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Wyniki wyszukiwania dla: density functional calculations
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Functional safety and human factors
PublikacjaRozdział 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
PublikacjaThis 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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Reaction of aniline with ammonium persulphate and concentrated hydrochloric acid: Experimental and DFT studies
PublikacjaIn this paper, the reaction of aniline with ammonium persulphate and concentrated HCl was studied. As a result of our experimental studies, 2,4,6-trichlorophenylamine was identified as the main product. This shows that a high concentration of HCl does not favour oxidative polymerisation of phenylamine, even though the ammonium persulphate/HCl system is widely used in polyaniline synthesis. On the basis of the experimental data...
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Procedure based functional safety and information security management of industrial automation and control systems on example of the oil port installations
PublikacjaThe approach addresses selected technical and organization aspects of risk mitigation in the oil port installations with regard to functional safety and security requirements specified in standards IEC 61508, IEC 61511 and IEC 62443. The procedure for functional safety management includes the hazard identification, risk analysis and assessment, specification of overall safety requirements and definition of...
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A DFT+U study of carbon nanotubes under influence of a gate voltage
PublikacjaA possibility of appearance of antiferromagnetic ordering in armchair carbon nanotubes and graphene is studied using density functional theory within a DFT+U approach. It is shown that the Coulomb repulsion between electrons in the -orbitals of graphene would need to reach a threshold value of ,...
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Deep Eutectic Solvents or Eutectic Mixtures? Characterization of Tetrabutylammonium Bromide and Nonanoic Acid Mixtures
PublikacjaDeep eutectic solvents have quickly attracted the attention of researchers because they better meet the requirements of green chemistry and thus have the potential to replace conventional hazardous organic solvents in some areas. To better understand the nature of these mixtures, as well as expand the possibilities of their use in different industries, a detailed examination of their physical properties, such as density, viscosity,...
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Nanocrystalline cathode functional layer for SOFC
PublikacjaRecently, 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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Synthesis, spectroscopy and computational studies of some biologically important hydroxyhaloquinolines and their novel derivatives
PublikacjaA series crystalline compounds of methyl and phosphinyl derivatives of 2-methylquinolin-8-ol (1a) and related 5,7-dichloro-2-methylquinolin-8-ol (1b) were quantitatively prepared and characterized by microanalysis, IR, UV-vis and multinuclear NMR spectroscopy. Five of them have been characterized by single crystal X-ray diffraction method. The known compounds, 8-methoxy-2-methylquinoline (2a) and 8-methoxyquinoline (2d), were synthesised...
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Urban regeneration in urban functional areas in Poland as an instrument of implementation of the EU Cohesion Policy
PublikacjaThis 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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Integrated functional safety and cyber security analysis
PublikacjaThe chapter is devoted some important issues of the functional safety analysis, in particular the safety integrity level (SIL) verification of safety functions to be implemented within the distributed control and protection systems with regard to security aspects. A method based on quantitative and qualitative information is proposed for the SIL (IEC 61508, 61511) verification with regard of the evaluation assurance levels (EAL)...
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Human Factors and Cognitive Engineering in Functional Safety Analysis
PublikacjaHuman factors and cognitive engineering are considered nowadays as important multidisciplinary domains that focus on improving the relations between humans, technology and systems to be supervised and operated. The industrial automation and control systems (IACS) in hazardous plants are increasingly computerized and perform various safety functions. These are usually designed and implemented according to the functional safety requirements....
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A Qualitative Study on Non-functional Requirements in Agile Software Development
PublikacjaWidespread 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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Light‐Driven Multi‐Charge Separation in a Push‐Pull Ruthenium‐Based Photosensitizer – Assessed by RASSCF and TDDFT Simulations
PublikacjaThe performance of photosensitizers in the field of, for example, solar energy conversion, relies on their light-harvesting efficiency in the visible region, population of long-lived charge separated intermediates, as well as their charge-accumulation capacity amongst other properties. In this computational study, we investigate the photophysical properties of a bis(bipyridyl)ruthenium(II)-based black dye (Ru) incorporating a chromophoric...
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Core–shell excitation of isoxazole at the C, N, and O K-edges – an experimental NEXAFS and theoretical TD-DFT study
PublikacjaThe near-edge X-ray absorption fine structure (NEXAFS) spectra of the gas-phase isoxazole molecule have been measured by collecting total ion yields at the C, N, and O K-edges. The spectral structures have been interpreted using time-dependent density functional theory (TD-DFT) with the short-range corrected SRC2-BLYP exchange–correlation functional. Experimental and calculated energies of core excitations are generally in good...
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Procedure based proactive functional safety management for the risk mitigation of hazardous events in the oil port installations including insurance aspects
PublikacjaThis article addresses selected technical and organization aspects of risk mitigation in the oil port installations with regard to functional safety requirements specified in standards IEC 61508 and IEC 61511. The procedure for functional safety management includes the hazard identification, risk analysis and assessment, specification of overall safety requirements and definition of safety functions. Based on risk assessment results...
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Solubilization of keratins and functional properties of their isolates and hydrolysates
PublikacjaThe 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
Kursy OnlinePrerequisites: 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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A New Approach to Assess Quality of Motion in Functional Task of Upper Limb in Duchenne Muscular Dystrophy
Publikacja(1) Background: This study presents a new method for the motion quantitative analysis of Duchenne muscular dystrophy patients (DMD) performing functional tasks in clinical conditions. (2) Methods: An experimental study was designed to define how different levels of external mass (light and heavy) influence the performance of the upper limbs of a tested DMD and reference subject (RS) during horizontal movements (level of the waist)...
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Nutritional Characterization of Whole Mangosteen Pulp with Seeds and Its Application as an Alternate Functional Ingredient in Crackers
PublikacjaMangosteen (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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Cross-talk Between the Heart and Arteries in Older 65+ Adults
PublikacjaRegulatory synchronization between the heart and the arterial walls is essential for optimal blood delivery to tissues. We investigated functional coherence between heart rhythm and aortic wall compliance in 30 volunteers aged 65 – 74. ECG and carotid and iliac pulse-wave were recorded and digitized at 2 kHz. Carotid-femoral pulse-wave transit time (cfTT) which reflex aortic compliance was assessed using the intersecting tangent...
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The Mechanism of a Retro-Diels–Alder Fragmentation of Luteolin: Theoretical Studies Supported by Electrospray Ionization Tandem Mass Spectrometry Results
PublikacjaThe mechanisms of retro-Diels–Alder fragmentation of luteolin are studied theoretically using the Density Functional Theory method (B3LYP hybrid functional) together with the 6-311++G(d,p) basis set and supported by electrospray ionization tandem mass spectrometry (ESI-MS) results. The reaction paths leading to the formation of 1,3A and 1,3B fragment ions observed as the main spectral features in the ESI-MS spectrum are described...
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Synthesis, structure and properties of poly(ether-urethane)s synthesized using a tri-functional oxypropylated glycerol as a polyol
PublikacjaThe 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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Effect of crystallization process at cryogenic conditions on the functional properties of the SUPERSTON alloy used in production the ship's propellers
PublikacjaThe 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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Bacterial cellulose vs. bacterial cellulose nanocrystals as stabilizer agents for O/W pickering emulsions
PublikacjaThe growing interest in Pickering emulsions in functional food systems resulted in the need to find suitable stabilizers for them. The work considers the use of bacterial cellulose for this purpose, and its aim was to compare the properties of disintegrated bacterial cellulose, before and after freeze-drying, and its nanocrystals obtained using H2SO4 under variable of time and concentration conditions. The structure of nanocrystals...
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A first-principles study of electronic and magnetic properties of 4d transition metals doped in Wurtzite GaN for spintronics applications
PublikacjaWe studied the electronic and magnetic properties of wurtzite GaN (w-GaN) doped with different concentrations of the 4d transition metal ions Nb, Mo, and Ru. We incorporated spin-polarized plane-wave density functional theory within an ultrasoft pseudopotential formalism. The 4d transition metals were doped at different geometrical sites to determine the geometry with the lowest total energy and the one that induced the largest...
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CeCu2O4 as a functional layer on solid oxide fuel cells for synthetic biogas reforming
PublikacjaSolid 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
PublikacjaBased 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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Integrated Functional Safety and Cybersecurity Evaluation in a Framework for Business Continuity Management
PublikacjaThis article outlines an integrated functional safety and cybersecurity evaluation approach within a framework for business continuity management (BCM) in energy companies, including those using Industry 4.0 business and technical solutions. In such companies, information and communication technology (ICT), and industrial automation and control system (IACS) play important roles. Using advanced technologies in modern manufacturing...
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Self-Organization of Graft Copolymers and Retortable iPP-Based Nanoporous Films Thereof
PublikacjaPolyolefins might become inexpensive alternatives to the existing membranes based on polyethersulfone. Here we disclose the production of retortable, well-defined PP-based nanoporous membranes derived from amphiphilic graft copolymer precursors. The graft copolymers, containing a polypropylene backbone and polyester grafts, were obtained by grafting lactones, specifically δ-valerolactone and ε-caprolactone, from well-defined randomly...
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Human Factors and Functional Safety Analysis in Designing the Control Rooms of Industrial Hazardous Plants
PublikacjaIn 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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Magnetic deep eutectic solvents as efficient media for extraction of furfural and 5-hydroxymethylfurfural from aqueous samples
PublikacjaThe extraction of furfural (FF) and 5-hydroxymethylfurfural (HMF) from hydrolysates is currently one of the main challenges in bio-refinery. In this work, the separation of FF and HMF from the aqueous phase was carried out using a new type of green solvents – Magnetic Deep Eutectic Solvents (MDES). A conductor-like screening model for realistic solvents (COSMO-RS) was used for the preselection of 400 MDES. MDES which exhibit the...
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Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PublikacjaDensity functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in...
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Methodological issues of functional safety and reliability assessment of critical systems in industrial hazardous plants
PublikacjaThe aim of this article is to identify and discuss some methodological issues that are of interest among functional safety specialists and experts after publication of the second edition of international standards IEC 61508 and IEC 61511, including the design and implementing the safety-related functions of higher safety integrity levels and protection layers. The basic role of safety-related systems is to reduce effectively and...
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Determinants of Directionality and Efficiency of the ATP Synthase Fo Motor at Atomic Resolution
PublikacjaFo subcomplex of ATP synthase is a membrane-embedded rotary motor that converts proton motive force into mechanical energy. Despite a rapid increase in the number of high-resolution structures, the mechanism of tight coupling between proton transport and motion of the rotary c-ring remains elusive. Here, using extensive all-atom free energy simulations, we show how the motor’s directionality naturally arises from the interplay...
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Integrated approach for functional safety and cyber security management in maritime critical infrastructures
PublikacjaThe work is devoted important issues of the management in maritime critical infrastructure of functional safety analysis, in particular the safety integrity level (SIL) verification of safety functions to be implemented within the distributed control and protection systems with regard to cyber security aspects. A method based on quantitative and qualitative information is proposed for the SIL (IEC 61508, 61511) verification with...
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Government in the metaverse: Requirements and suitability for providing digital public services
PublikacjaDigital government comprises all means to enable governments to interact with their constituents digitally. The metaverse provides a virtual reality environment where various activities can be carried out without physically visiting the places of interest, including the public authorities. Yet, how governments can use the metaverse is unknown. This paper aims to extend the understanding of the metaverse architecture requirements...
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Bunker demolition located in a conservation protection zone in the light of technical, national defense, functional-utility and economic conditions
PublikacjaThe paper presents a description of the technical condition of the Bunker building located at the port quay, which has been out of use for several decades. The direct reason for the cessation of exploitation was the deletion of Bunker from the Civil Defense records. The paper contains a detailed analysis of the Bunker's technical condition, also taking into account the national defense, functional and utility aspects and the issues...
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Knowledge-based functional safety and security management in hazardous industrial plants with emphasis on human factors
PublikacjaExisting and emerging new hazards have significant potential to impact destructively operation of technical systems, hazardous plants, and systems / networks of critical infrastructure. The programmable control and protection systems play nowadays an important role in reducing and controlling risk in the process of hazardous plant operation. It is outlined how to deal with security related hazards concerning such systems to be...
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Systems engineering approach to functional safety and cyber security of industrial critical installations
PublikacjaThis chapter addresses the systems engineering approach to integrated functional safety and cybersecurity analysis and management regarding selected references, standards and requirements concerning critical installations and their industrial automation and control system (IACS). The objective is to mitigate the vulnerability of industrial installations that include the information technology (IT) and the operational technology...
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Systems engineering approach to functional safety and cyber security of industrial critical installations
PublikacjaThis chapter addresses the systems engineering approach to integrated functional safety and cybersecurity analysis and management regarding selected references, standards and requirements concerning critical installations and their industrial automation and control system (IACS). The objective is to mitigate the vulnerability of industrial installations that include the information technology (IT) and the operational technology...
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A method for the three-dimensional and synchronous resolution of functional and spatial matters in architectural design
PublikacjaThe article discusses the issue of applied methods of teaching architectural design at Polish universities. The authors review the common methods based on conceptual drawings solving design problems in only two dimensions. After completing the floor plans' sketching process carried out in 2D way the 3D virtual models are made - seldom cardboard mock-ups - to illustrate the final spatial form of the designed object. At the Faculty...
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Functional phase bistability in a nanocrystalline RbMn[Fe(CN)6] thin film fabricated by matrix-assisted laser evaporation
PublikacjaOne of the main barriers hindering applications of Prussian blue metal assemblies is their poor processability, which makes the fabrication of intact thin films very difficult. In this work, a nanocrystalline RbMn[Fe(CN)6]·xH2O film on silicon substrate was obtained for the first time via laser-stimulated deposition and investigated. Temperature-induced phase transition and bistability within broad hysteresis loop (120 K), along...
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Electronic structure of TbBa2Cu3O7
PublikacjaW pracy wykonano obliczenia kwantowomechaniczne struktury elektronowej hipotetycznego materiału TbBa2Cu3O7 (Dy123) metodą FP-LAPW (full potential - linearized augmented plane wave) w ramach formalizmu DFT (density functional theory) stosując przybliżenie GGA (generalized gradient approximation). Ze względu na silne oddziaływania korelacyjne elektronów 4f w atomie Tb zastosowano dodatkowo poprawkę kulombowską U w ramach modelu...
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Photoinduced electron transfer in 5-bromouracil labeled DNA. A contrathermodynamic mechanism revisited by electron transfer theories
PublikacjaThe understanding of the 5-bromouracil (BrU) based photosensitization mechanism of DNA damage is of large interest due to the potential applications in photodynamic therapy. Photoinduced electron transfer (ET) in BrU labeled duplexes comprising the 50 -GBrU or 50 -ABrU sequence showed that a much lower reactivity was found for the 50 -GBrU pattern. Since the ionization potential of G is lower than that of A, this sequence selectivity...
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Absorptive Desulfurization of Model Biogas Stream Using Choline Chloride-Based Deep Eutectic Solvents
PublikacjaThe paper presents a synthesis of deep eutectic solvents (DESs) based on choline chloride (ChCl) as hydrogen bond acceptor and phenol (Ph), glycol ethylene (EG), and levulinic acid (Lev) as hydrogen bond donors in 1:2 molar ratio. DESs were successfully used as absorption solvents for removal of dimethyl disulfide (DMDS) from model biogas steam. Several parameters affecting the absorption capacity and absorption rate have been...
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Principles of target DNA cleavage and the role of Mg2+ in the catalysis of CRISPR–Cas9
PublikacjaAt the core of the CRISPR–Cas9 genome-editing technology, the endonuclease Cas9 introduces site-specific breaks in DNA. However, precise mechanistic information to ameliorate Cas9 function is still missing. Here, multimicrosecond molecular dynamics, free energy and multiscale simulations are combined with solution NMR and DNA cleavage experiments to resolve the catalytic mechanism of target DNA cleavage. We show that the conformation...
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Quasi-one-dimensional exchange interactions and short-range magnetic correlations in CuTeO4
PublikacjaCuTeO4 has been proposed as a crystallographically distinct, yet electronic structure analog, of the superconducting cuprates. Here, we present a detailed characterization of the physical properties of CuTeO4 to address this proposal. Fitting of magnetic susceptibility data indicates unexpected quasi-one-dimensional, antiferromagnetic correlations at high temperature, with a nearest-neighbor Heisenberg exchange of 1=164(5) K....
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Demolition of the cereal elevator building located in the conservation protection zone in the aspect of technical, functional-utility and economic conditions
PublikacjaThe paper presents a description of the technical condition of the Grain Elevator building situated on the port quay, which after many years of operation has been decommissioned. The immediate reason for the cessation of operation was the change in the use profile of the port quay, which caused the handling of other goods at the quay than the bulk materials originally stored in Elewator Zbożowy. The work contains...
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COMBINING FUNCTIONAL AND AESTHETIC ASPECTS OF DAYLIGHTING IN SUSTAINABLE ARCHITECTURE WITH THE USE OF DIGITAL DESIGN METHODS
PublikacjaThe aesthetics of modern architecture should relate to its origins and goals - the environment, function, sustainability and its users. One of the conditions that meet the criteria is the presence of daylight and the use of its potential. The contemporary digital tools that support the design process allow to controlling the use of difficult and capricious materials, such as daylight. They also combine daylighting aspects with...
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A Systematic Literature Review on Implementing Non-functional Requirements in Agile Software Development: Issues and Facilitating Practices
PublikacjaAgile Software Development methods have become a widespread approach used by the software industry. Non-functional requirements (NFRs) are often reported to be a problematic issue for such methods. We aimed to identify (within the context of Agile projects): (1) the issues (challenges and problems) reported as affecting the implementation of NFRs; and (2) practices that facilitate the successful implementation of NFRs. We conducted...