Wyniki wyszukiwania dla: LINEAR-SCALING DENSITY FUNCTIONAL THEORY
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Interactions of telomeric proteins with nucleic acids: sequence recognition on intact and oxidatively damaged telomeres
PublikacjaTelomeres 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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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublikacjaThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Snapshot of micro-animals and associated biotic and abiotic environmental variables on the edge of the south-west Greenland ice sheet
PublikacjaMicroinvertebrates play a role as top consumers on glaciers. In this study we tested what kind of cryoconite material the animals inhabit (mud vs granules) on the edge of the Greenland ice sheet (GrIS) in the south-west. We also tested the links between the densities of micro-fauna in cryoconite material and selected biotic (algae, cyanobacteria, bacterial abundances) and abiotic (water depth, pH, ion content, radionuclides) factors....
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On the non-linear dynamics of torus-shaped and cylindrical shell structures
PublikacjaIn this study, the non-linear dynamic analysis of torus-shaped and cylindrical shell-like structures has been studied. The applied material is assumed as the functionally graded material (FGM). The structures are considered to be used for important machines such as wind turbines. The effects of some environmental factors on the analysis like temperature and humidity have been considered. The strain field has been calculated in...
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Assessment of dynamic characteristics of thin cylindrical sandwich panels with magnetorheological core
PublikacjaBased on the equivalent single-layer linear theory for laminated shells, free and forced vibrations of thin cylindrical sandwich panels with magnetorheological core are studied. Five variants of available magnetorheological elastomers differing in their composition and physical properties are considered for smart viscoelastic core. Coupled differential equations in terms of displacements based on the generalized kinematic hypotheses...
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Unusual structural properties of water within the hydration shell of hyperactive antifreeze protein
PublikacjaMany hypotheses can be encountered explaining the mechanism of action of antifreeze proteins. One widespread theory postulates that the similarity of structural properties of solvation water of antifreeze proteins to ice is crucial to the antifreeze activity of these agents. In order to investigate this problem, the structural properties of solvation water of the hyperactive antifreeze protein from Choristoneura fumiferana were...
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Normal-form preemption sequences for an open problem in scheduling theory
PublikacjaStructural properties of optimal preemptive schedules have been studied in a number of recent papers with a primary focus on two structural parameters: the minimum number of preemptions necessary, and a tight lower bound on shifts, i.e., the sizes of intervals bounded by the times created by preemptions, job starts, or completions. These two parameters have been investigated for a large class of preemptive scheduling problems,...
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Microstructure and corrosion behaviour of carbon steel and ferritic and austenitic stainless steels in NaCl solutions and the effect of p-nitrophenyl phosphate disodium salt
PublikacjaThe microstructure and corrosion behavior of carbon steel (CSA516) and ferritic (SS410) and austenitic (SS304L) stainless steels were studied and compared. Corrosion tests were carried out in 0.5 M NaCl solutions. Rates of corrosion were monitored based on weight loss, Tafel extrapolation and linear polarization resistance (LPR) methods. Rates of corrosion were ranked following the order: CSA516 >> SS410 > SS304L. The impact of...
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Shrinking-shifting and amplifying-shifting device using transformation optics
PublikacjaBased on transformation optics (TO), this paper uses geometric divisions and linear coordinate transformations to design “shrinking-shifting—and reshaping”, and “amplifying-shifting—and reshaping” devices. The proposed devices can reshape the sizes and locations of the wrapped-objects inside the core-region. The shrinking-shifting device shrinks the larger object into a smaller one and shifts it to different location, whereas the...
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Cross-Linking, Morphology, and Physico-Mechanical Properties of GTR/SBS Blends: Dicumyl Peroxide vs. Sulfur System
PublikacjaIn this work, ground tire rubber and styrene–butadiene block copolymer (GTR/SBS) blends at the ratio of 50/50 wt%, with the application of four different SBS copolymer grades (linear and radial) and two types of cross-linking agent (a sulfur-based system and dicumyl peroxide), were prepared by melt compounding. The rheological and cross-linking behavior, physico-mechanical parameters (i.e., tensile properties, abrasion resistance,...
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Interfacially modified LDPE/GTR composites with non-polar elastomers: From microstructure to macro-behavior
PublikacjaThis paper provides some new insights into the mechanism of interaction and modifications in thermoplastic composites based on low density polyethylene (LDPE), ground tire rubber (GTR) and non-polar elastomer. The composites were prepared using a co-rotating twin-screw extruder at variable LDPE/GTR ratio and constant elastomer content. Two types of commercial elastomer were applied: styrene-butadiene-styrene (SBS) block copolymers (Kraton®)...
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The Analysis of Working Parameters Decrease in Photovoltaic Modules as a Result of Dust Deposition
PublikacjaThe aspect of dust accumulation on the surface of photovoltaic (PV) modules should be thoroughly understood in order to minimize possible obstacles affecting energy generation. Several elements affect the amount of pollutant gathered on the surface of a solar device, mainly its localization, which is irreversibly linked to factors such as annual rainfall, occasional snow coverage, or, in a dry climate, increased blow of dust during...
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Application of shifted Chebyshev polynomial-based Rayleigh–Ritz method and Navier’s technique for vibration analysis of a functionally graded porous beam embedded in Kerr foundation
PublikacjaPresent study is dealt with the applicability of shifted Chebyshev polynomial based Rayleigh-Ritz method and Navier’s technique on free vibration of Functionally Graded (FG) beam with uniformly distributed porosity along the thickness of the beam. The material properties such as Young’s modulus, mass density, and Poisson’s ratio are also considered to vary along the thickness of the FG beam as per the power-law exponent model....
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Non-ergodic fragmentation upon collision-induced activation of cysteine–water cluster cations
PublikacjaCysteine–water cluster cations Cys(H2O)3,6 + and Cys(H2O)3,6H+ are assembled in He droplets and probed by tandem mass spectrometry with collision-induced activation. Benchmark experimental data for this biologically important system are complemented with theory to elucidate the details of the collisioninduced activation process. Experimental energy thresholds for successive release of water are compared to water dissociation energies...
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Plant-based meat substitute analysis using microextraction with deep eutectic solvent followed by LC-MS/MS to determine acrylamide, 5-hydroxymethylfurfural and furaneol
PublikacjaFor the analysis of plant-based meat substitutes and the determination of Maillard reaction products such as acrylamide, 5-hydroxymethylfurfural and furaneol, a novel and effective procedure based on hydrophobic natural deep eutectic solvent and liquid chromatography coupled with tandem mass spectrometry was developed for the first time. The 49 compositions of the deep eutectic solvents were designed and screened to select the...
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Experimental and Numerical Investigation of Tensile and Flexural Behavior of Nanoclay Wood-Plastic Composite
PublikacjaIn this study, the effect of wood powder and nanoclay particle content on composites’ mechanical behavior made with polyethylene matrix has been investigated. The wood flour as a reinforcer made of wood powder was at levels of 30, 40, and 50 wt.%, and additional reinforcement with nanoclay at 0, 1, 3, and 5 wt.%. Furthermore, to make a composite matrix, high-density polyethylene was used at levels of 70, 60, and 50% by weight....
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Ruch wirowy wywoływany przez ultradźwięk w płynach z relaksacją
PublikacjaRozprawa doktorska poświęcona jest badaniu ruchu wirowego wywoływanego przez ultradźwięk w różnych modelach płynów z relaksacją. Ma ona charakter teoretyczny, jednak wykorzystanie uzyskanych dzięki niej wyników może przynieść lepsze zrozumienie ruchu wirowego wywoływanego przez siłę akustyczną. W I rozdziale rozprawy przedstawione zostały ogólne rozważania dotyczące akustyki nieliniowej. Rozdział II dotyczy ruchu wirowego wywoływanego...
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Elastic scattering of electrons by water: An ab initio study
PublikacjaIn this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates. Its main feature is represented by the ability of calculating accurate wave functions for continuum states of polycentric systems via the solution of the Lippmann-Schwinger equation, including both the correlation effects and multi-scattering...
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Tomasz Gzella mgr inż.
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Robust asymptotic super twisting sliding mode observer for non-linear uncertain biochemical systems
PublikacjaThe problem of state estimation (reconstruction of the state vector) for a given class of biochemical systems under uncertain system dynamics has been addressed in this paper. In detail, the bioreactor at a water resource recovery facility represents the considered biochemical systems. The biochemical processes taking place in the bioreactor have been modelled using an activated sludge model. Based on this model, an appropriate...
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Electromagnetic Control and Dynamics of Generalized Burgers’ Nanoliquid Flow Containing Motile Microorganisms with Cattaneo–Christov Relations: Galerkin Finite Element Mechanism
PublikacjaIn our research work, we have developed a model describing the characteristics of the bio-convection and moving microorganisms in the flows of a magnetized generalized Burgers’ nanoliquid with Fourier’s and Fick’s laws in a stretchable sheet. Considerations have been made to Cattaneo–Christov mass and heat diffusion theory. According to the Cattaneo–Christov relation, the Buongiorno phenomenon for the motion of a nanoliquid in...
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Modelling of laminated glass PVB walls of buildings exposed to vehicle impact with different speeds
PublikacjaThis paper presents an analytical model, developed for laminated glass subjected to a low-velocity impact. It has the ability to capture glass cracks as well as large non-linear deformations. It is based mathematically on the firstorder deformation concept, which considers the effect of membrane and transverse shear as well as bending. This theory uses damage mechanics to capture the glass cracking. For this purpose, several experiments...
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On the well posedness of static boundary value problem within the linear dilatational strain gradient elasticity
PublikacjaIn this paper, it is proven an existence and uniqueness theorem for weak solutions of the equilibrium problem for linear isotropic dilatational strain gradient elasticity. Considered elastic bodies have as deformation energy the classical one due to Lamé but augmented with an additive term that depends on the norm of the gradient of dilatation: only one extra second gradient elastic coefficient is introduced. The studied class...
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A city is not a tree: a multi-city study on street network and urban life
PublikacjaChristopher Alexander, a British-American scholar, differentiated an old (natural) city from a new (planned) one by structure. The former resembles a “semilattice”, or a complex system encompassing many interconnected sub-systems. The latter is shaped in a graph-theoretical “tree”, which lacks the structural complexity as its sub-systems are compartmentalized into a single hierarchy. This structural distinction explains why, or...
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Spin-Resolved Band Structure of Hoffman Clathrate [Fe(pz)2Pt(CN)4] as an Essential Tool to Predict Optical Spectra of Metal–Organic Frameworks
PublikacjaParamount spin-crossover properties of the 3D-Hoffman metalorganic framework (MOF) [Fe(pz)2Pt(CN)4] are generally described on the basis of the ligand field theory, which provides adequate insight into theoretical and simulation analysis of spintronic complexes. However, the ligand field approximation does not take into account the 3D periodicity of the actual complex lattice and surface effects and therefore cannot predict a full-scale...
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Exsolution of Ni nanoparticles on the surface of cerium and nickel co-doped lanthanum strontium titanate as a new anodic layer for DIR-SOFC. Anti-coking potential and H2S poisoning resistance of the prepared material
PublikacjaThe aim of this study was to evaluate a new catalytic material for biogas fueled DIR-SOFC. This material was a perovskite-type SrTiO3 doped with La, Ce and Ni of a general formula La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-σ (LSCNT). Additional preparation steps were undertaken to promote a nickel exsolution process. Heat post-treatment of powders in a humidified H2 resulted in an intensive growth of nickel nanoparticles (NPs) while the temperature...
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Linear game non-contextuality and Bell inequalities—a graph-theoretic approach
PublikacjaWe study the classical and quantum values of a class of one-and two-party unique games, that generalizes the well-known XOR games to the case of non-binary outcomes. In the bipartite case the generalized XOR(XOR-d) games we study are a subclass of the well-known linear games. We introduce a 'constraint graph' associated to such a game, with the constraints defining the game represented by an edge-coloring of the graph. We use the...
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CONSUMERS’ APPROACH TO THE CREDIBILITY OF THE INFLATION FORECASTS PUBLISHED BY CENTRAL BANKS: A NEW METHODOLOGICAL SOLUTION
PublikacjaModern monetary policy focuses on credibility and shaping inflation expectations. In keeping with the concept of inflation forecast targeting, the inflation forecasts published by central banks play a crucial role in the instrument rate decision-making process and may be treated as a specific intermediate target. This study proposes an inflation forecast credibility index, the scope of which is narrowed to non-specialists’ approach...
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Compressive Sensing Approach to Harmonics Detection in the Ship Electrical Network
PublikacjaThe contribution of this paper is to show the opportunities for using the compressive sensing (CS) technique for detecting harmonics in a frequency sparse signal. The signal in a ship’s electrical network, polluted by harmonic distortions, can be modeled as a superposition of a small number of sinusoids and the discrete Fourier transform (DFT) basis forms its sparse domain. According to the theory of CS, a signal may be reconstructed...
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Review of Selected Methods for Prediction of Added Resistance in Following Waves
PublikacjaThe added resistance in waves is a mean value of non-linear, second order reaction of a ship to incoming waves. In the beginning of the 20th century, the experimental methods for investigation of ship hydrodynamics at model scale were developed. They allowed the evaluation of added resistance by measurements in irregular waves (directly) or by measurements in regular waves (in-direct method). The main goal was to find more precise...
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Determination of trace levels of eleven bisphenol A analogues in human blood serum by high performance liquid chromatography–tandem mass spectrometry
PublikacjaChemicals showing structural or functional similarity to bisphenol A (BPA), commonly called BPA analogues, have recently drawn scientific attention due to their common industrial and commercial application as a substitute for BPA. In the European Union, the use of BPA has been severely restricted by law due to its endocrine disrupting properties. Unfortunately, it seems that all BPA analogues show comparable biological activity,...
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Selected anionic and cationic surface active agents: case study on the Kłodnica sediments
PublikacjaSurface active agents (surfactants) are a group of chemical compounds, which are used as ingredients of detergents, cleaning products, cosmetics and functional products. After use, wastes containing surfactants or their degradation products are discharged to wastewater treatment plants or directly into surface waters. Due to their specific properties of SAAs, compounds are able to migrate between different environmental compartments...
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The image of the City on social media: A comparative study using “Big Data” and “Small Data” methods in the Tri-City Region in Poland
Publikacja“The Image of the City” by Kevin Lynch is a landmark planning theory of lasting influence; its scientific rigor and relevance in the digital age were in dispute. The rise of social media and other digital technologies offers new opportunities to study the perception of urban environments. Questions remain as to whether social media analytics can provide a reliable measure of perceived city images? If yes, what implication does...
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Two-body dissociation of isoxazole following double photoionization – an experimental PEPIPICO and theoretical DFT and MP2 study
PublikacjaThe 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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Contr-rotating eccentric-mass rotors used as exciters of sinusoidal forces applied to elastically supported bodies
PublikacjaThe work focuses on aspects of multibody dynamics. Investigated object is a mass driven by rotations of an inertial shaker. Resulting vibrational set consists of two counter-rotating identically-unbalanced rotors. Since the mass centres of the rotors do not coincide with the axes of their rotations, significant centrifugal forces arise during rotations. As both rotors are identically unbalanced, the inter-axial force components...
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Optimal edge-coloring with edge rate constraints
PublikacjaWe consider the problem of covering the edges of a graph by a sequence of matchings subject to the constraint that each edge e appears in at least a given fraction r(e) of the matchings. Although it can be determined in polynomial time whether such a sequence of matchings exists or not [Grötschel et al., Combinatorica (1981), 169–197], we show that several questions about the length of the sequence are computationally intractable....
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Types of Markov Fields and Tilings
PublikacjaThe method of types is one of the most popular techniques in information theory and combinatorics. However, thus far the method has been mostly applied to one-dimensional Markov processes, and it has not been thoroughly studied for general Markov fields. Markov fields over a finite alphabet of size m ≥ 2 can be viewed as models for multi-dimensional systems with local interactions. The locality of these interactions is represented...
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On a flexomagnetic behavior of composite structures
PublikacjaThe popularity of the studies is getting further on the flexomagnetic (FM) response of nano-electro-magneto machines. In spite of this, there are a few incompatibilities with the available FM model. This study indicates that the accessible FM model is inappropriate when considering the converse magnetization effect that demonstrates the necessity and importance of deriving a new FM relation. Additionally, the literature has neglected...
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Krótko- i długookresowe skorygowane krańcowe skłonności do konsumpcji. Gospodarka Polski w latach 1995-2018
PublikacjaWe wstępnej części artykułu - odwołując się do teorii Keynesa - omówiono i zdefiniowano podstawowe relacje makroekonomiczne pomiędzy konsumpcją globalną a produktem krajowym brutto. W następnej kolejności przeprowadzono analizę informacji statystycznych dotyczących prywatnych wydatków konsumpcyjnych gospodarstw domowych (C) oraz globalnych wydatków konsumpcyjnych społeczeństwa (CO) na tle produktu krajowego brutto (PKB) w Polsce...
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Effect of bio-based components on the chemical structure, thermal stability and mechanical properties of green thermoplastic polyurethane elastomers
PublikacjaIt seems to be obvious that conditions changes during polyols synthesis have impact on the polyols properties. Even the chemical formula is the same or similar, physicochemical properties and also molecular weight of polyols might be different and are significant in term of future polyurethanes properties and processing. In this work, fully bio-based poly(propylene succinate)s synthesized at different temperature conditions were...
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Thermally tuneable optical and electrochemical properties of Au-Cu nanomosaic formed over the host titanium dimples
PublikacjaAu-Cu nanostructures offer unique optical and catalytic properties unlike the monometallic ones resulting from the specific interaction. Among others, they have the ability to exhibit surface plasmon resonance, electrochemical activity towards the oxygen and hydrogen evolution reaction (OER, HER) as well as improved photoresponse in relation to monometalic but those properties depend highly on the substrate where bimetallic structures...
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Chemiluminogenic acridinium salts: A comparison study. Detection of intermediate entities appearing upon light generation
PublikacjaThe nine derivatives of acridine-9-carboxylic acid (CMADs) capable for chemiluminescence (CL), representing various classes of compounds were isolated in a chemically pure state (assessed by RP-HPLC) and identified using high resolution mass spectrometry (ESI-QTOF) and magnetic resonance (1H NMR) techniques. Among them are aryl acridinium esters, containing certainly selected and located substituents in both aromatic systems, an...
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Some aspects of the constitutive modelling of natural fine grained soils
PublikacjaThe monograph deals with selected problems of the constitutive modelling of natural fine grained soils commonly known as clays. The main idea is not to propose a unified model which is capable of describing all known features of mechanical behaviour of fine grained soils. Instead, separate models are proposed describing the mechanical behaviour of heavily overconsolidated, lightly overconsolidated and normally consolidated clays....
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Destruction of shell structures under the dynamic load on the human skull trauma basis
PublikacjaThe main aim of this work is to investigate patterns of potential orbital bone fractures due to mechanical injuries. The solution of the main problem is followed by analysis of several testing examples having straight correlation with civil engineering structures, in which materials of wide range of stiffness are applied. To solve the main problem, the three-dimensional finite element method (FEM) model of the orbital region has...
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Reduced-Cost Microwave Design Closure by Multi-Resolution EM Simulations and Knowledge-Based Model Management
PublikacjaParameter adjustment through numerical optimization has become a commonplace of contemporary microwave engineering. Although circuit theory methods are ubiquitous in the development of microwave components, the initial designs obtained with such tools have to be further tuned to improve the system performance. This is particularly pertinent to miniaturized structures, where the cross-coupling effects cannot be adequately accounted...
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Rekonstrukcja ewolucji układu przestrzennego średniowiecznego miasta i portu Szczecin Reconstruction of the Spatial Evolution of the Medieval City and Port of Szczecin
PublikacjaPraca rekonstruuje ewolucję układu osadniczego Szczecina w okresie od połowy VIII w. do początku XIV w., w oparciu o interpretację dostępnej literatury naukowej dotyczącej historii i archeologii Szczecina oraz metodę analizy planistycznej. Bardzo istotnym elementem opisu struktury urbanistycznej wczesnośredniowiecznego Szczecina było określenie roli i położenia portu. W wyniku analizy zmian układu przestrzennego miasta w omawianym...
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Novel DNA-binding protein from Nanoarchaeum equitans Kin4-M binds all kinds of nucleic acids
PublikacjaNanoarchaeum equitans is the only known representative of Archaea phylum Nanoarchaeota and stands out as one of the tiniest known living organism. What is more it has smallest genome, which is only 490.885 base pairs long. It is also one of the most compact genomes. According to predictions about 95% of the DNA encodes proteins or stable RNA. Nanoarchaeum equitans lacks genes for most vital metabolic pathways including lipid, cofactor,...
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Modelling and analysis of medium frequency transformers for power converters
PublikacjaThe evolutions in power systems and electric vehicles, related to the economic opportunities and the environmental issues, bring the need of high power galvanically isolated DC-DC converter. The medium frequency transformer (MFT) is one of its key components, enabled by the increasing switching frequency of modern power semiconductors like silicon carbide transistors or diodes. The increased operating frequency offers small...
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Dzielnica Reprezentacyjna Gdyni i jej powojenne oraz współczesne interpretacje
PublikacjaThe concept of the Premiere District in Gdynia was first conceived in the 1920s and from that time on it constantly accompanied the history of the city. It derivated from the idea of creating a symbol of Poland's regaining independence after the first World War and the successful creation of the new port and city on the Baltic coast. As the result of that development, Gdynia was named the maritime capital of Poland and was treated...