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Reactions of Lithiated Diphosphanes R2P−P(SiMe3)Li (R = tBu and iPr) with [MeNacnacTiCl2·THF] and [MeNacnacTiCl3]. Formation and Structure of TitaniumIII and TitaniumIV β‑Diketiminato Complexes Bearing the Side-on Phosphanylphosphido and Phosphanylphosphinidene Functionalities
Publicationβ-Diketiminate complexes of TiIII-containing phosphanylphosphido ligands [MeNacnacTi(Cl){η2-P(SiMe3)- PR2}] (MeNacnac− = [Ar]NC(Me)CHC(Me)N[Ar]; Ar = 2,6- iPr2C6H3) were prepared by reactions of [MeNacnacTiCl2· THF] with lithium derivatives of diphosphanes R2P−P(SiMe3) Li (R = tBu, iPr) in toluene solutions. Surprisingly, reactions of [MeNacnacTiCl2·THF] with R2P−P(SiMe3)Li in THF solutions led to TiIV complexes containing phosphanylphosphinidene ligands...
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Cobalt(II) tri-tert-butoxysialanethiolates.Synthesis, properties, crystal and molecular structures of [Co{SSi(OtBu)3}2(L)] and[Co{SSi(OtBu)3}2(L)2] type complexes with monodentate nitrogen ligands.
PublicationThe title heteroleptic neutral cobalt(II) tri-tert-butoxysilanethiolate complexes with monodentate nitrogen bases (L) as additional ligands have been prepared by the reactions of [Co{μ-SSi(OtBu)3}{SSi(OtBu)3}(NH3)]2 (1) with respective bases. For pyridine both types have been prepared...
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Cobalt(II) and Cobalt(III) Tri‐tert‐butoxysilanethiolates. Synthesis, Properties, Crystal and Molecular Structures of [Co{μ‐SSi(OBut)3}{SSi(OBut)3}(NH3)]2 and [Co{SSi(OBut)3}2(NH3)4][SSi(OBut)3] Complexes
PublicationThe heteroleptic neutral tri‐tert‐butoxysilanethiolate of cobalt(II) incorporating ammonia as additional ligand (1) has been prepared by the reaction of a cobalt(II) ammine complex with tri‐tert‐butoxysilanethiol in water. Complex 1, dissolved in hexane, undergoes oxidation in an ammonia saturated atmosphere to the ionic cobalt(III) compound 2. Molecular and...
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Structural motifs in the Cu(II), Mn(II) and Zn(II) complexes based on N,N,N-donor dipodal or N,N,N,N-donor tripodal ligands obtained in situ: Synthesis, crystal structures and xanthine oxidase inhibition properties
PublicationA series of four novel transition metal complexes, [Cu(NCS)2L1] (1), [Mn(NCS)2L1] (2) where L1 = bis(1-(3,5-dimethylpyrazolyl)methyl)amine, [Mn(NCS)2L2] (3) and [Zn(NCS)L2]2[Zn(NCS)4] (4) where L2 = tris(1-(3,5-dimethylpyrazolyl)methyl)amine, has been obtained in situ by a one-step, one-pot synthetic path starting from 1-hydroxymethyl-3,5-dimethylpyrazole (L). The isolated complexes were fully characterised by elemental analysis,...
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The chapter analyses the K-Means algorithm in its parallel setting. We provide detailed description of the algorithm as well as the way we paralellize the computations. We identified complexity of the particular steps of the algorithm that allows us to build the algorithm model in MERPSYS system. The simulations with the MERPSYS have been performed for different size of the data as well as for different number of the processors used for the computations. The results we got using the model have been compared to the results obtained from real computational environment.
PublicationThe chapter analyses the K-Means algorithm in its parallel setting. We provide detailed description of the algorithm as well as the way we paralellize the computations. We identified complexity of the particular steps of the algorithm that allows us to build the algorithm model in MERPSYS system. The simulations with the MERPSYS have been performed for different size of the data as well as for different number of the processors used...
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Systematic Assessment of Product Quality
PublicationThe article describes an innovative metrizable idea for systemic assessments of product quality within the baking industry. Complex product quality analysis requires the employment of metrizability criteria for factors that impact the quality of the product, and these are called determinants. Therefore, such analysis is only possible with the use of systems engineering. A system represents the potential of a manufacturing process,...
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Trouble in Paradise? Barriers to Open Innovation in Regional Clusters in the Era of the 4th Industrial Revolution
PublicationThe purpose of this paper is to provide an insight into the barriers faced by clusters as open innovation intermediaries. Literature review and an empirical study were performed, involving a nation-wide survey, case studies, and in-depth interviews with cluster actors involved in open innovation activities. This article conceptually links open innovation and clusters in the context of the fourth industrial revolution, empirically...
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Hydrogen-bonded one-dimensional networks in 1:1 complexes of N,N`-bis(2-pi-rydyl)aryldiamines with anilic acid. Acta Cryst. Sect. C Crystal Struct.Commun.**2002 vol. 58 s. o735-o738, 4 rys. 4 tab. bibliogr. 15 poz. Jednowymiarowe sieci krystaliczne tworzone w wyniku oddziaływań wodorowych pomiędzy N,N`-bis(2-pirydylo)aryloaminami a kwasem anilowym.
PublicationOtrzymano związki kompleksowe kwasu anilowego z N,N`-bis(2-pirydylo)-1,4-diaminobenzenem oraz N,N`-bis(2-pirydylo)-4,4`-diaminobifenylem o stechiometrii1:1, a następnie przeprowadzono analizę rentgenograficzną monokryształów. Wobu przypadkach cząsteczki, wchodzące w skład kompleksu są powiązane ze sobąkonwencjonalnymi oddziaływaniami wodorowymi. Tym samym tworzy się jednowy-miarowa sieć krystaliczna z dziewięcioczłonowym pierścieniowym...
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Reactions of R<sub>2</sub>P-P(SiMe<sub>3</sub>)Li with [(R'<sub>3</sub>P)<sub>2</sub>PtCl<sub>2</sub>]. A General and Efficient Entrance to Phosphanylphosphinidene Complexes of Platinum. Syntheses and Structures of [(η<sub>2</sub>-P=P<sup>i</sup>Pr<sub>2</sub>)Pt(p-Tol<sub>3</sub>P)<sub>2</sub>], [(η<sub>2</sub>-P=P<sup>t</sup>Bu<sub>2</sub>)Pt(p-Tol<sub>3</sub>P)<sub>2</sub>], [{η<sub>2</sub>-P=P(N<sup>i</sup>Pr<sub>2</sub>)2}Pt(p-Tol<sub>3</sub>P)<sub>2</sub>] and [{(Et<sub>2</sub>PhP)<sub>2</sub>Pt}<sub>2</sub>P<sub>2</sub>].
PublicationReakcje pochodnych litowych difosfanów R2P-P(SiMe3)Li z (R'3P)2PtCl2 zachodzą łatwo i prowadzą do wytworzenia bocznie (side-on) związanych fosfanofosfinidenowych kompleksów platyny [(η2-P=PR2)Pt(PR'3)2] (dla R=tBu, iPr, Et2N, iPr2N). Reakcja Ph2P-P(SiMe3)Li...
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A novel method of local chirp-rate estimation of LFM chirp signals in the time-frequency domain
PublicationIn the paper, novel dynamic representations of a complex signal in the time-frequency domain are introduced. The proposed approach is based on using the gradient of the short-time Fourier transform complex phase. A channelized instantaneous complex frequency (CICF) and a complex local group delay (CLGD) are included in the presented signal representations. An application of the newly-introduced distributions is demonstrated by...
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Chirp-rate estimation of FM signals in the time-frequency domain
PublicationNovel dynamic representations of a complex signal in the time-frequency domain including: a channelized instantaneous complex frequency (CICF), a complex local group delay (CLGD) and a channelized instantaneous chirp-rate (CICR) are introduced. The proposed approach is based on the use of the gradient of the short-time Fourier transform complex phase. An interpretation of the newly-introduced distributions especially of the CICR...
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Temperature Evolution, Material Flow, and Resulting Mechanical Properties as a Function of Tool Geometry during Friction Stir Welding of AA6082
PublicationThe friction stir welding process was simulated for joining AA6082 aluminum alloy with the use of the computational fluid dynamics method. Two different tool geometries were used—a tapered cylindrical pin (simple pin) and a hexagonal pin with grooves (complex pin). The analysis of the simulations performed was discussed in terms of temperature evolution during the process, total heat input, residual stresses and material flow....
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Renovation works in buildings in the area of former defensive fortifications
Publicationhe paperpresents the Complex of Buildings which was created in Gdańsk as a result of the reconstruction and development of the remains of the defensive fortifications of Redita Napoleońska. Some of the buildings of the Building Complex, after many years of operation, were in an emergency condition and required urgent renovation and repair work. The papercontains a detailed analysis of the technicalcondition of individual...
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Numerical Test for Stability Evaluation of Discrete-Time Systems
PublicationIn this paper, a new numerical test for stability evaluation of discrete-time systems is presented. It is based on modern root-finding techniques at the complex plane employing the Delaunay triangulation and Cauchy's Argument Principle. The method evaluates if a system is stable and returns possible values and multiplicities of unstable zeros of the characteristic equation. For state-space discrete-time models, the developed test...
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Analysis of nonlinear eigenvalue problems for guides and resonators in microwave and terahertz technology
PublicationThis dissertation presents developed numerical tools for investigating waveguides and resonators' properties for microwave and terahertz technology. The electromagnetics analysis requires solving complex eigenvalue problems, representing various parameters such as resonant frequency or propagation coefficient. Solving equations with eigenvalue boils down to finding the roots of the determinant of the matrix. At the beginning, one...
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Nonlinear fuzzy control of the dissolved oxygen in activated sludge processes
PublicationWastewater treatment plant is generally a complex, multivariable, time varying and nonlinear large scale industrial system. Moreover, interactions between the components are very strong. The dissolved oxygen tracking problem is one of the most complex and fundamental issues of biological processes. Air for the aerated tanks is supplied by aeration system (blowers, pipes, diffusers). It is a complex dynamic system. The new control...
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A Comprehensive Experimental and Theoretical Study on the[{(η5-C5H5)2Zr[P(µ-PNEt2)2P(NEt2)2P]}2O Crystalline System
PublicationThe structure of tetraphosphetane zirconium complex C52H100N8OP10Zr21 was determined by single crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/c, with a = 19.6452(14), b = 17.8701(12), c = 20.7963(14)Å, α = γ = 90°, β = 112.953(7)°, V = 6722.7(8)Å3, Z = 4. The electronic structure of the organometallic complex has been characterized within the framework of Quantum Chemical Topology....
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Reactions of lithiated diphosphanes R2P-P(SiMe3)LiTHF (R = tBu, iPr) with [(PNP)TiCl2]. Two different coordination types of phosphanylphosphido ligand to the metal center.
Publication[(PNP)TiCl2] (PNP = N[2-PiPr2-4-methylphenyl]2) reacts with one equivalent of lithium derivative of diphosphane R2P-P(SiMe3)LinTHF (R = tBu, iPr) in toluene and forms the first complex with g1-coordination [(PNP)Ti(Cl){g1-P(SiMe3)-PtBu2}] (1) and complex with g2-coordination [(PNP)Ti(Cl){g2-P(SiMe3)-PiPr2}] (2) of phosphanylphosphido ligands to the titanium center. The similar reaction with two equivalents of tBu2P-P(SiMe3)LinTHF...
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Proposal of a method for effective tasks distribution in the execution of compolex problems
PublicationAn access to a great number of various services allows for decomposition of complex problems into smaller and less complex tasks. Those tasks can be presented in a form of a dependency graph. This paper shows an idea of executing such a problem using cooperating autonomous agents. Main focus of this work is cooperation covering effective tasks distribution among executors. This paper presents an algorithm for dynamic executor selection...
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Structural studies of a cold-adapted dimeric Beta-D-galactosidase from Paracoccus sp. 32d
PublicationThe crystal structure of a novel dimeric [beta]-D-galactosidase from Paracoccus sp. 32d (Par[beta]DG) was solved in space group P212121 at a resolution of 2.4 Å by molecular replacement with multiple models using the BALBES software. This enzyme belongs to glycoside hydrolase family 2 (GH2), similar to the tetrameric and hexameric [beta]-D-galactosidases from Escherichia coli and Arthrobacter sp. C2-2, respectively. It is the second...
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Interactions of telomeric proteins with nucleic acids: sequence recognition on intact and oxidatively damaged telomeres
PublicationTelomeres are complex nucleoprotein assemblies that play a vital role in the maintenance of functional ends of linear chromosomes. Telomeric DNA, composed of tandem repeats of the 5'-TTAGGG-3' motif, solves the so-called end replication problem: as chromosomes shorten with each cell division, no information is lost, and the telomere can be re-extended. In the cell, many protein factors regulate telomere length, nuclear positioning...
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Protection and renovation of public areas in a modernist city: the case of three streets in the historic City Centre of Gdynia
PublicationThis article concerns issues related to the preservation and restoration of public space in Gdynia’s city centre, which was designed and built mainly in the 1920s and 1930s. In 2007, a major part of the city centre was entered into the register of monuments asa historic complex of urban architecture. Moreover, in 2015, the area was declared a Monument of History. Protection of a complex of urban architecture covers not only the...
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DESIGN LOGICAL LINGUISTIC MODELS TO CALCULATE NECESSITY IN TRUCKS DURING AGRICULTURAL CARGOES LOGISTICS USING FUZZY LOGIC
Publication: The study is aimed to develop the logic-linguistic models to design a number of rules for the correct calculation of the vehicles needed, taking into account the technical, technological, and weather and climate conditions of the harvesting and transport complex. The article has shown that the construction of the design of logic-linguistic models was not performed earlier to solve the problem of the agro-industrial production...
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Stability analysis of interconnected discrete-time fractional-order LTI state-space systems
PublicationIn this paper, a stability analysis of interconnected discrete-time fractional-order (FO) linear time-invariant (LTI) state-space systems is presented. A new system is formed by interconnecting given FO systems using cascade, feedback, parallel interconnections. The stability requirement for such a system is that all zeros of a non-polynomial characteristic equation must be within the unit circle on the complex z-plane. The obtained...
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Wild oscillations in a nonlinear neuron model with resets: (I) Bursting, spike-adding and chaos
PublicationIn a series of two papers, we investigate the mechanisms by which complex oscillations are generated in a class of nonlinear dynamical systems with resets modeling the voltage and adaptation of neurons. This first paper presents mathematical analysis showing that the system can support bursts of any period as a function of model parameters, and that these are organized in a period-incrementing structure. In continuous dynamical...
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Thermal analysis of Magnetohydrodynamics (MHD) Casson fluid with suspended Iron (II, III) oxide-aluminum oxide-titanium dioxide ternary-hybrid nanostructures
PublicationThis study is carried out to enhance and analyze the thermal performance of non-Newtonian Casson fluid by immersing Ternary hybrid nanoparticles Fe3O4-Al2O3-TiO2 uniformly. To model the behaviour of such complex phenomena mathematically, a system of complex transport differential equations is developed by utilizing a non-Fourier heat transfer model for energy transport. The non-dimensional system of transport equations involving...
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Multiple jets impingement – numerical analysis by the ζ-f and hybrid VLES turbulence models
PublicationPresented paper summarizes the Authors findings referring to the numerical analyses of the jet impinging phenomena in the case of complex jets configurations in various applications e.g. in the heat exchangers. Multiple jets interference resulting in the cross-flow and the surface curvature are the factors which impose the need of advanced turbulence models utilization. The outcome of the research based on the ζ-f turbulence model...
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Electrical properties of hybrid planar diode based on palladium phthalocyanine and titanium dioxide
PublicationThis work details experimental studies of a planar diode made of indium tin oxide/titanium dioxide/palladium phthalocyanine/gold. The rectification ratio of current was 105 at 1.5 V. The analysis of the electrical properties of the system was based on small signal complex capacitance spectra measured in the frequency range of 25 Hz-1 MHz at different values of bias. No depletion region at the TiO2/PdPc interface was observed. Forward...
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Block Conjugate Gradient Method with Multilevel Preconditioning and GPU Acceleration for FEM Problems in Electromagnetics
PublicationIn this paper a GPU-accelerated block conjugate gradient solver with multilevel preconditioning is presented for solving large system of sparse equations with multiple right hand-sides (RHSs) which arise in the finite-element analysis of electromagnetic problems. We demonstrate that blocking reduces the time to solution significantly and allows for better utilization of the computing power of GPUs, especially when the system matrix...
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How proteins bind to DNA: target discrimination and dynamic sequence search by the telomeric protein TRF1
PublicationTarget search as performed by DNA-binding proteins is a complex process, in which multiple factors contribute to both thermodynamic discrimination of the target sequence from overwhelmingly abundant off-target sites and kinetic acceleration of dynamic sequence interrogation. TRF1, the protein that binds to telomeric tandem repeats, faces an intriguing variant of the search problem where target sites are clustered within short fragments...
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RESIDENTIAL FUNCTION IN MULTI-CRITERIA MULTIFUNCTIONAL BUILDING SYSTEM DESIGN PROCESS
PublicationThe paper presents the multi-criteria approach in the design process of residential structure as a part of a multifunctional building system. The purpose of work was to broaden the field of multifunctional building system design process. Background for the presented work is to define the direction of architectural growth of the modern city center area where actually are built complex and large capacity structures with a great impact...
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Commercial systems for automatic detection of events. Features, limitations and potential solutions
PublicationVideo Content Analysis (VCA). Motion detection. Example of complex VCA system. Commercial VCA systems and their applications. Limitations and problems. Possible solutions.
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Trans-Dichloridobis(triisopropylphosphine-kP)palladium(II)
PublicationThe title compound, [PdCl2(C9H21P)2], is a centrosymmetric mononuclear palladium(II) complex. The PdII atom, which lies on an inversion center, is in a square-planar geometry.
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Syntactic modular decomposition of large ontologies with relational database
PublicationSupport for modularity allows complex ontologies to be separated into smaller pieces (modules) that are easier to maintain and compute. Instead of considering the entire complex ontology, users may benefit more by starting from a problem-specific set of concepts (signature of problem) from the ontology and exploring its surrounding logical modules. Additionally, an ontology modularization mechanism allows for the splitting up of...
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Environmentally friendly polymer-rubber composites obtained from waste tyres: A review
PublicationThe paper is transdisciplinary. The complex overview on changes in policy and approach to waste tyres that leads to both solving environmental problem of post consumer tyres and creating environmentally friendlier novel materials are presented. It is shown that in the world, the amount of polymer wastes increases every year. Most of them are in the form of post-consumer tyres. Recycling and recovery of such tyres is a serious environmental...
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Modal parameters identification with Particle Swarm Optimization
PublicationThe paper presents method of the modal parameters identification based on the Particle Swarm Optimization (PSO) algorithm [1]. The basic PSO algorithm is modified in order to achieve fast convergence and low estimation error of identified parameters values. The procedure of identification as well as algorithm modifications are presented and some simple examples for the SISO systems are provided. Results are compared with the results...
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Proces zmiany sprzedawcy energii elektrycznej w Polsce dla odbiorcy w gospodarstwie domowym
PublicationW publikacji przedstawiono proces zmiany sprzedawcy energii elektrycznej dla odbiorcy w gospodarstwie domowym, prowadzony w detalicznym segmencie rynku energii. Szczególny nacisk położono na proces bazujący na generalnej umowie dystrybucji dla usługi kompleksowej. Odniesiono się do wszystkich, istotnych regulacji mających zastosowanie do poruszanych kwestii, ze szczególnym uwzględnieniem zapisów instrukcji ruchu i eksploatacji...
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Novel luminescent calixarene-based lanthanide materials: From synthesis and characterization to the selective detection of Fe3+
PublicationCalix[n]arene-based coordination networks are an emerging class of materials with intriguing properties resulted from the presence of the cavity-like structure of the macrocycle and metallic nodes. In this work, four novel luminescent materials based on calix[4]arene-carboxylate and lanthanides (Eu3þ and Tb3þ) were prepared by two synthetic approaches, solvothermal (CDA-Eu-ST) and slow diffusion (CDA-Eu-RT, CDA-Tb-RT, CTA-Tb-complex)...
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Dissociative electron attachment and anion-induced dimerization in pyruvic acid
PublicationWe report partial cross sections for the dissociative electron attachment to pyruvic acid. A rich fragmentation dynamics is observed. Electronic structure calculations facilitate the identification of complex rearrangement reactions that occur during the dissociation. Furthermore, a number of fragment anions produced at electron energies close to 0 eV are observed, that cannot originate from single electron-molecule collisions....
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APIS – Agent Platform for Integration of Services
PublicationThe paper presents an approach to creating the platform for development and evaluation of complex tasks execution algorithms. Proposed solution is based on an agent paradigm where independent peers can cooperate and negotiate in order to execute specified tasks which are defined only by the final output description. Tasks are realized by the means of services exposed by different peers. In case when there is no single service fulfilling...
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Linking Fashion and Tourism: From Body to Clothing and Lifestyle
PublicationThere are many profound links between fashion and tourism. This chapter provides a critical reflection, mainly from a philosophical, historical, and linguistic perspective, on the dynamic relationship and parallel evolution between these two sectors. It explains how their intercon nectedness form and mirror contemporary society. This chapter classifies the connections between the two, starting with the person, her body, and the...
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Socio-economic exclusion as a hindrance of economic development. A comparative study for European countries
PublicationThe paper consists of multidimentional analysis of social and economic exclusions which are treated as main barriers for economic development. This complex study covers all European countries. The timespan is set for 2004-2011
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The Impact of Contemporary Technology on Shell Structures: Material and Light Solutions
PublicationWith the development of technology and the materials used, shell structures have developed into more complex forms. This article is a comparison between contemporary and historical shell structures. The change is an effect of the evolution in the design process that is the result of parametric design thinking. The study aims to investigate the impact of new technologies on the architectural form of shell structures. Was there any...
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An Analysis of Elliptical-Rectangular Multipatch Structure on Dielectric-Coated Confocal and Nonconfocal Elliptic Cylinders
PublicationA rigorous analysis of the resonance frequency problem of an elliptical-rectangular microstrip structure mounted on dielectric-coated elliptic conducting cylinder, with electrically small radius, is investigated in this paper. A full-wave analysis and a moment-method calculation are employed. The analysis is carried out considering the expansion of the field as a series of Mathieu functions. The complex resonance frequencies of...
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Effectiveness of a mathematical model in simulating nonlinear mechanical behaviour of a seismic isolation system made of polymeric bearings
PublicationThe present study was focused on determining the effectives of a nonlinear mathematical model in simulating complex mechanical behaviour of a seismic isolation system made of Polymeric Bearings. The proposed mathematical model defines the lateral force as a nonlinear function of the shear displacement and the deformation velocity. The effectiveness of the proposed mathematical model was verified by comparing the seismic response...
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A Note on Fractional Curl Operator
PublicationIn this letter, we demonstrate that the fractional curl operator, widely used in electromagnetics since 1998, is essentially a rotation operation of components of the complex Riemann–Silberstein vector representing the electromagnetic field. It occurs that after the wave decomposition into circular polarisations, the standard duality rotation with the angle depending on the fractional order is applied to the left-handed basis vector...
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Generation and Characterization of a DNA-GCN4 Oligonucleotide-Peptide Conjugate: The Impact DNA/Protein Interactions on the Sensitization of DNA
PublicationRadiotherapy, the most common therapy for the treatment of solid tumors, exerts its effects by inducing DNA damage. To fully understand the extent and nature of this damage, DNA models that mimic the in vivo situation should be utilized. In a cellular context, genomic DNA constantly interacts with proteins and these interactions could influence both the primary radical processes (triggered by ionizing radiation) and secondary reactions,...
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Evaluation and cellular responses of modulators of TRF1/TRF2 protein’s function as potential anticancer drugs interfering with telomeric shelterin’s function
PublicationA number of proteins that interact with telomeres have been identified in human cells, indicating the high plasticity of human nucleoprotein complex organization. The most important complex is the "shelterin" complex, which consists of six proteins: TRF1, TRF2, TIN2, POT1, TPP1. The TRF1 and TRF2 directly bind to telomeric double-stranded DNA and the TIN2 protein. The TIN2 protein also binds to the TPP1 protein, stabilizing the...
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Social development – a multidimensional approach to social development analysis. Country level evidence.
PublicationThe paper constitutes an extensive analysis of level of social development in multidimensional and complex way. The study covers 144 world countries. Each country is analyzed in from the perspective of 8 non-income variables in 2011.
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A Novel Ru(II) Polypyridine Black Dye Investigated by Resonance Raman Spectroscopy and TDDFT Calculations
PublicationThe optical properties of a new(bipyridine)2Ru(4H-imidazole) complex presenting a remarkablebroad absorption in the visible range are investigated. Thestrong overlap of the absorption with the solar radiationspectrum renders the studied complex promising as a blackabsorber and hence as a starting structure for applications inthe field of dye-sensitized solar cells. The correlations betweenstructural and electronic features for...