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A Molecular dynamics study of the influence of chemical reduction on the structure of amorphous germania
PublikacjaPraca poświęcona jest badaniom struktury blisko- i średniozasięgowej redukowanego amorficznego tlenku germanu o składzie 1Ge 1GeO2 za pomocą symulacji dynamiczno-molekularnych. Symulacje MD realizowano w zespole mikrokanonicznym (NVE), z wykorzystaniem dwuciałowego potencjału oddziaływania miedzyatomowego Borna-Mayera-Hugginsa. Wyraźnie widoczna tendencja do aglomeracji neutralnych atomów Ge została porównana z tendencją do aglomeracji...
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Investigations of non-uniform structure of the tetacene layer by photoen-hanced current
PublikacjaBadano stany pułapkujące nośniki w powierzchniowych obszarach warstwy tetra-cenu. W badaniach wykorzystano metodę prądów fotowzmocnionych. Wykazano obe-cność różnych rozkładów energetycznych pułapek przy obu powierzchniach war-stw tetracenu.
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The structure of Pb-PbO-SiO2 glass via molecular dynamics simulation
PublikacjaPraca poświęcona jest badaniom struktury blisko i średniozasięgowej częściowo zredukowanego szkła ołowiowo-krzemianowego o stechiometrii 1Pb1PbO1SiO2 uzyskanego na drodze symulacji dynamiczno-molekularnych. Otrzymane rezultaty porównamy z danymi otrzymanymi dla szkła niemodyfikowanego (2PbO1SiO2) i całkowicie zredukowanego (2Pb1SiO2).
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The structure of porous and spontaneously densified amorphous PbSiO3: a Molecular Dynamics study.
PublikacjaW pracy zaproponowano nową metodę numerycznego otrzymywania strukturporowatych metodą dynamiki molekularnej. Metoda polega na rozpoczęciu symulacji z ładunkami ekranowanymi i stopniowym zwiększaniu ich do pełnych ładunków jonowych. Metodę zastosowano do układu PbSiO3.
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Research on deformations of laser-welded joint of a steel sandwich structure model.
PublikacjaPrzedstawiono problemy związane z zachowaniem złącza laserowego pod obciążeniem zginającym. Pokazano wyniki badań laboratoryjnych dla określenia mechanizmu pracy złącza i przedyskutowano uzyskane rezultaty.
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Impact of AlphaFold on structure prediction of protein complexes: The CASP15‐CAPRI experiment
PublikacjaWe present the results for CAPRI Round 54, the 5th joint CASP-CAPRI protein assembly prediction challenge. The Round offered 37 targets, including 14 homodimers, 3 homo-trimers, 13 heterodimers including 3 antibody–antigen complexes, and 7 large assemblies. On average 70 CASP and CAPRI predictor groups, including more than 20 automatics servers, submitted models for each target. A total of 21 941 models submitted by these groups...
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Phosphinoborenium cations stabilized by N-heterocyclic carbenes: synthesis, structure, and reactivity
PublikacjaPhosphinoborenium cations stabilized by N-heterocyclic carbenes (NHCs) were synthesized via the reaction of bromo(phosphino)boranes with NHCs. Their structures were investigated by heteronuclear magnetic resonance spectroscopy, X-ray diffraction, and density functional theory calculations. They possess a planar trigonal boron center directly bonded with the pyramidal phosphanyl group (PR2) and can be treated as cationic phosphinoboranes....
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Wpływ struktury siluminu na skrawalność = Effect of silumin structure on machinability
PublikacjaBadano odlewy ciśnieniowe ze siluminu EN AC-AlSi7Cu2 pochodzące z dwóch partii różniące się skrawalnością, w zakresie składu chemicznego, mikrostruktury na mikroskopie świetlnym i skaningowym z EDS oraz składu fazowego na dyfraktometrze rentgenowskim. Stop o niższej skrawalności posiadał mniejszą dyspersję eutektyki, większe stężenie tytanu w roztworze aluminium, wydzielenia fazy międzymetalicznej Al i Ti oraz większe skupiska...
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Surface structure and propoerties of Ti6Al4V alloy laser melted at cryogenic conditions
PublikacjaPrzedstwiono wyniki badań mikroskopowych i mikrotwardości warstwy wierzchniej poddanej przetapianiu laserem w ciekłym aocie przy mocy laserz 3000-6000 W. Stwierdzono wzrost twardości i utworzenie zróżnicowanej warstwy wierzchniej.
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Novel structure and design of enhanced-bandwidth hybrid quadrature patch coupler
PublikacjaA novel structure and design optimization procedure of an enhanced-bandwidth hybrid quadrature patch coupler is proposed. Improved performance of the circuit has been obtained by parameterizing the coupler sections using splines, which introduces additional degrees of freedom. Due to computational complexity of the parameter adjustment problem, a sequential design procedure is applied. In each iteration, a selected number of spline...
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On the Structure and Volumetric Properties of Solvated Lanthanoid(III) Ions in Amide Solutions
PublikacjaThe coordination chemistry and the volumetric properties of three representative lanthanoid(III) ions lanthanum-(III), gadolinium(III), and lutetium(III) have been studied in three amide solvents with gradually increasing spatial demand upon coordination: N,N-dimethylformamide (dmf)
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Photogrammetry image-based approach for imperfect structure modelling and FE analysis
PublikacjaThis study aims to model and analyse imperfect tructures using real measurements, employing photogrammetry technique commonly used in the geodesy. The study highlights the capability of the photogrammetry in aiding the structural analysis of imperfect engineering objects. Firstly, the photogrammetry measurements of a stiffened plate are carried out using a specially designed for the purpose experimental stand. Then, the plate surface...
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Comprehensive Investigation of Stoichiometry–Structure–Performance Relationships in Flexible Polyurethane Foams
PublikacjaPolyurethane (PU) foams are versatile materials with a broad application range. Their performance is driven by the stoichiometry of polymerization reaction, which has been investigated in several works. However, the analysis was often limited only to selected properties and compared samples differing in apparent density, significantly influencing their performance. In the bigger picture, there is still a lack of comprehensive studies...
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Eco-Friendly Ether and Ester-Urethane Prepolymer: Structure, Processing and Properties
PublikacjaThis study concerns bio-based urethane prepolymers. The relationship between the chemical structure and the thermal and processing parameters of bio-based isocyanate-terminated ether and ester-urethane prepolymers was investigated. Bio-based prepolymers were obtained with the use of bio-monomers such as bio-based diisocyanate, bio-based polyether polyol or polyester polyols. In addition to their composition, the bio-based prepolymers...
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Antimony substituted lanthanum orthoniobate proton conductor – structure and electronic properties.
PublikacjaX‐ray and neutron diffraction have been utilized to analyze the crystalline and electronic structure of lanthanum orthoniobate substituted by antimony. Using X‐ray absorption spectroscopy and photoelectron spectroscopy, changes in the electronic structure of the material upon substitution have been analyzed. The structural transition temperature between fergusonite and scheelite phases for 30 mol% antimony substitution was found...
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Quality of Service in ASON/GMPLS Network with Hierarchical Control Plane Structure
PublikacjaThe paper presents the problem of quality of service for hierarchical control plane structure of Automatically Switched Optical Network (ASON) utilizing Generalized Multi-Protocol Label Switching (GMPLS). The approach is implemented to control the multidomain network with required quality of service, in a use case of incomplete domain network information. The authors examine different factors, including resource reservation algorithms...
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Probabilistic Analysis of Structure Models using Target Random Sampling (TRS)
PublikacjaThe work presents testing methods of sensitivity and reliability of mechanical or structural systems. All computations concerned the case of Zigler column, a simple model of a compressed column involving two random variables only. A conclusion was drawn that the standard Monte Carlo method, its reduction variants and the response surface method allow to assess the sensitivity of structural response to the variation of random structural...
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Single and Series of Multi-valued Decision Diagrams in Representation of Structure Function
PublikacjaStructure function, which defines dependency of performance of the system on performance of its components, is a key part of system description in reliability analysis. In this paper, we compare two approaches for representation of the structure function. The first one is based on use of a single Multi-valued Decision Diagram (MDD) and the second on use of a series of MDDs. The obtained results indicate that the series of MDDs...
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Subsoil degradation effect in reliability analysis of the jack-up platform structure
PublikacjaStructural reliability analysis is considered, by FORM and SORM applied to a certain idealized soil-platform structure interaction problem due to cyclic water wave and wind loads. Wave and wind loads are random variables, whereas dead load is deterministic. Load parameters are typical for storm conditions in the Baltic Sea. The soil-structure interaction is idealized as a set of linear translational and rotational springs. Due...
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Structure and properties of liquid Al–Cu alloys: Empirical potentials compared
PublikacjaWe report on the structure and mass transport properties of liquid Al–Cu alloys predicted by two recently-developed empirical many-body potentials: MEAM (Jelinek et al., 2012) and EAM-ADP (Apostol and Mishin, 2011), and by the well-known Gupta potential. Total and partial pair correlation functions, angular distribution functions, densities, coordination numbers and self-diffusion coefficients are compared with published experimental...
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Processing data on sea bottom structure obtained by means of the parametric sounding
PublikacjaThe aim of the paper is to analyze data obtained during sounding the Gdansk Bay sea bed by means of the parametric echo-sounder. The accuracy of the sea bottom structure investigation needs correct configuration of research equipment and proper calibration of peripheral devices (GPS, heading sensor, MRU-Z motion sensor and navigation instruments which provide necessary data to bathymetrical measurement system, enabling its work...
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The impact of road network structure and mobility on the national traffic fatality rate
PublikacjaW pracy określono wpływ wybranych miar struktury sieci drogowej i mobilności mieszkańców na wskaźnik śmiertelności w wypadkach drogowych na bazie dostępnych danych z wielu krajów świata. Opracowano wieloczynnikowe modele nieliniowe pozwalające na określenie wpływu wielu istotnych czynników: ekonomicznych, systemowych, motoryzacyjnych i infrastrukturalnych na bezpieczeństwo ruchu drogowego mierzonego wskaźnikiem śmiertelności RFR.
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Fully Isohexide-Based Polyesters: Synthesis, Characterization, and Structure-Properties Relations
PublikacjaHere we present a novel series of biobasedpolyesters solely based on renewable isohexide building blocks,synthesized via melt polymerization. The recently developedisoidide dicarboxylic acid (IIDCA) was polymerized with rigidrenewable diols such as isosorbide (IS), isomannide (IM),isoidide (II), and the novel 2,5-methylene-extended isoididedimethanol (IIDML). Both IIDCA and IIDML weredeveloped to increase the reactivity of the...
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Roof over PGE Arena in Gdansk. Review of structure and monitoring system
PublikacjaThis paper presents general structural assumptions of the steel construction designed for a newfootball stadium to be built for UEFA Championship 2012 in the city of Gdańsk. The superstructureis founded directly on the modified abutment. The facade and the roof are collected from 82 steelgirders made of tube profiles. The girders are braced by circular beams and X tension rods. All thiscreates a quasi - dome covered by polycarbonate...
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The Impact of Road Network Structure and Mobility on the National Traffic Fatality Rate
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Investigations of micro-structure evolution in granular shear zones using DEM.
PublikacjaW artykule pokazano rozwój różnych zjawisk mikrostrukturalnych na poziomie ziarna podczas parcia piasku na sztywną ściankę przemieszczającą się poziomo. Obliczenia wykonano stosując metodę DEM. Wyniki na poziomie globalnym porównano z wynikami doświadczalnymi i wynikami MES. Szczególna uwagę zwrócono na rozwój wirów w strefach ścinania.
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Novel, Fully Biobased Semicrystalline Polyamides
PublikacjaNovel, semicrystalline polyamides and co(polyamides) were synthesized from biobased sebacic acid (SA), 2,5-diamino-2,5-dideoxy-1,4;3,6-dianhydroiditol (diaminoisoidide, DAII) as well as from 1,4-diaminobutane (DAB), also known as putrescine in nature. Low molecular weight polyamides were obtained by melt polycondensation of the salts based on these monomers or by interfacial polycondensation. In order to increase their molecular...
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New kagome prototype materials: discovery of KV3Sb5, RbV3Sb5, and CsV3Sb5
PublikacjaIn this work, we present our discovery and characterization of a new kagome prototype structure, KV3Sb5. We also present the discovery of the isostructural compounds RbV3Sb5 and CsV3Sb5. All materials exhibit a structurally perfect two-dimensional kagome net of vanadium. Density-functional theory calculations indicate that the materials are metallic, with the Fermi level in close proximity to several Dirac points. Powder and single-crystal...
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Study of Integer Spin S = 1 in the Polar Magnet β-Ni(IO3)2
PublikacjaPolar magnetic materials exhibiting appreciable asymmetric exchange interactions can potentially host new topological states of matter such as vortex-like spin textures; however, realizations have been mostly limited to half-integer spins due to rare numbers of integer spin systems with broken spatial inversion lattice symmetries. Here, we studied the structure and magnetic properties of the S = 1 integer spin polar magnet β-Ni(IO3)2...
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Superconductivity in a new intermetallic structure type based on endohedral Ta@Ir7Ge4 clusters
PublikacjaWe report the observation of superconductivity at a temperature near 3.5 K for the previously unreported compound TaIr2Ge2. In addition to being a superconductor, this material displays a new crystal structure type that contains endohedral clusters, as determined by single-crystal x-ray diffraction structure refinement; the structure is more complex than those of the commonly observed tetragonal 122 intermetallic phases. Despite...
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Lower rim substituted tert-butylcalix[4]arenes (II). Complexing ability of5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrakis-O-(piperidinylcarbonyl)me- thylenecalix[4]arene. The crystal structures of the ligand and its sodium complex
PublikacjaSyntezowano kompleksy wymienionego w tytule liganda z chlorkiem sodu i azotanami itru(III), lantanu(III), samaru(III) i gadolinu(III) w reakcji liganda i odpowiedniej soli, które charakteryzowano za pomocą widm IR, UV-vis,1H NMR, FAB-MS, a także za pomocą analizy elementarnej. W reakcji wymiany z kompleksu z sodem otrzymywano kompleksy z lantanowcami. Określono strukturę krystaliczną wolnego liganda i jego kompleksu z sodem za...
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Application of Multivariate Adaptive Regression Splines (MARSplines) Methodology for Screening of Dicarboxylic Acids Cocrystal Using 1D and 2D Molecular Descriptors
PublikacjaDicarboxylic acids (DiAs) are probably one of the most popular cocrystals formers. Due to the high hydrophilicity and non-toxicity, they are promising solubilizes of active pharmaceutical ingredients (APIs). Although DiAs appear to be highly capable of forming multicomponent crystals with various compounds, some systems reported in the literature are physical mixtures the solid state without forming stable intermolecular complex....
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The role of benthic macrofauna in the trophic transfer of mercury in a low-diversity temperate coastal ecosystem (Puck Lagoon, southern Baltic Sea)
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Factors controlling benzo(a)pyrene concentration in aerosols in the urbanized coastal zone. A case study: Gdynia, Poland (Southern Baltic Sea)
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Optimized AVHRR land surface temperature downscaling method for local scale observations: case study for the coastal area of the Gulf of Gdańsk
PublikacjaSatellite imaging systems have known limitations regarding their spatial and temporal resolution. The approaches based on subpixel mapping of the Earth’s environment, which rely on combining the data retrieved from sensors of higher temporal and lower spatial resolution with the data characterized by lower temporal but higher spatial resolution, are of considerable interest. The paper presents the downscaling process of the land...
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Collaborative development model and strategies of multi-energy industry clusters: Multi-indicators analysis affecting the development of coastal energy clusters
PublikacjaThe paper explores Coastal Energy-Based Industrial Clusters (EBICs) and their role in advancing energy efficiency and sustainability through collaborative innovation. Economic growth theory and energy sustainability have been introduced into industrial clusters to illustrate indicators that have a greater impact on the development of EBICs. This paper proposes an EBICs development model based on the Cobb-Douglas function, in which...
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Evaluation of the Influence of Farming Practices and Land Use on Groundwater Resources in a Coastal Multi-Aquifer System in Puck Region (Northern Poland)
PublikacjaThis study focuses on the modeling of groundwater flow and nitrate transport in a multi-aquifer hydrosystem in northern Poland, adjacent to Puck Bay (Baltic sea). The main goal was to investigate how changes in land use and farming practices may affect groundwater recharge and submarine groundwater discharge (SGD) to the sea and the associated N-NO3 fluxes. An integrated modelling approach has been developed, which couples the...
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X-RAY DIFFRACTION STUDY OF BISMUTH LAYER-STRUCTURED MULTIFERROIC CERAMICS
PublikacjaGoal of the present research was to apply a solid state reaction route to fabricate bismuth layer-structured multiferroic ceramics described with the formula Bi5FeTi3O15 and reveal the influence of processing conditions on its crystal structure and phase composition. Simple oxide powders Bi2O3, TiO2 and Fe2O3 were used to fabricate Aurivillius-type bismuth layer-structured ferroelectrics. Pressureless sintering in ambient air was...
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Structure of EstA esterase from psychrotrophic Pseudoalteromonas sp. 643A covalently inhibited by monoethylphosphonate.
PublikacjaThe crystal structure of the esterase EstA from the cold-adapted bacteriumPseudoalteromonas sp. 643A was determined in a covalently inhibited form at aresolution of 1.35 A˚. The enzyme has a typical SGNH hydrolase structureconsisting of a single domain containing a five-stranded beta-sheet, with threehelices at the convex side and two helices at the concave side of the sheet, and isornamented with a couple of very short helices...
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Synthesis and properties of HoT2Al20 (T = Ti, V, Cr) intermetallic cage compounds
PublikacjaPolycrystalline samples of HoT2Al20 (T = Ti, V, Cr) intermetallics were synthesized using a step-wise arc-melting technique. All three compounds adopt the CeCr2Al20-type crystal structure with Ho atoms positioned inside oversized icosahedral cages formed by Al atoms. The structure of HoV2Al20 compound is reported. The materials properties were studied by means of electrical resistivity, magnetic susceptibility, and specific heat...
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A Comprehensive Experimental and Theoretical Study on the[{(η5-C5H5)2Zr[P(µ-PNEt2)2P(NEt2)2P]}2O Crystalline System
PublikacjaThe 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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Bifunctional catalyst based on molecular structure: Spherical mesoporous TiO2 and gCN for photocatalysis
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Influence of Hydrogenation on Morphology, Chemical Structure and Photocatalytic Efficiency of Graphitic Carbon Nitride
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Determination of Earth Pressure and Displacement of the Retaining Structure According to the Eurocode 7-1
PublikacjaComparative analysis of standard guidelines and findings given in EC7-1 and in Polish Standard PN-83/B-03010. Discussed guidelines concerning active and passive earth pressure as well as at rest pressure state. Wall displacement causing limit states of earth pressure and resistance. Interactive assumptions concerning intermediate earth pressure and resistance values. Conclusions and final remarks.
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IMPACT OF THE FINANCING STRUCTURE ON EFFICIENCY OF HEALTHCARE SYSTEMS IN THE FORMER EASTERN BLOC COUNTRIES
PublikacjaOut-of-pocket expenditures are a significant barrier in accessing health services. This paper aims to analyse the structure of financing system in the context of the performance indicators of healthcare systems. The study was conducted for the 28 countries of the former Eastern bloc in the years 2000 and 2013, based on data from the World Health Organization. In the DEA-CCR input-oriented model, inputs are the percentage share...
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Experimental Tests Of Sandwich Beams In The Design Process Of GFRP Shell Footbridge Structure
PublikacjaThe paper includes selected aspects of the study to elaborate architectural, material and construction design of pedestrian footbridge spans made of composite materials. The considered footbridge is a sandwich-type shell structure. The cooperation of PET foam core with outer lining surfaces is crucial for its load bearing capacity. The paper is aimed to experimental investigation of sandwich beams subjected to bending loading....
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Water related esthetics - the phenomenon of new structure in the post industrial shipyard areas
PublikacjaDirection of the main movements that are made in the European cities determines not only structural but also an esthetic changes. Paper follows the topic of visual diversity of post industrial waterfront cities and it’s relation to the local identity and cultural changes that are provided. Reshaping of the cities continuously proceed. Are those changes related with industrial shipyard districts only economical and spatial or also...
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Implementing Virtual Engineering Objects (VEO) with the Set of Experience Knowledge Structure (SOEKS)
PublikacjaThis paper illustrates the idea of Virtual Engineering Object (VEO) powered by Set of Experience Knowledge Structure (SOEKS) and Decisional DNA (DDNA). A VEO is the knowledge representation of an engineering object, having embodiment of all its associated knowledge and experience within it. Moreover, VEO is a specialization of Cyber-Physical System (CPS) in terms of that its extension in knowledge gathering and reuse, whereas CPS...
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Exploring the factor structure and the validity of the abbreviated Basic and Earning Self-Esteem Scales
PublikacjaThe original longer versions (Forsman & Johnson, 1996) and abbreviated versions of the Basic and Earning Self-Esteem Scales have been used in clinical and non-clinical settings, but little is known about the factor structure and the validity of these scales in their abbreviated forms. The original longer versions of the scales comprise several dimensions, but both abbreviated versions of the scales have been interpreted as if they...
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The synthesis and structure of a potential immunosuppressant: N-mycophenoyl malonic acid dimethyl ester
PublikacjaThe synthesis of a potential immunosuppressant, i.e. dimethyl ester of N-mycophenoyl malonic acid was optimized in the reaction of mycophenolic acid (MPA) with amino malonic dimethyl ester in the presence of propanephosphonic anhydride (T3P) as a coupling reagent. The structural properties of the obtained MPA derivative were investigated by NMR, MS and single crystal X-ray diffraction methods. Theoretical considerations of conformational...