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Search results for: FUNCTIONAL GROUP APPROACH
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Synthesis of thiol derivatives of azobenzocrown ethers. The preliminary studies on recognition of alkali metal ions by gold nanoparticles functionalized with azobenzocrown and lipoic acid
PublicationThe article presents the synthesis of novel 13- and 16-membered azobenzocrown derivatives with peripheral thiol moieties and preliminary studies assessing their possible application in plasmonic sensors based on gold nanoparticles. The effect of the length of the chain connecting the macrocycle with the thiol group and the effect of the presence of the additional functional compound,...
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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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From Functional Requirements through Test Evaluation Design to Automatic Test Data Retrieval – a Concept for Testing of Software Dedicated for Hybrid Embedded Systems
PublicationFrom Functional Requirements through Test Evaluation Design to Automatic Test Data Retrieval – a Concept for Testing of Software Dedicated for Hybrid Embedded Systems
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Comparison of classical and modern approach of determination of highly polar compounds by High Performance Liquid Chromatography coupled with Tandem Mass Spectrometry
PublicationAbstract: Sugars and sugar alcohols are known as highly polar compounds. Four analytes were taken into consideration for comparison of classical and modern approach of separation of highly polar substances. Mannitol was chosen as an example of simple sugar alcohol, sucrose and lactulose as examples of disaccharides and structural isomers, raffinose as an example of complex trisaccharide. Raffinose was also used as internal standard...
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Bezpieczeństwo funkcjonalne i ochrona informacji w obiektach i systemach infrastruktury krytycznej - analiza i ocena
PublicationW niniejszym rozdziale monografii przedstawiono bardzo aktualną problematykę związaną z analizą bezpieczeństwa funkcjonalnego rozproszonych systemów sterowania i automatyki zabezpieczeniowej w obiektach infrastruktury krytycznej, wykorzystujących przemysłową sieć komputerową, z uwzględnieniem zagadnień ochrony informacji. W obiektach tego typu systemy sterowania i automatyki zabezpieczeniowej są projektowane jako systemy rozproszone,...
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Functional safety and human factors
PublicationRozdział przedstawia istotny problem uwzględnienia czynników ludzkich (H&OF) w analizie bezpieczeństwa funkcjonalnego, które wpływają istotnie na bezpieczeństwo przemysłowych obiektów podwyższonego ryzyka, nie ujęty jednak w normach bezpieczeństwa funkcjonalnego. Przedstawia się metody analizy niezawodności człowieka (HRA) w kontekście tych czynników, które wpływają na błędy człowieka. Czynniki ludzkie i organizacyjne powinny być...
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Managing competence and certifying persons responsible for functional safety = Zarządzanie kompetencjami i certyfikacja osób odpowiedzialnych za bezpieczeństwo funkcjonalne
PublicationThis article emphasizes that knowledge and competences of managers, engineers and specialists dealing with safety-related technologies for hazardous industry should be appropriately shaped in the technical education processes and training programmes fulfilling some quality requirements and assessment criteria. It concerns especially persons dealing with the functional safety solutions in the design and operation of the electric,...
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Issues relating to the efficient Application of passive solar protection in multi-family residential buildings
PublicationThe following article is intended to discuss the issues concerning the introduction of passive measures aimed at improving solar protection in multi-family buildings. A system of classifying these methods into two groups of solutions (architectural and material-building) was applied. The first group includes issues concerning facade design, the spatial features of which (such as loggias, balconies and other overhangs) can be treated...
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Salinity enhances high optically active L-lactate production from co-fermentation of food waste and waste activated sludge: Unveiling the response of microbial community shift and functional profiling
PublicationLactic acid (LA), a versatile platform molecule, can be fermented from organic wastes, such as food waste and waste activated sludge. In this study, an efficient approach using salt, a component of food waste as an additive, was proposed to increase LA production. The LA productivity was increased at 10 g NaCl/L and optical pure L-lactate was obtained at 30 g NaCl/L. The enhancement of LA was in accordance with the increased solubilization...
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Modelling of the High Speed Multi-Pole Synchronous Generator for Application in More Electric Aircraft Power Systems
PublicationIn this paper different models of the synchronous generator are presented. The simulation results compared with the measurements are shown. Certain physical phenomena are included in described models for the porpoise of adequate analysis of the more electric aircraft power system. For different modelling levels, such as functional level or behavioural level, different physical phenomena have been included. Simulation results for...
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Implementing Integrated Territorial Investments
PublicationThe chapter presents the first experiences related to the implementation of the Integrated Territorial Investment (ITI). In the case of the Pomeranian region in Poland, this process was associated with the creation of a broad partnership and bottom-up approach to the development strategy programming for Urban Functional Areas. In this paper, we try to assess the effectiveness of this process, by defining its strong points and bottlenecks,...
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DAB vs DAB+ Radio Broadcasting: a Subjective Comparative Study
PublicationIn the age of digital media, delivering high quality content to consumers is one of the most demanding tasks. There exist numerous broadcasting standards, with different pros and cons, and the DAB/DAB (Digital Audio Broadcasting) system is one of the most popular among them. From an engineer’s perspective, efficient resource management under limited bandwidth conditions has always been a challenge. In this paper a subjective quality...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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Humanizacja traktu porodowego
PublicationPowszechny w latach 80-tych XX wieku zmedykalizowany model porodu podlega stopniowej humanizacji. Artykuł omawia współczesne tendencje w podejściu do porodu i ich wpływ na układ funkcjonalno-przestrzenny traktu porodowego. Przedstawia najważniejsze wymagania stawiane obecnie traktom porodowym. Na podstawie przykładów rozwiązań realizacyjnych i projektowych analizuje problematykę modernizacji zespołów porodowych w Polsce.
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Nanocrystalline cathode functional layer for SOFC
PublicationRecently, it was shown that thin functional layers introduced between an electrolyte and cathode might improve cathode performance. However, the mechanism of this improvement still needs analysis. In this paper, a thin (∼140 nm), spin-coated perovskite layer (La0.6Sr0.4Co0.2Fe0.8O3-δ) was placed between a cathode (La0.6Sr0.4Co0.2Fe0.8O3-δ) and an electrolyte (Ce0.8Gd0.2O2-δ) and the effects of this investigated. The microstructure...
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Current risk analysis and management issues in technical systems.
PublicationDealing with the reliability and safety of industrial hazardous plants requires taking into account relevant interdisciplinary scientific knowledge and some existing approaches based on so-called good engineering practice, also those included in the international standards and guidelines. In this article an approach is proposed how to integrate the functional safety concept with information security aspects in the design and management...
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Novel Tools for Comprehensive Functional Analysis of LDLR (Low-Density Lipoprotein Receptor) Variants
PublicationFamilial hypercholesterolemia (FH) is an autosomal-dominant disorder caused mainly by substitutions in the low-density lipoprotein receptor (LDLR) gene, leading to an increased risk of premature cardiovascular diseases. Tremendous advances in sequencing techniques have resulted in the discovery of more than 3000 variants of the LDLR gene, but not all of them are clinically relevant. Therefore, functional studies of selected variants...
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Nowe substancje psychoaktywne Cz. III. Syntetyczne katynony-charakterystyka, metody oznaczania i wyzwania analitycznje
PublicationSyntetyczne katynony to druga co do liczebności (po syntetycznych kannabinoidach) grupa nowych substancji psychoaktywnych będących składnikiem dopalaczy zabezpieczanych przez policję w nielegalnym handlu. Substancje te po raz pierwszy wykryto w Europie w 2004 r., a do końca roku 2015 zidentyfikowano aż 103 nowe związki z tej grupy. Możliwość wprowadzania dodatkowych grup funkcyjnych w strukturę katynonu pozwala na niezwykle wiele...
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Urban regeneration in urban functional areas in Poland as an instrument of implementation of the EU Cohesion Policy
PublicationThis study examines the role of urban regeneration policies in planning and governance within urban functional areas (UFAs) in Poland, in the context of the EU Cohesion Policy (CP). The empirical part of this study is based on comparing the approaches adopted in two Polish regions: Pomerania and Silesia. We describe the first successes but also the bottlenecks of the process, from negotiations and programming up to the implementation...
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Influence of Protonation State on the Excited State Dynamics of a Photobiologically Active Ru(II) Dyad
PublicationThe influence of ligand protonation on the photophysics of a ruthenium (Ru) dyad bearing the 2-(1-pyrenyl)-1H-imidazo[4,5-f][1,10]-phenanthroline (ippy) ligand was investigated by time-resolved transient absorption spectroscopy. It was found that changes in the protonation state of the imidazole group led to changes in the electronic configuration of the lowest lying excited state. Formation of the fully deprotonated imidazole...
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Visual Traffic Noise Monitoring in Urban Areas
PublicationThe paper presents an advanced system for railway and road traffic noise monitoring in metropolitan areas. This system is a functional part of a more complex solution designed for environmental monitoring in cities utilizing analyses of sound, vision and air pollution, based on a ubiquitous computing approach. The system consists of many autonomous, universal measuring units and a multimedia server, which gathers, processes and...
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Synthesis and polymerisation techniques of molecularly imprinted polymers
PublicationMolecularly Imprinted Polymers (MIPs) are materials that has been processed using the molecular imprinting technique which permit to obtain well-defined three-dimensional cavities, with affinity to a template molecule, in the polymer matrix. Technology involves three strategies, i.e., covalent, non-covalent and semi-covalent approach, but the most popular is non-covalent approach. The most important components for the synthesis...
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A Qualitative Study on Non-functional Requirements in Agile Software Development
PublicationWidespread use of agile software development (ASD) methods can be observed nowadays. Non-functional requirements (NFRs) are often reported to be a problematic issue for agile projects, since ASD methods tend to neglect NFRs while focusing on incremental delivery of functional features. Despite that, only very few studies have explored the requirements engineering practices used in ASD and dedicated particularly to NFRs. Objective:...
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Flow cytometric approach to evaluate the impact of hydro-technical concrete compounds’ release to the freshwater microbiome
PublicationThe aim of this research was to test the potential of applying a flow cytometric procedure to evaluate the impact of concrete compounds’ release to the freshwater microbiome. Cells from the collected samples were stained with a fluorogenic redox indicator dye that measures the redox potential of microbial cells. This novel approach was combined with the assessment of microorganisms’ penetration into the internal structures of concrete...
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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublicationThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
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Comprehensive analysis of low-temperature methods for reclaiming of ground tire rubber
PublicationManagement of waste tires has become an important topic for decades. The lack of an effective method to manage the materials as mentioned above leads to illegal landfills. This problematic waste can be divided into two main categories depending on the physical condition of the waste: (i) partially used tires; (ii) end-of-life tires. While the first group can be reused or retreaded, the second group requires special measures to...
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Uniqueness or uniformity - studies of media architecture
PublicationA development of media architecture is presented in light of to such phenomena as aesthetization, consumerism and digitization. This article deals with media architecture in commercial spaces. Media solutions impact on the architectural skin, making it into visible and dynamic points of the image of a post-modern city. This article presents the specificity of media solutions, depending on the function of commercial activity buildings...
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Honey antibacterial activity: A neglected aspect of honey quality assurance as functional food
PublicationBackground Honey is considered as a functional food with health-promoting properties. Its potent antibacterial and antibiofilm effects are the major attributes of so called ‘medical-grade honey’ which is topically used for the treatment of burns, wounds and skin disorders. Nevertheless, the current set of honey quality parameters adopted in the European Union do not include its biological properties. Furthermore, in light of the...
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Solubilization of keratins and functional properties of their isolates and hydrolysates
PublicationThe keratinous wastes of the textile industry and poultry slaughterhouses may be used as sources of soluble keratins or hydrolysates. This review presents methods for processing raw keratin-based materials into bioproducts with functional and bioactive properties suitable for biomedical, cosmetic, food, and agricultural applications. Soluble keratin can be obtained by thermal treatment in some organic solvents, reduction, or oxidation...
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Functional Materials
e-Learning CoursesPrerequisites: The course is primarily open to all PhD students at Gdansk University of Technology. This course is compulsory for PhD students assigned to Automation, Electronics, Electrical Engineering and Space Technologies tracks at Doctoral School at Gdańsk University of Technology Content During the course students will learn about different classes of intelligent materials and a strong emphasis will be placed on their practical...
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Nutritional Characterization of Whole Mangosteen Pulp with Seeds and Its Application as an Alternate Functional Ingredient in Crackers
PublicationMangosteen (Garcinia mangostana L.) fruits are high in nutrients and phytochemical compounds. The use of fresh whole mangosteen fruit pulp, including the seeds (MFS), instead of flour and sugar in crackers not only enhances the functional nutritional and medicinal benefits for consumers but also adds value to the products. The study investigated the nutritional value of MFS and then employed MFS to formulate MFS-based crackers...
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Integrated safety and security analysis of hazardous plants and systems of critical infrastructure
PublicationThis article addresses an integrated safety and security analysis approach of hazardous industrial plants and systems of critical infrastructure. Nowadays due to new hazards that emerge there are opinions among experts that these issues require an integrated approach in life cycle, from the design concept, through the design and operation of the plant, to its decommissioning. It is proposed to start from an interesting methodology...
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Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study
PublicationThe present work aimed to assess six diaryl sulfide derivatives as potential corrosion inhibitors. These derivatives were compared with dapsone (4,4′-diaminodiphenyl sulfone), a common leprosy antibiotic that has been shown to resist the corrosion of mild steel in acidic media with a corrosion efficiency exceeding 90%. Since all the studied compounds possess a common molecular backbone (diphenyl sulfide), dapsone was taken as the...
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Functional fluorine-doped tin oxide coating for opto-electrochemical label-free biosensors
PublicationSensors operating in multiple domains, such as optical and electrochemical, offer properties making biosensing more effective than those working in a single domain. To combine such domains in one sensing device, materials offering a certain set of properties are required. Fluorine-doped tin oxide (FTO) thin film is discussed in this work as functional optically for guiding lossy modes and simultaneously electrochemically, i.e....
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Synthesis, structure and properties of poly(ether-urethane)s synthesized using a tri-functional oxypropylated glycerol as a polyol
PublicationThe main aim of this work was to obtain poly(ether-urethane)s using tri-functional polyoxyalkylene polyol (Rokopol G1000), which introducing the chemical cross-links into the structure of polyurethanes. Poly(ether-urethane)s were prepared using two-step method, called prepolymer method, which involves in the first step the reaction of 4,4'-diphenylmethane diisocyanate (MDI) and tri-functional polypropylene glycol glycerol triether...
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Carboxylation Enhances Fragmentation of Furan upon Resonant Electron Attachment
PublicationWe report a dissociative electron attachment study to 2-furoic acid (C5H4O3) isolated in a gas phase, which is a model molecule consisting of a carboxylic group and a furan ring. Dissociation of furan by low energy electrons is accessible only via electronic excited Feshbach resonances at energies of incident electrons above 5 eV. On the other hand, carboxylic acids are well- known to dissociate via attachment of electrons at subexcitation energies....
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Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
PublicationWe extend our linear-scaling approach for the calculation of Hartree–Fock exchange energy using localized in situ optimized orbitals [Dziedzic et al., J. Chem. Phys. 139, 214103 (2013)] to leverage massive parallelism. Our approach has been implemented in the ONETEP (Order-N Electronic Total Energy Package) density functional theory framework, which employs a basis of non-orthogonal generalized Wannier functions (NGWFs) to achieve...
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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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Effect of crystallization process at cryogenic conditions on the functional properties of the SUPERSTON alloy used in production the ship's propellers
PublicationThe purpose of this paper is to show results of laser treatment at cryogenic conditions of the SUPERSTON alloy used for ship's propellers. That modification process ought to bring beneficial changes of microstructure and residual stresses in the surface layer. During the laser remelting at cryogenic conditions the microstructure changes significantly. This is related to synergistic effects of the solidification rate, phase transformations...
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Crystallographic study of self-organization in the solid state including quasi-aromatic pseudo-ring stacking interactions in 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea and 1-benzoyl-3-(2-hydroxypropyl)thiourea
Publication1-Benzoylthioureas contain both carbonyl and thiocarbonyl functional groups and are of interest for their biological activity, metal coordination ability and involvement in hydrogen-bond formation. Two novel 1-benzoylthiourea derivatives, namely 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea, C₁₆H₁₆N₂O₃S, (I), and 1-benzoyl-3-(2-hydroxypropyl)thiourea, C₁₁H₁₄N₂O₂S, (II), have been synthesized and characterized. Compound (I) crystallizes...
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CeCu2O4 as a functional layer on solid oxide fuel cells for synthetic biogas reforming
PublicationSolid Oxide Fuel Cells (SOFC) are one of the most promising electrochemical devices, which can convert chemical energy to the electrical energy these days. Their ability to work with different kind of fuel makes them noteworthy. SOFC can work with biogas. The problem arises when solid carbon starts to be deposited in anode. That leads to degradation of fuel cell. Simple solution is to apply catalytic functional layer, which is...
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Towards β-selectivity in functional estrogen receptor antagonists
PublicationBased on the benzo[b]naphtho[1,2-d]furan and benzo[b]naphtho[1,2-d]thiophene frameworks, a series of ligands with different basic side chains (BSCs) has been synthesized and pharmacologically evaluated. Also, their binding modes have been modelled using docking techniques. It was found that the introduction of a BSC in these systems brings about a decrease of affinity for both estrogen receptors α and β in an in vitro competitive...
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The impact of technological and structural changes in the national economy on the labour-capital relations
PublicationThe aim of the research presented in this paper is to present the relations between labour and capital in the national economy, resulting from technological and structural changes taking place in the years 1991 to 2008. The structure of the paper is as follows. It first presents the functional determinants for the Polish economy in 1991-2008 affecting the phenomenon subject to study. Then it presents the preliminary analysis of...
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Cold-Active beta-Galactosidases: Sources, Biochemical Properties and Their Biotechnological Potential
Publicationbeta-D-Galactosidases have been studied extensively in terms of their application to a variety of industrial technologies. To date, considerable research efforts have been devoted to characterization of new cold-active beta-D-galactosidases which were isolated directly from selected species of bacteria and yeasts, as well as with the use of metagenomic approaches. This chapter will provide a review of current research towards cold-active...
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The KLC Cultures, Tacit Knowledge, and Trust Contribution to Organizational Intelligence Activation
PublicationIn this paper, the authors address a new approach to three organizational, functional cultures: knowledge culture, learning culture, and collaboration culture, named together the KLC cultures. Authors claim that the KLC approach in knowledge-driven organizations must be designed and nourished to leverage knowledge and intellectual capital. It is suggested that they are necessary for simultaneous implementation because no one of...
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Wybrane elementy projektowania budynków wielofunkcyjnych stanowiących miejskie centra logistyczne
PublicationCelem artykułu jest przedstawienie wybranych aspektów dotyczących projektowania budynków wielofunkcyjnych stanowiących miejskie centra logistyczne. Centrum logistyczne lokalizowane w obszarze zurbanizowanym jest formalnie obiektem, który ma na celu zaspokojenie wielu potrzeb funkcjonalnych względem potencjalnych użytkowników. Miejskie centrum logistyczne stanowi swego rodzaju system, którego podstawą jest sprawna obsługa procesów...
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Human Factors and Functional Safety Analysis in Designing the Control Rooms of Industrial Hazardous Plants
PublicationIn this work some aspects of human factors and functional safety analysis in designing the control rooms of industrial hazardous plants are presented. The “defence in depth” (D-in-D) concept is outlined. Some designing issues of the alarm system (AS) with regard to human factors to be supported using the human reliability analysis (HRA) are discussed. The AS and decision support system (DSS), when properly designed, would contribute...
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Geochemical fractionation of organic matter in the Jurassic-Cretaceous Vaca Muerta shale, Argentina
PublicationSeveral studies have indicated the presence of more than one generation of bitumen that could be isolated from rocks through sequential extraction or after demineralization or both. Nabbefeld et al. (2010a) and Holman et al. (2012, 2014) termed bitumen obtained after solvent extraction from the undigested rock as “Bitumen I" and that obtained by extraction after demineralization of rock as “Bitumen II.” The occurrence of different...
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A machine learning approach to classifying New York Heart Association (NYHA) heart failure
PublicationAccording to the European Society of Cardiology, globally the number of patients with heart failure nearly doubled from 33.5 million in 1990 to 64.3 million in 2017, and is further projected to increase dramatically in this decade, still remaining a leading cause of morbidity and mortality. One of the most frequently applied heart failure classification systems that physicians use is the New York Heart Association (NYHA) Functional...