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Search results for: DENSITY FUNCTIONAL THEORY
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Implicit difference methods for infinite systems of hyperbolic functional differential equations
PublicationPraca dotyczy klasycznych rozwiązań problemów początkowo brzegowych dla nieskończonych układów nieliniowych równań rózniczkowo funkcyjnych. Skonstruowane są dwa typy schematów różnicowych. Pokazujemy, ze rozwiązania rozważanego zagadnienia różniczkowego można przybliżyć przy pomocy rozwiązań nieskończonych układów równań różnicowych. W drugiej części pracy udowadniamy, że również rozwiązania skończonych układów równań różnicowych...
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Generalized Euler method for first order partial differential functional equations
PublicationW pracy prezentowana jest nowa klasa metod numerycznych dla nieliniowych równań różniczkowo funkcyjnych pierwszego rzędu.Rozwiązania klasyczne zagadnień początkowo brzegowych przybliżane są w tej pracy przez rozwiązania odpowiedniego układu quasilininowego równań różnicowych. Podajemy kompletną analizę zbieżności metod i pokazujemy na przykładach, iż nowa metoda jest zauważalnie lepsza niż klasyczne schematy różnicowe. Dowód stabilności...
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Expression of ghrelin and ghrelin functional receptor GHSR1a in human pituitary adenomas
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Deposition, morphology and functional properties of layers based on DLC:Si and DLC:N on polyurethane
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Functional Protein Composition in Femoral Glands of Sand Lizards (Lacerta agilis)
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Novel investigation of pyrolysis mechanisms and kinetics for functional groups in biomass matrix
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Aortic Stiffness Predicts Functional Outcome in Patients After Ischemic Stroke
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Optical properties of spirooxazine-doped PMMA fiber for new functional applications
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Functional properties of Cornelian cherry (Cornus mas L.): a comprehensive review
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BALCONY: an R package for MSA and functional compartments of protein variability analysis
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Quasilinearization methods for nonlinear differential-functional parabolic equations: unbounded case
PublicationRozważamy zagadnienie Cauchy'ego dla nieliniowych równań parabolicznych z zależnością funkcyjną. Przedstawiamy rezultaty dotyczące zbieżności metody quasilinearyzacji dla rozwiązań nieograniczonych.
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Information technology assessment using a functional prototype of the agent based system
PublicationIn the paper authors present the progress of works related with the agent-based system serving the purpose of information technology assessment. Currently this is a prototype including agents, the knowledge base and the ontology; the domain incorporated by the assessment-enterprise managing technologies with special attention paid to technologies directed to IT projects. In this paper, besides indication of expected functionalities...
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Smart growth - is it a fairytale or the best initiative for polish cities and their functional regions?
PublicationThe paper presents smart growth perceived as natural step in sustainable development understanding.
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Designing issues of the alarm system in context of functional safety and human factors
PublicationThis article addresses selected aspects of the alarm system and human factors that should be evaluated during the design and operation of an industrial hazardous installation. In such installations the layer of protection analysis (LOPA) methodology is often applied for simplified risk analysis based on defined accident scenarios. To reduce and control the risks the safety instrumented functions (SIFs) are identified and their...
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Construction solutions for historical object foundations in the context of changing their functional use
PublicationProperly executed renovation and adaptation of a grade listed property not only ensures its constructional safety, but may also highlight the object’s historical value. Taking into consideration various factors, such as divergence of interests, or technical and legal determinants, it is safe to say that the renovation and adaptation of grade listed properties for new purposes is a complex process. The authors of the paper wish...
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Effective methods for functional confermance testing of parallel and distributed programming libraries.
PublicationRozprawa przedstawia kompletna metodykę tworzenia Zestawów Testów Zgodności dla języków programowania, bibliotek i API, ze szczególnym uwzględnieniem języków i bibliotek programowania równoleglego i rozproszonego. Autor rozpoczął badania w dziedzinie testowania zgodności dla bibliotek programowania równoleglego i rozproszonego, ale Metodyka Kolejnych zawężeń (ang. Consecutive Confinenments Method -CoCoM, stworzona przez Autora,...
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Differential difference inequalities related to hyperbolic functional differential systems and applications
PublicationZagadnienie początkowo brzegowe dla ukadów quasiliniowych równań różniczkowo funkcyjnych przeksztacane jest w układ równań różniczkowych zwyczajnych poprzez dyskretyzację względem zmiennej przestrzennej. Podane są warunki wystarczające dla zbieżności metody prostych. Otrzymany układ równań różniczkowo funkcyjnych zwyczajnych jest rozwiązywany uwikłaną metodą różnicową. Zbieżność schematu różnicowego jest dowodzona metodą porównawczą....
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Implicit difference methods for first order partial differential functional equations
PublicationW pracy prezentowana jest nowa klasa metod numerycznych dla quasiliniowych równań różniczkowo funkcyjnych pierwszego rzędu. Są to schematy różnicowe uwikłane względem zmiennej czasowej. Podana jest pełna analiza zbieżności rozważanych metod uwikłanych oraz przykład numeryczny pokazujący, że klasa tych metod jest szersza niż klasa schematów jawnych. Dowód stabilności opiera się na technice porównawczej z nieliniowym oszacowaniem...
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Caratheodory solutions to hyperbolic functional differential systems with state dependent delays
PublicationMetodą bicharakterystyk i metodą nierówności całkowych dowodzi się istnienia uogólnionych rozwiązań układów równań różniczkowo-funkcyjnych cząstkowych z odchylonym argumentem zależnym od funkcji niewiadomej.
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Architecture at the Sites of the Former Nazi Concentration Camps. Functional Changeability of Commemoration
PublicationThe monograph presents a comprehensive analysis of the architectural structures created in the former concentration camps in Europe under the SS Main Economy and Administration Office. It delves into the history of memorial site creation in these areas, emphasizing the unique characteristics of monuments dedicated to the victims of terror. Additionally, the study covers the post-war architectural transformations in these areas,...
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Numerical method of lines for first order partial differential functional equations
PublicationUdowodniono zbieżność numerycznej metody prostych dla równań różniczkowofunkcyjnych o pochodnych cząstkowych pierwszego rzędu i ich rozwiązań klasycznych określonych na piramidzie Haara. Zastosowano metodę nierówności różniczkowych.
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Risk analysis and functional safety assessment with regard to human andorganisational factors
PublicationReferat poświęcono wybranym zagadnieniom analizy ryzyka i zarządzania bezpieczeństwem funkcjonalnym systemów związanych z bezpieczeństwem. Systemy takie, zawierające coraz częściej jednostki programowalne, są potencjalnie narażone na błędy człowieka, które mają swoje źródło w uchybieniach organizacyjnych. W procesie analizy ryzyka takich systemów proponuje się stosować metody jakościowe i ilościowe. Potencjalne błędy człowieka...
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Vibration and buckling characteristics of nonlocal beam placed in a magnetic field embedded in Winkler–Pasternak elastic foundation using a new refined beam theory: an analytical approach
PublicationIn this article, a new refined beam theory, namely one variable first-order shear deformation theory, has been employed to study the vibration and buckling characteristics of nonlocal beam. The beam is exposed to an axial magnetic field and embedded in Winkler–Pasternak foundation. The von Kármán hypothesis along with Hamilton’s principle has been implemented to derive the governing equations for both the vibration and buckling...
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Identification and properties of the psychrophilic bacterium Desulfolatea psychrophila single-stranded DNA binding proteins
PublicationTo study the biochemical properties of SSB from Desulfolatea psychrophila (DpsSSB), we have cloned the ssb genes obtained by PCR and have developed Escherichia coli overexpression systems. The gene consists of an open reading frame of 426 nucleotides encoding SSB protein of 142 amino acids with a calculated molecular mass of 15.6 kDa and it is the smallest known bacterial SSB protein indentified to date. The amino-acid sequence...
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The supramolecular organization of self-assembling chlorosomal bacteriochlorophyll c, d, or e mimics
PublicationBacteriochlorophylls (BChls) c, d, and e are the main light-harvesting pigments of green photosynthetic bacteria that self-assemble into nanostructures within the chlorosomes forming the most efficient antennas of photosynthetic organisms. All previous models of the chlorosomal antennae, which are quite controversially discussed because no single crystals could be grown so far from these organelles, involve a strong hydrogen-bonding...
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Technological innovation and cost-benefit analysis of safety-related solutions
PublicationW rozdziale przedstawia się aktualne zagadnienia dotyczące innowacji technologicznych oraz analizę kosztów i efektów rozwiązań związanych z bezpieczeństwem na przykładzie systemów elektrycznych, elektronicznych i programowalnych elektronicznych (E/E/PE), pełniących funkcje monitorowania, sterowania i zabezpieczeń w instalacjach podwyższonego ryzyka. Podkreśla się znaczenie kryteriów związanych z bezpieczeństwem, takich jak tolerowalność...
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Two highly thermostable paralogous single-stranded DNA-binding proteins from Thermoanaerobacter tengcongensis
PublicationThe thermophilic bacterium Thermoanaerobacter tengcongensis has two single-stranded DNA-binding (SSB) proteins, designated TteSSB2 and TteSSB3. In a SSB complementation assay in Escherichia coli, only TteSSB3 took over the in vivo function of EcoSSB. We have cloned the ssb genes obtained by PCR and have developed E. coli overexpression systems. The TteSSB2 and TteSSB3 consist of 153 and 150 amino acids with a calculated molecular...
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Structural and Transportation Properties of Strontium Titanate Composites with Ion Conductive Oxides
PublicationThis paper has been written based on the author’s doctoral dissertation “Structural and transportation properties of strontium and titanate composites with ion conductive oxides”, prepared under the supervision of Prof. Dr. Hab. Eng. Bogusław Kusz at the Department of Solid State Physics of Gdańsk University of Technology. It reports the idea of the thesis and conclusions from the study. Niobium doped strontium titanate (Sr(Ti,Nb)O3)...
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Biowaste chicken eggshell powder as a potential cure modifier for epoxy/anhydride systems: competitiveness with terpolymer-modified calcium carbonate at low loading levels
PublicationBiowaste chicken eggshell (ES) powder was applied as a potential cure modifier in epoxy/anhydride systems. Cure behaviour and kinetics of composites filled with very low content (0.1 wt% based on epoxy resin) of ES, calcium carbonate (CaCO3), and terpolymer-modified fillers, mES and mCaCO3, were discussed comparatively. Surface analysis was performed by X-ray photoelectron spectroscopy. Cure kinetics was investigated by differential...
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Bioactivities of Phenolic Compounds from Kiwifruit and Persimmon
PublicationFruit used in the common human diet in general, and kiwifruit and persimmon particularly, displays health properties in the prevention of heart disease. This study describes a combination of bioactivity, multivariate data analyses and fluorescence measurements for the differentiating of kiwifruit and persimmon, their quenching and antioxidant properties. The metabolic differences are shown, as well in the results of bioactivities...
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Experimental and theoretical investigation of conformational states and noncovalent interactions in crystalline sulfonamides with a methoxyphenyl moiety
PublicationFour sulfonamide derivatives with a methoxyphenyl moiety, namely N-{4-[(2-methoxyphenyl)sulfamoyl] phenyl}acetamide (1a), N-{4-[(3-methoxyphenyl)sulfamoyl]phenyl}acetamide (1b), 4-amino-N-(2- methoxyphenyl)benzenesulfonamide (2a) and 4-amino-N-(3-methoxyphenyl)benzenesulfonamide (2b), have been synthesized and characterized physiochemically by CHNS, MS, FT-IR, 1H NMR, 13C NMR, PXRD and TG methods. Crystal structures were determined...
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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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Fracture Surface Behavior of 34CrNiMo6 High-Strength Steel Bars with Blind Holes under Bending-Torsion Fatigue
PublicationThe present study evaluates the fracture surface response of fatigued 34CrNiMo6 steel bars with transverse blind holes subjected to bending with torsion loading. The analysis of the geometric product specification was performed by means of height parameters Sx, functional volume parameters Vx, and fractal dimension Df. Surface topography measurements were carried out using an optical profilometer with focus variation technology....
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Fatty acyl benzamido antibacterials based on inhibition of DnaK-catalyzed protein folding
PublicationWe have reported that the hsp70 chaperone DnaK from Escherichia coli might assist protein folding by catalyzing the cis/trans isomerization of secondary amide peptide bonds in unfolded or partially folded proteins. In this study a series of fatty acylated benzamido inhibitors of the cis/trans isomerase activity of DnaK was developed and tested for antibacterial effects in E. coli MC4100 cells. Nα-[Tetradecanoyl-(4-aminomethylbenzoyl)]-l-asparagine...
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Biomass-Derived Nitrogen Functionalized Carbon Nanodots and Their Anti-Biofouling Properties
PublicationThe prevalence of the antibiotic resistant bacteria remains a global issue. Cheap, sustainable and multifunctional antibacterial membranes are at the forefront of filtrating materials capable of treating multiple flow streams, such as water cleansing treatments. Carbon nanomaterials are particularly interesting objects shown to enhance antibacterial properties of composite materials. In this article, amino-functionalized, photoluminescent...
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Applications of Additively Manufactured Tools in Abrasive Machining—A Literature Review
PublicationHigh requirements imposed by the competitive industrial environment determine the development directions of applied manufacturing methods. 3D printing technology, also known as additive manufacturing (AM), currently being one of the most dynamically developing production methods, is increasingly used in many different areas of industry. Nowadays, apart from the possibility of making prototypes of future products, AM is also used...
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Diagnostic system of wheeled tractors detecting four defect's categories
PublicationIn a classical approach to damage diagnosis, the technical condition of an analyzed machine is identified based on the measured symptoms, such as performance, thermal state or vibration parameters. In wheeled tractor the fundamental importance has monitoring and diagnostics during exploitation concerning technical inspection and fault element localizations. The main functions of a diagnostic system are: monitoring tractor components...
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Novel Biomass-Based Polymers: Synthesis, Characterization, and Application
PublicationA wide range of polymers were prepared from biomass-derivatives, using different polymerization mechanisms. Well-defined, fully hydroxy-functional polyesters based on aliphatic diols were synthesized, using either conventional metal-based catalysts or the organic superbase 1,5,7-triazabicyclododecene (TBD). Unsaturated polyesters were also made, offering additional functionality to these biobased resins. Metal-catalyzed or enzymatic...
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Juices from non-typical edible fruits as health-promoting acidity regulators for food industry
PublicationThe study verifies the possibility of application of juices from selected fruits characterized by the high antioxidant potential as natural acidity regulators with improved nutritional properties. The tested non-typical fruits included mirabelle plum, sea buckthorn and blue-berried honeysuckle. Beetroot juice whose pH is about 6.0 served as a model food product. Potentiometric titration was used to compare the efficacy of tested...
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Synthesis of highly crystalline photocatalysts based on TiO2 and ZnO for the degradation of organic impurities under visible-light irradiation
PublicationA TiO2–ZnO binary oxide system (with molar ratio TiO2:ZnO = 8:2) was synthesized by a hydrothermal method, assisted by calcination at temperatures of 500, 600 and 700 °C, using zinc citrate as the precursor of ZnO. The morphology (SEM, TEM), crystalline structure (XRD, Raman spectroscopy), diffuse reflectance spectra (DRS), chemical surface composition (EDXRF), porous structure parameters (low-temperature N2 sorption) and characteristic...
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The Multiplatform Environment for Simulation and Features Estimation of Mixed-Signal Devices
PublicationThe use of simulation laboratories is gaining popularity in thedomains of engineering programs. However, the experience in teaching showsthat the simulation itself is not very effective in didactic processes. Teachingprocesses in thefield of specialist subjects, designed for students of technicaluniversities, should be based on direct operations performed by the student onreal devices. At the same time, at the later stages of didactic...
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Ergonomic Aspects of Transport of Patient through the Operating Theatre
PublicationOne of the most crucial decisions to be made while designing and re-modernizing an operating theatre is selecting a method of transporting the patient through the hospital’s spatial arrangement. This decision, while irrelevant at first thought, implies numerous project and functional consequences. Designing an operating theatre within a hospital is related to numerous specialist requirements with an aim of minimizing the risk of...
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In Search of Naval Beauty. Historical Study of Ship Architecture
PublicationDesigning ships is no mean achievement. In the old days, constructors focused on making their ships visually appealing, while paying scant regard to the living conditions of the crew. Such an approach reflected the state of the art in ship building at the time as well as the social order prevalent in those days. A breakthrough came no earlier than at the turn of the 19th / 20th centuries. The industrial revolution brought along...
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Comparative Analysis of the Coffee and Cocoa Industry By-Products on the Performance of Polyethylene-Based Composites
PublicationThe application of plant-based by-products from the food industry as minimally processed functional fillers for polymeric composites is an increasingly popular trend among researchers and manufacturers. While minimizing the preprocessing of lignocellulosic fillers leads to an increase in the sustainability of the overall composite and a decrease of the carbon footprint, filler modification is usually indispensable to obtaining...
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Chitosan-based modalities with multifunctional attributes for adsorptive mitigation of hazardous metal contaminants from wastewater
PublicationThe increase in population and industrialization has intensified water scarcity and stress, and contaminated water bodies. Therefore, the development of advanced water and wastewater treatment technologies has gained global attention from esearchers. Adsorption, using natural materials (nano, polymer, and bio) is one of the most cost-effective, less challenging, and well-known technologies for wastewater treatment and mproving water...
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In Silico Safety Assessment of Bacillus Isolated from Polish Bee Pollen and Bee Bread as Novel Probiotic Candidates
PublicationBacillus species isolated from Polish bee pollen (BP) and bee bread (BB) were characterized for in silico probiotic and safety attributes. A probiogenomics approach was used, and in-depth genomic analysis was performed using a wide array of bioinformatics tools to investigate the presence of virulence and antibiotic resistance properties, mobile genetic elements, and secondary metabolites. Functional annotation and Carbohydrate-Active...
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Physicochemical and Volatile Compounds Analysis of Fruit Wines Fermented with Saccharomyces cerevisiae: FTIR and Microscopy Study with Focus on Anti-Inflammatory Potential
PublicationThe growing trend in fruit wine production reflects consumers’ interest in novel, diverse drinking experiences and the increasing demand for healthier beverage options. Fruit wines made from kiwi, pomegranates, and persimmons fermented using S. bayanus Lalvin strain EC1118 demonstrate the versatility of winemaking techniques. Kiwifruit, persimmon, and pomegranate wines were analyzed using HPLC and GC-TOFMS analyses to determine...
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Smooth least absolute deviation estimators for outlier-proof identification
PublicationThe paper proposes to identify the parameters of linear dynamic models based on the original implementation of least absolute deviation estimators. It is known that the object estimation procedures synthesized in the sense of the least sum of absolute prediction errors are particularly resistant to occasional outliers and gaps in the analyzed system data series, while the classical least squares procedure unfortunately becomes...
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Holistic collision avoidance decision support system for watchkeeping deck officers
PublicationThe paper presents a 3-stage synthesis-based Decision Support System for watchkeeping deck officers. Its functional scope covers conflict detection, maneuver selection, and maneuver execution, all phases supplemented by collision alerts. First, a customized elliptic ship domain is used for checking if both OS and TS will have enough free space. A survey-based navigators’ declarative OS arena is then used to determine the time at...
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Contemporary bottom-up tools for public spaces activation. Współczesne oddolne narzędzia aktywizacji przestrzeni publicznych
PublicationThis article attempts to figure out the current understanding of public spaces and the contemporary tools for bottom-up activation of public spaces to make them more friendly and functional. The paper investigates contemporary public spaces' challenges and what tools can be used to improve them. In this research, the main issue will be the question: what kind of tools and actions can be offered to maintain the quality of public...