
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Dynamic Perfect hashing with finite-state automata
PublicationMinimalna doskonała funkcja mieszająca dostarcza odwzorowania zbioru n niepowtarzalnych słów w zwarty zakres n liczb całkowitych. Gdy jest realizowane za pomocą automatów skończonych, odwzorowanie wynika z porządku słów (zwykle alfabetycznego) w zbiorze. Dodanie nowych słów zmieniłoby porządek słów rozpoznawanych przez automat, zmieniając całe odwzorowanie i czyniąc je bezużytecznym w wielu dziedzinach. Dlatego nazywamy je statycznym....
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Finite-difference analysis of a loaded hemispherical resonator
PublicationPrzedstawiono analizę osiowo symetrycznej struktury otwartego rezonatora he-misferycznego zawierającego warstwowe ośrodki dielektryczne. W analizie wy-korzystano metodę różnic skończonych w dziedzinie częstotliwości (FDFD). Wcelu osiągnięcia wysokiej dokładności obliczeń zastosowano zaawansowane me-tody modelowania warunków brzegowych i granicznych.
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Finite automata for compact representation of tuple dictionaries.
PublicationOpisane zostaje uogólnienie struktury danych - słownika, zwane słownikiem n-tek. Słownik n-tek przedstawia odwzorowanie n-tek łańcuchów znaków na pewne wartości. Motywacją dla powstania tej struktury danych są praktyczne zastosowania w przetwarzaniu języka i mowy, w których obszerne słowniki n-tek używane są do przedstawiania modeli języka. Przedstawiona zostaje technika oszczędnej reprezentacji słowników n-tek. Ta technika...
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Natural language dictionaries implemented as finite automata
PublicationRozdział przedstawia wykorzystanie automatów skończonych jako słowników języka naturalnego. Podane są podstawy teoretyczne. Omówione są zastosowania: realizacja doskonałej funkcji mieszającej, analizy i syntezy morfologicznej, poprawiania pisowni i dopisywania znaków diakrytycznych, wydobywanie informacji. Podano algorytmy tworzenia automatów oraz omówiono sposoby reprezentacji automatów z uwzględnieniem kompresji.
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Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory
PublicationWe present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within density functional theory (DFT), with particular emphasis on linear-scaling (LS) DFT. Often, PBCs are not physically realistic but are an unavoidable consequence of the choice of basis set and the efficacy of using Fourier transforms to compute the Hartree potential. In such...
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Greencoin information system empowering urban adaptability and eco living choices.
PublicationThere are many gamification projects focused on mitigating climate changes which has been tested or implemented worldwide. However, the gap which remains is the limited number of solutions dedicated for central European countries where the urban polices in terms of climate vulnerability are bounded. On the other hand, cities, when implementing climate-oriented policies, are focused on urban resilience, while the opportunities...
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Innovative e-learning approach in teaching based on case studies - Innocase project
PublicationThe article presents the application of innovative e-learning approach for the creation of case study content. Case study methodology is becoming more and more widely applied in modern education, especially in business and management field. Although case study methodology is quite well recognized and used in education, there are still few examples of developing e-learning content on the basis of case studies. This task is to be...
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Speed dependency of temperature effects on road traffic noise
PublicationRecently, a new literature review on the influence of temperature on tire/road noise became available, based on a compilation of large amounts of data from empirical research. This review showed that the effect of temperature is roughly double of that previously assumed and taken account of in international standards. This makes temperature one of the main sources of error in measurement results. Furthermore, it suggested that...
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Improving performance of large thrust bearings through modeling and experimentation
PublicationLarge thrust bearings are highly loaded machine elements and their failures cause serious losses. Start ups and stoppages of the bearing under load are specially critical regimes of operation. Load carrying capacity depends on the profile of the oil gap. In transient states this profile is also changing. In the design of large thrust bearings minimizing thermo-elastic deformations is an important goal, which can be accomplished...
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Compatibility of Sustainable Mater-Bi/poly(ε-caprolactone)/cellulose Biocomposites as a Function of Filler Modification
PublicationDespite their popularity and multiplicity of applications, wood–polymer composites (WPCs) still have to overcome particular issues related to their processing and properties. The main aspect is the compatibility with plant-based materials which affects the overall performance of the material. It can be enhanced by strengthening the interfacial adhesion resulting from physical and/or chemical interactions between the matrix and...
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Determining an Architectural Character for Durban Residential Streetscapes
PublicationIn the current global context and in consideration of the Sustainable Development Goals, there is a strong need for urban densification. However, this development is also driven by processes linked to the idea of capitalism and 'economic growth'. Such development often leads to the loss of the 'genius loci' of a place and sometimes even overlooks the fact that the quality of the built environment greatly influences the health and...
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Usability Testing of Mobile Applications: A Methodological Framework
PublicationLess than five percent of all mobile applications have become successful throughout 2023. The success of a new mobile application depends on a variety of factors ranging from business understanding, customer value, and perceived quality of use. In this sense, the topic of usability testing of mobile applications is relevant from the point of view of user satisfaction and acceptance. However, the current knowledge seems to be fragmented,...
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Scheduling with Complete Multipartite Incompatibility Graph on Parallel Machines
PublicationIn this paper we consider a problem of job scheduling on parallel machines with a presence of incompatibilities between jobs. The incompatibility relation can be modeled as a complete multipartite graph in which each edge denotes a pair of jobs that cannot be scheduled on the same machine. Our research stems from the works of Bodlaender, Jansen, and Woeginger (1994) and Bodlaender and Jansen (1993). In particular, we pursue the...
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Digital transformation and economic growth - DESI improvement and implementation
PublicationThe paper aims to improve the methodology of the Digital Economic and Society Index (DESI), the European Commission’s newest index to assess the development of the digital economy. In particular, we investigate whether methodological changes to the structure of DESI improve its ability to capture the digital transformation of EU economies. Using the sensitivity- based analysis, we check whether the selection of weights of individual...
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Photocatalytical properties of maze-like MoO3 microstructures prepared by anodization of Mo plate
PublicationIn this work, we present a simple method of the formation of MoO3 microstructures via an electrochemical anodization of Mo plate carried out under varied conditions. The morphology, composition and structure of samples were investigated by SEM, EDX, XRD and Raman spectroscopy. The band gap energy was estimated using the Kubelka–Munk function and was found to be 2.87 eV. Finally, the photocatalytic activities of MoO3 samples were...
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Tracking Moving Objects in Video Surveillance Systems with Kalman and Particle Filters – A Practical Approach
PublicationThis Chapter focuses on the first type of object tracking algorithms, namely on Kalman and particle filters. A theory of these algorithms may be found in many publications, there are also reports on implementation of these approaches to object tracking in video. However, developers of VCA systems still face two important problems. The first one is related to obtaining accurate measurements of positions and sizes of the tracked...
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Hybrid Finite Element Method Development for Offshore Structures’ Calculation with the Implementation of Industry Standards
PublicationIn the design process of offshore steel structures, it is typical to employ commercial calculation codes in which simulation and evaluation of results are performed on the basis of the available standards (e.g. API, DNV, Lloyds). The modeling and solution rely on finite element methods and cover the simulation of the structure’s properties along with the influence of the marine environment – sea currents, wave and wind loading,...
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Biomechanics of Lumbar Spine Injury in Road Barrier Collision–Finite Element Study
PublicationLiterature and field data from CIREN database have shown that lumbar spine injuries occur during car crashes. There are multiple hypotheses regarding how they occur; however, there is no biomechanical explanation for these injuries during collisions with road safety barriers (RSBs). Therefore, the objective of this study was to investigate the mechanics of vertebral fractures during car collisions with concrete RSBs. The finite...
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The finite difference methods of computation of X-rays propagation through a system of many lenses
PublicationThe propagation of X-ray waves through an optical system consisting of many beryllium X-ray refrac- tive lenses is considered. In order to calculate the propagation of electromagnetic in the optical sys- tem, two differential equations are considered. First equation for an electric field of a monochromatic wave and the second equation derived for complex phase of the same electric The propagation of X-ray waves through an optical system...
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The regional energy transformation in the context of renewable energy sources potential
PublicationThe topics addressed in the article concern the problem of exploiting the potential of renewable energy sources (RES) at the regional level and the problem of the course of regional energy transition processes. Throughout the world, energy transition proceeds in a specific way for each country, due to the different potential of the selected RES and political, institutional and socio-economic conditions. Energy transition processes...
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Finite element modeling of plastic hinges based on ductility demand-capacity method using nonlinear material for dynamic analysis
PublicationThe article discusses modeling plastic hinges in reinforced concrete interme-diate supports using finite elements methods. The ductility demand-capacitymethod was used to determine the geometrical parameters of cross-section plas-ticization zones, their ability to move and rotate, as well as their ductility. Dueto the varied geometry and stiffness of the supports and their nonlinear behav-ior under dynamic load, this method was...
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Structural properties of foil bearings: a closed-form solution validated with finite element analysis
PublicationFluid film thickness in a compliant foil bearing is greatly influenced by the deflection of the bearing structure. Therefore, in order to properly model performance of a foil bearing, it is mandatory that the deflection of the compliant bearing structure due to the generated hydrodynamic pressure is determined accurately. This article proposes an easy-to-use two-dimensional model, which takes into account detailed geometry of the...
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Hybrid Finite Element Method Development for Offshore Structures’ Calculation with the Implementation of Industry Standards
PublicationIn the design process of offshore steel structures, it is typical to employ commercial calculation codes in which simulationand evaluation of results are performed on the basis of the available standards (e.g. API, DNV, Lloyds). The modelingand solution rely on finite element methods and cover the simulation of the structure’s properties along with the influenceof the marine environment – sea currents, wave...
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Quasirelativistic potential energy curves and transition dipole moments of NaRb
PublicationWe report on extensive calculations of quasi-relativistic potential energy curves and, for the first time, transition dipole moments including spin-orbit and scalar-relativistic effects of the NaRb molecule. The calculated curves of the 0+, 0-, 1, 2 and 3 molecular states correlate for large internuclear separation with the fourteen lowest atomic energies up to the Na(3s ^2S_{1/2}) + Rb(7s ^2S_{1/2}) atomic limit. Several new features...
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Closed Form Constraint Equations Used to Express Frictionless Slip of Multibody Systems Attached to Finite Elements—Application to a Contact between a Double Pendulum and a Beam
PublicationThis paper focuses on the numerical modeling of the dynamics of mechanical systems. Robots that can inspect high-voltage lines inspired this research. Their control systems must anticipate potential grab positions appropriately. We intend to formulate equations dedicated to the numerical description of the robot/cable contact. The investigated problem is not straightforward, since parts of the modeled systems are numerically inhomogeneous....
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Personal Entrepreneurial Potential in the Opinion of Young Women Entering the Labor Market
PublicationIn the current economic situation in Europe the need to stimulate entrepreneurship, with the special attention to develop the entrepreneurship among women, is clearly emphasized. The action is mostly taken to encourage the use of internal potential of possible future entrepreneurs. Do we know what the potential really is ? The presented article deals with the issues of women's entrepreneurship, demonstrating results of self assessment...
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Potential Energy Curves of Diatomic Alkali Molecules Datasets
PublicationThe datasets described in this article contain potential energy curves for several diatomic systems. The data was obtained via high-performance computing using MOLPRO, a system of ab initio programs for advanced molecular electronic structure calculations. The datasets allow to model bond lengths, energy levels, spectra and time-evolution of molecular dimers for which the data are presented.
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Rigid finite elements and multibody modeling in analyses of a robot shaped elastic/plastic deformations of a beam
PublicationDynamics analysis of a system composed of a parallel manipulator and of an elastic beam is presented in the paper. Classic 3RRR parallel manipulator is considered and used to deform the beam. Elasto-plastic deformations are investigated. Rigid-finite-elements technique is employed to deal with dynamics of the beam. A multibody structure is associated with the introduced hybrid system in order to model its dynamics. Idea of the...
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Finite-difference time-domain analyses of active cloaking for electrically-large objects
PublicationInvisibility cloaking devices constitute a unique and potentially disruptive technology, but only if they can work over broad bandwidths for electrically-large objects. So far, the only known scheme that allows for broadband scattering cancellation from an electrically-large object is based on an active implementation where electric and magnetic sources are deployed over a surface surrounding the object, but whose ‘switching on’...
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Potential energy curves, transition and permanent dipole moments of KRb
PublicationWe present extensive calculations of 48 adiabatic potential energy curves of the KRb molecule. Efforts have been focused on preparing the appropriate basis sets. Compared to previous approaches, the set of new potential energy curves is extended to higher excitations, including the single-excited K(4s2S)+Rb(5d2D) and double-excited K(4p2P)+Rb(5p2P) atomic limits. Larger distances between nuclei are also taken into account. New...
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High frequency dynamics of an isotropic Timoshenko periodic beam by the use of the Time-domain Spectral Finite Element Method
PublicationIn this work results of numerical simulations and experimental measurements related to the high frequency dynamics of an aluminium Timoshenko periodic beam are presented. It was assumed by the authors that the source of beam structural periodicity comes from periodical alterations to its geometry due to the presence of appropriately arranged drill-holes. As a consequence of these alterations dynamic characteristics of the beam...
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Phospholipids as potential prevention factor in carcinogenesis
PublicationPhospholipids are a group of complex lipids, which can be used in cancer chemoprevention. Glicerophospholipids are composed of fatty acids esterified to a glycerol backbone, a phosphate group and a hydrophilic residue such as: cho- line, ethanoloamine, serine or inositol. In the sn-2 position of glicerophospholipid usually there are unsaturated fatty acids, i.e. linolenic acid, while in the sn-1 position more typi- cal are saturated...
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Study of the Effectiveness of Model Order Reduction Algorithms in the Finite Element Method Analysis of Multi-port Microwave Structures
PublicationThe purpose of this paper is to investigate the effectiveness of model order reduction algorithms in finite element method analysis of multi-port microwave structures. Consideration is given to state of the art algorithms, i.e. compact reduced-basis method (CRBM), second-order Arnoldi method for passive-order reduction (SAPOR), reduced-basis methods (RBM) and subspace-splitting moment-matching MOR (SSMM-MOR)
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Jacobi and gauss-seidel preconditioned complex conjugate gradient method with GPU acceleration for finite element method
PublicationIn this paper two implementations of iterative solvers for solving complex symmetric and sparse systems resulting from finite element method applied to wave equation are discussed. The problem under investigation is a dielectric resonator antenna (DRA) discretized by FEM with vector elements of the second order (LT/QN). The solvers use the preconditioned conjugate gradient (pcg) method implemented on Graphics Processing Unit (GPU)...
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Therapeutic Potential of Multifunctional Derivatives of Cholinesterase Inhibitors
PublicationThe aim of this work is review of tacrine analogues from the last three years, which were not included in the latest review work, donepezil and galantamine hybrids from 2015 and rivastigmine derivatives from 2014. In this account we summarize the efforts toward the development and characterization of non-toxic inhibitors of cholinesterases based on mentioned drugs with various interesting additional properties such as antioxidant,...
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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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Noncentrosymmetric Triangular Magnet CaMnTeO6: Strong Quantum Fluctuations and Role of s0 versus s2 Electronic States in Competing Exchange Interactions
PublicationNoncentrosymmetric triangular magnets offer a unique platform for realizing strong quantum fluctuations. However, designing these quantum materials remains an open challenge attributable to a knowledge gap in the tunability of competing exchange interactions at the atomic level. Here, a new noncentrosymmetric triangular S = 3/2 magnet CaMnTeO6 is created based on careful chemical and physical considerations. The model material...
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Financial Markets and Bankruptcy Systems: Is there a Relationship?
PublicationPurpose: Filling the cognitive gap in the theory of ex-post transaction costs, i.e., at the stage of enforcing market transactions by examining the relationship between friendliness/severity of the bankruptcy and restructuring law towards debtors, the level of development of financial markets, the effectiveness of the judicial system and the rate of debt recovery. Design/Methodology/Approach: In the research, the following methods...
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Compact Electromagnetic Lens Antennas Using Cascaded Metasurfaces for Gain Enhancement and Beam Steering Applications
PublicationElectromagnetic (EM) lens antenna designs using cascaded metasurfaces for gain enhancement and beam steering applications are proposed. Two different lens aperture designs are proposed and populated with aperiodic unit cells of size 0.2λo × 0.2λo. In lens Design 1, the unit cells of different phases are distributed in concentric circular zones, whereas in lens Design 2, the unit cells of different phases are distributed in vertical...
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Screen-printed Sn-doped TiO2 nanoparticles for photocatalytic dye removal from wastewater: A technological perspective
PublicationTiO2 is widely used as a photocatalyst with a wide band gap, which limited its application. Ion doping and formulating a high-quality screen-printing paste enhance its features. However, the printability of objects for advanced application seems essential nowadays. In this research, the Sn-doped TiO2 nanoparticles were prepared through a sol-gel method followed by calcination at various temperatures of 450 °C, 550 °C, 650 °C, 750...