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Wyniki wyszukiwania dla: electronic learning
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Evidence of the impact of sport policies on physical activity and sport participation: a systematic mixed studies review
PublikacjaParticipation in sport contributes to increased physical activity (PA) levels. Increasing PA is a public health concern due to its recognised impact on health outcomes. International policy actors such as the Council of Europe, the World Health Organisation (WHO) and the International Society for Physical Activity and Health (ISPAH) have recommended that ‘sport for all’ is promoted both for public health and as a basic right. This...
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Electromagnetic Field Associated With Dermoscope Magnets May Affect the Safety of Cardiac Implanted Electronic Devices Patients
PublikacjaDermoscopy is currently used as an auxiliary tool in general dermatology. Since some commercially available dermoscopes have built-in magnets, electromagnetic interference (EMI) may occur when examining cardiac implantable electronic devices (CIED) patients. The aim of the study was to create maps of electromagnetic fields defining a safe distance in terms of EMI. The study was performed in laboratory conditions using measuring...
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Multiuser Stereoscopic Projection Techniques for CAVE-Type Virtual Reality Systems
PublikacjaDespite the development of increasingly popular head mounted displays, CAVE-type systems may still be considered one of the most immersive virtual reality systems with many advantages. However, a serious limitation of most CAVE-type systems is the generation of a three-dimensional (3-D) image from the perspective of only one person. This problem is significant because in some applications, the participants must cooperate with each...
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Charge Transfer, Complexes Formation and Furan Fragmentation Induced by Collisions with Low-Energy Helium Cations
PublikacjaThe present work focuses on unraveling the collisional processes leading to the fragmentation of the gas-phase furan molecules under the He+ and He2+ cations impact in the energy range 5–2000 eV. The presence of different mechanisms was identified by the analysis of the optical fragmentation spectra measured using the collision-induced emission spectroscopy (CIES) in conjunction with the ab initio calculations. The measurements of...
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Structural and spectroscopic analysis of a new family of monomeric diphosphinoboranes
PublikacjaWe present a series of amino- and aryl(diphosphino)boranes R2PB(R’’)PR’2, where R2P, R’2P = tBu2P, tBuPhP, Ph2P, Cy2P, and R’’ = iPr2N, Ph, which were obtained via the metathesis reaction of iPr2NBBr2 or PhBBr2 with selected lithium phosphides. The structures of isolated diphosphinoboranes were characterized in the solid state and in solution by means of X-ray diffraction and NMR spectroscopy, respectively. The utility of these...
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublikacjaWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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Advanced Potential Energy Surfaces for Molecular Simulation
PublikacjaAdvanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
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Fast GC as a useful tool for authenticity assessment of kiwifruit
PublikacjaKiwifruit is one of the healthiest fruits due to its high content of biologically active substances and nutrients. The most popular species of Actinidia (kiwifruit) are the Actinidia deliciosa fruits called kiwi and Actinidia chinensis commonly called golden kiwi, while the lesser known species is Actinidia arguta known as mini kiwi. Bioactivities and nutrients of Actinidia are influenced by species and cultivars. It is very important...
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Rozproszona automatyka SZR w sieciach rodzielczych średniego napięcia zgodnych z IEC 61850
PublikacjaNorma IEC 61850 została opublikowana w latach 2002 - 2010 w 14 częściach i jest ciągle aktualizowana. Ujednolica ona zasady wymiany danych pomiędzy urządzeniami systemów elektroenergetyki. Zasadniczym celem standardu 61850 jest zapewnienie kompatybilności urządzeń pochodzących od różnych producentów. Standard zakłada zastosowanie mikroprocesorowych urządzeń stacyjnych IED (ang. Intelligent Electronic Devices), takich jak zabezpieczenia...
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Removal of diphenols using pine biochar. Kinetics, equilibrium, thermodynamics, and mechanism of uptake
PublikacjaThermal pyrolysis synthesized activated biochar from the Pinus elliottii sawdust (PS) at 600° C. The obtained activated biochar (PB600) was used for the removal of three diphenols, catechol (CAT), resorcinol (RES), and hydroquinone (HYD), which are utilized mainly in different industries. The PB600 was characterized by several analytical techniques. The BET surface area of 1473 m2.g−1 and a total pore volume of 0.707 cm3 g−1 was...
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Improved RSS-Based DoA Estimation Accuracy in Low-Profile ESPAR Antenna Using SVM Approach
PublikacjaIn this paper, we have shown how the overall performance of direction-of-arrival (DoA) estimation using lowprofile electronically steerable parasitic array radiator (ESPAR) antenna, which has been proposed for Internet of Things (IoT) applications, can significantly be improved when support vector machine (SVM) approach is applied. Because the SVM-based DoA estimation method used herein relies solely...
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Evaluating the impact of ZnO doping on electrical and thermal properties of calcium-aluminosilicate oxynitride glass-ceramics
PublikacjaThis study aimed to investigate the impact of ZnO content on the structure, thermal, and electrical properties of oxynitride glass-ceramic(s) within the Ca–Al–Si–O–N (CASON) system. The base glass had the composition of Ca7Al14Si17O52N7, with ZnO additions ranging from 3 to 15 % by weight. A pristine Ca7Al14Si17O52N7 glass was successfully prepared by melt-quenching technique followed by converted into glass-ceramic by incorporating various...
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Recent Advances in Polymer Nanocomposites: Unveiling the Frontier of Shape Memory and Self-Healing Properties—A Comprehensive Review
PublikacjaShape memory and self-healing polymer nanocomposites have attracted considerable attention due to their modifiable properties and promising applications. The incorporation of nanomaterials (polypyrrole, carboxyl methyl cellulose, carbon nanotubes, titania nanotubes, graphene, graphene oxide, mesoporous silica) into these polymers has significantly enhanced their performance, opening up new avenues for diverse applications. The...
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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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Challenges in operating and testing loop heat pipes in 500–700 K temperature ranges
PublikacjaThe potential applications of loop heat pipes (LHPs) are the nuclear power space systems, fuel cell thermal management systems, waste heat recovery systems, medium temperature electronic systems, medium temperature military systems, among others. Such applications usually operate in temperature ranges between 500–700 K, hence it is necessary to develop an LHP system that will meet this requirement. Such a thermal management device...
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On Decision-Making Strategies for Improved-Reliability Size Reduction of Microwave Passives: Intermittent Correction of Equality Constraints and Adaptive Handling of Inequality Constraints
PublikacjaDesign optimization of passive microwave components is an intricate process, especially if the primary objective is a reduction of the physical size of the structure. The latter has become an important design consideration for a growing number of modern applications (mobile communications, wearable/implantable devices, internet of things), where miniaturization is imperative due to a limited space allocated for the electronic circuitry....
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Optimization-Based High-Frequency Circuit Miniaturization through Implicit and Explicit Constraint Handling: Recent Advances
PublikacjaMiniaturization trends in high-frequency electronics have led to accommodation challenges in the integration of the corresponding components. Size reduction thereof has become a practical necessity. At the same time, the increasing performance demands imposed on electronic systems remain in conflict with component miniaturization. On the practical side, the challenges related to handling design constraints are aggravated by the...
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Pealizacija inicjatiw wostocznogo partnerstwa w Azerbajdżane
PublikacjaAzerbaijan established political relations with the EU during the implementation of TACIS Programme projects and signed the Partnership and Cooperation Agreement with the EU in 1996. It joined the European Neighbourhood Policy in 2004 and the Eastern Partnership programme in 2009. Despite the sceptical attitude taken by Azerbaijan's government towards the Eastern Partnership initiative, the EU earmarked further funds for Azerbaijan for 2011 – 2014 as part of the European Neighbourhood and Partnership Instrument. During the third Eastern Partnership summit in Vilnius in November 2013, Azerbaijan signed only an agreement concerning visa facilitations and readmission. However, it also undertook certain measures as part of the five Eastern Partnership initiatives. In the framework of the Integrated Border Management Programme, Azerbaijan implemented projects connected with improving the access of resettled people to the judicial system, creation of electronic border control systems, social protection, increasing public awareness to eliminate domestic violence, improving assimilation of asylum - seekers and immigrants, and supporting occupational health organisations. Activities aimed at supporting SMEs included training for entrepreneurs, promotional conferences and loans to the SME sector. Recommendations of the initiative promoting the creation of regional electrical and renewable energy markets were implemented by Azerbaijan in the form of 33 projects as part of the INOGATE Programme. With respect to environmental management, Azerbaijan developed a digital regional atlas of natural disasters, and with respect to natural disaster mitigation it planned population protection measures. Azerbaijan was ranked last but one in the evaluation presented in the annual report prepared by the EU. The transformation process in this country has been slow and illusory in certain aspects. Nevertheless, the EU has continued its Eastern Partnership initiative activities, allocating between EUR 252,000 and 308,000 for transformations in Azerbaijan
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Synthesis, physicochemical and theoretical studies on new rhodium and ruthenium dimers. Relationship between structure and cytotoxic activity
PublikacjaTwo dimeric compounds of the general formulae (Et3NH)2[Rh2(μ2-L)4Cl2] (1) (where L = thiophene-2-carboxylate) and [((η6-p-cymene)Ru)2(μ-Cl)3]PF6 (2) have been synthesized using a new method. The unique anionic complex 1 (space group P bca) has octahedral coordination in which the equatorial positions are occupied by the oxygen atoms of four thiophene-2-carboxylates in a paddle wheel fashion. In complex 2 (space group ), each Ru(II)...
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Synthesis, crystal structure and cytotoxic activity of ruthenium(II) piano-stool complex with N,N-chelating ligand
PublikacjaA mononuclear compound of the general formula [(η6-p-cymene)RuIICl(2,2′-PyBIm)]PF6 has been synthesized from a bidentate N,N-donor ligand, viz. 2,-(2′-pyridyl)benzimidazole (2,2′-PyBIm) and the corresponding chloro-complex [(η6-p-cymene)Ru(μ-Cl)Cl]2 (precursor). The isolated coordination compound was characterized by IR, UV–vis and 1H, 13C NMR spectroscopies. The single crystal X-ray analysis of the complex reveals that the asymmetric...
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The Ellenbogen's “Matter as Software” Concept for Quantum Computer Implementation. C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublikacjaThe TBN bottom-up strategy of building quantum devices from C60 and X@C60 MBBs is proposed as an extension of the Ellenbogen's “Matter as Software” idea to quantum information processing. The capped SW or DW CNT STM tip is considered as device for manipulating C60 and X@C60 molecules. In this article, the possibility of using easily available on the market C60 Fullerene and endohedral X@C60 molecules together with commercial CNT...
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Magnetic anisotropy and structural flexibility in the f ield-induced single ion magnets [Co{(OPPh2) (EPPh2)N}2], E = S, Se, explored by experimental and computational methods
PublikacjaDuring the last few years, a large number of mononuclear Co(II) complexes of various coordination geometries have been explored as potential single ion magnets (SIMs). In the work presented herein, the Co(II) S = 3/2 tetrahedral [Co{(OPPh2)(EPPh2)N}2], E = S, Se, complexes (abbreviated as CoO2E2), bearing chalcogenated mixed donor-atom imidodiphosphinato ligands, were studied by both experimental and computational techniques. Specifically,...
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STUDENTS' PERCEPTION OF E-GRADING: INFORMATICS COURSE CASE STUDY
PublikacjaUsing computers for grading can simplify work for teachers. However it is a sensitive part of their work and must be performed carefully. More information is required on students' reception and opinions about e-grading. This paper is a case study of e-grading used in Informatics course and discusses results obtained from surveying the students after being graded by a teacher and a computer.
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RSS-Based DoA Estimation Using ESPAR Antenna for V2X Applications in 802.11p Frequency Band
PublikacjaIn this paper, we have proposed direction-of arrival (DoA) estimation of incoming signals for V2X applications in 802. 11p frequency band, based on recording of received signal strength (RSS) at electronically steerable parasitic array radiator (ESPAR) antenna's output port. The motivation of the work was to prove that ESPAR antenna used to increase connectivity and security in V2X communication can...
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DoA Estimation Using Reconfigurable Antennas in Millimiter-Wave Frequency 5G Systems
PublikacjaTo achieve low latency and high throughputs, future 5G systems will have to utilize complex antenna systems able to provide beamforming and direction-of-arrival (DoA) estimation capabilities. Most of the concepts available in the literature rely on analog or digital beamforming, which is well developed and can be used both at a base station and in a user terminal. However, in applications, in which...
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Dendron to Central Core S1–S1 and S2–Sn (n>1) Energy Transfers in Artificial Special Pairs Containing Dendrimers with Limited Numbers of Conformations
PublikacjaTwo dendrimers consisting of a cofacial free-base bisporphyrin held by a biphenylene spacer and functionalized with 4-benzeneoxomethane (5-(4-benzene)tri-10,15,20-(4-n-octylbenzene)zinc(II)porphyrin) using either five or six of the six available meso-positions, have been synthesized and characterized as models for the antenna effect in Photosystems I and II. The presence of the short linkers, -CH2O-, and long C8H17 soluble side...
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Interworking and Cross-layer Service Discovery Extensions for IEEEE802.11s Wireless Mesh Standard
PublikacjaWith the rapid popularization of mobile end-user electronic devices wireless network technologies begin to play a crucial role as networks access technologies. While classic point-to-multipoint wireless access systems, based on fixed infrastructure of base stations providing access to clients, remain the main most popular solution, an increasing attention is devoted to wireless mesh systems, where each connecting client can extend...
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The geometry of free-standing titania nanotubes as a critical factor controlling their optical and photoelectrochemical performance
PublikacjaTitanium dioxide nanotubes are regarded as one of the most important functional materials and due to their unique electronic properties, chemical stability and photocorrosion resistance, they find applications in, for example, highly efficient photocatalysis or perovskite solar cells. Nevertheless, modification of TiO2 nanotubes is required to overcome their main drawback, i.e. large energy bandgap (>3.2 eV) limiting their ability...
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Charge Transport in High-Entropy Oxides
PublikacjaThis work presents the results of research on the transport properties of the high-entropy BaZr1/8Hf1/8Sn1/8Ti1/8Y1/8In1/8Sm1/8Yb1/8O3–x perovskite oxide with special focus on proton transport. The presented study is part of broader work in which we focus on multiple different chemical compositions with the cation number varying from 5 up to 12 (in B-sublattice). The presence of proton defects is analyzed with thermogravimetry,...
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Nanokrystaliczne warstwy ceramiczne otrzymywane metodą pirolizy aerozolowej w tlenkowych ogniwach paliwowych
PublikacjaNiniejsza rozprawa doktorska dotyczy badań materiałów wytwarzanych w postaci cienkich, nanokrystalicznych warstw ceramicznych metodą pirolizy aerozolowej dla zastosowań w tlenkowych ogniwach paliwowych (SOFC). Badane są trzy możliwe obszary zastosowań wytwarzanych warstw tj. osadzanie powłok ochronnych na stalowych interkonektorach dostarczających gazy do elektrody tlenowej, wytwarzanie bariery ochronnej zapobiegającej dyfuzji...
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Insight into (Electro)magnetic Interactions within Facet-Engineered BaFe12O19/TiO2 Magnetic Photocatalysts
PublikacjaA series of facet-engineered TiO2/BaFe12O19 composites were synthesized through hydrothermal growth of both phases and subsequent deposition of the different, faceted TiO2 nanoparticles onto BaFe12O19 microplates. The well-defined geometry of the composite and uniaxial magnetic anisotropy of the ferrite allowed alternate interfaces between both phases and fixed the orientation between the TiO2 crystal structure and the remanent...
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Service and Path Discovery Extensions for Self-forming IEEE 802.11s Wireless Mesh Systems
PublikacjaWith the rapid growth of the quantity and capabilities of end-user electronic devices, both stationary and mobile, they are employed in increasing number of applications. In this situation, wireless network technologies begin to play a crucial role as networks access technologies, as cable-based solutions tend to be of limited utility in case of easily portable or mobile devices. Resulting development of wireless technologies reached...
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Effects of Ca2+, Mg2+, Na+, and K+ substitutions on the microstructure and electrical properties of GdCoO3 ceramics
PublikacjaGdCoO3-δ, Gd0.975Na0.025CoO3-δ, Gd0.98K0.02CoO3-δ, Gd0.98Ca0.02CoO3-δ, and GdCo0.99Mg0.01O3-δ ceramics were prepared via a solid-state reaction route. Among the dopants studied, substitution with Ca2+ slightly enhanced the densfication of GdCoO3 ceramics. All the lattice parameters of the doped ceramics were larger than those of pure GdCoO3-δ ceramic (a = 5.223 Å, b = 5.389 Å and c = 7.451 Å), and their cell volumes increased by...
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Self-standing Nanoarchitectures
PublikacjaDespite there are structures invisible for the human eye, they mastered the world of advanced electronic devices, sensors, novel cosmetics or drugs. When the dimensions of the materials go down to the nanometres scale, their properties change dramatically comparing to the observable objects. Because of their tiny size, they gained the name of nanomaterials but simultaneously their importance has significantly grown up. Nanomaterials...
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Electrical characterization of diamond/boron doped diamond nanostructures for use in harsh environment applications
PublikacjaThe polycrystalline boron doped diamond (BDD) shows stable electrical properties and high tolerance for harsh environments (e.g. high temperature or aggressive chemical compounds) comparing to other materials used in semiconductor devices. In this study authors have designed electronic devices fabricated from non-intentionally (NiD) films and highly boron doped diamond structures. Presented semiconductor devices consist of highly...
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublikacjaWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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Correlation between the Reactivity and Spectroscopic Properties of N-Substituted Secondary Thioamides. New Intramolecular N• •H+• •N Binding Approach and Proton Complexes Based on Thioamide Ligation
PublikacjaFrom a comparison of chem. shifts and wavenumbers of several secondary thioamides and amides having monocationic substituents attached to thiocarbamoyl or carbamoyl groups by a polymethylene chain, new intramol. unconventional N···H+···N H bonding effects were discovered. It is argued that the CH2-N rotation is hindered and two +H···NHMe nonequiv. protons occur in a proton spectrum of hydrochloride RCH2C(S)NH(CH2)3NHMe-HCl...
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A Comprehensive Survey on Antennas On-Chip Based on Metamaterial, Metasurface, and Substrate Integrated Waveguide Principles for Millimeter-Waves and Terahertz Integrated Circuits and Systems
PublikacjaAntennas on-chip are a particular type of radiating elements valued for their small footprint. They are most commonly integrated in circuit boards to electromagnetically interface free space, which is necessary for wireless communications. Antennas on-chip radiate and receive electromagnetic (EM) energy as any conventional antennas, but what distinguishes them is their miniaturized size. This means they can be integrated inside...
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublikacjaWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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Catheter-induced coronary artery and aortic dissections. A study of the mechanisms, risk factors, and propagation causes
PublikacjaBackground: Only the incidence, management, and prognosis of catheter-induced coronary artery and aortic dissections have been systematically studied until now. We sought to evaluate their mechanisms, risk factors, and propagation causes. Methods: Electronic databases containing 76,104 procedures and complication registries from 2000– –2020 were searched and relevant cineangiographic studies adjudicated. Results: Ninety-six dissections...
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The power of personal brand authenticity and identification: top celebrity players’ contribution to loyalty toward football
PublikacjaPurpose: In the current era of fake news, illusions, manipulations, and other artificial attributes of virtuality and reality, authenticity is a virtue that people highly appreciate. This study examines the influence of the personal brand authenticity of top football players on loyalty to the football discipline in general, via the mediation of personal brand identification. Design: Based on data collected from a convenience sample...
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Li nucleation on the graphite anode under potential control in Li-ion batteries
PublikacjaApplication of Li-ion batteries in electric vehicles requires improved safety, increased lifetime and high charging rates. One of the most commonly used intercalation anode material for Li-ion batteries, graphite, is vulnerable to Li nucleation, a side reaction which competes with the intercalation process and leads to loss of reversible capacity of the battery, ageing and short-circuits. In this study, we deploy a combined grand...
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Effect of asymmetric fluid flow distribution on flow boiling in a microchannel heat sink – An experimental investigation
PublikacjaFlow boiling in microchannels is emerging as an exclusive cooling solution for miniaturized high-power electronic devices alongside having other high heat flux applications. Size miniaturization at microscale strangely increases heat transfer performance as well as flow boiling instabilities. Many flow boiling instabilities are interrelated and result from imperfect hydrodynamic conditions. One of such problems is flow maldistribution among...
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The effect of boron concentration on the electrical, morphological and optical properties of boron-doped nanocrystalline diamond sheets: Tuning the diamond-on-graphene vertical junction
PublikacjaIn this paper, the effect of boron doping on the electrical, morphological and structural properties of free-standing nanocrystalline diamond sheets (thickness ~ 1 μm) was investigated. For this purpose, we used diamond films delaminated from a mirror-polished tantalum substrate following a microwave plasma-assisted chemical vapor deposition process, each grown with a different [B]/[C] ratio (up to 20,000 ppm) in the gas phase....
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High Performance Control of AC Drives with Matlab/ Simulink
PublikacjaExplore this indispensable update to a popular graduate text on electric drive techniques and the latest converters used in industry. The Second Edition of High Performance Control of AC Drives with Matlab®/Simulink delivers an updated and thorough overview of topics central to the understanding of AC motor drive systems. The book includes new material on medium voltage drives, covering state-of-the-art technologies and challenges...
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Methodology for Processing of 3D Multibeam Sonar Big Data for Comparative Navigation
PublikacjaAutonomous navigation is an important task for unmanned vehicles operating both on the surface and underwater. A sophisticated solution for autonomous non-global navigational satellite system navigation is comparative (terrain reference) navigation. We present a method for fast processing of 3D multibeam sonar data to make depth area comparable with depth areas from bathymetric electronic navigational charts as source maps during...
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Is Digitalization Improving Governance Quality? Correlating Analog and Digital Benchmarks
PublikacjaThe digitalization of public governance and the resulting concept of electronic governance is a characteristic feature of contemporary information society. Both can be defined as the process and outcome of digital transformation: transformation of the “analog” version of governance into “digital” governance. Measuring both versions of governance against typical performance measures of efficiency, effectiveness, equity, openness...
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Knowledge Safety – Insights from the SME Sector
PublikacjaPurpose: This paper aims to explore the topic of knowledge safety, defined as the state of knowledge being safe from loss, leakage, attrition, oblivion, waste or theft. The paper first presents a theoretical background and review of previous studies on knowledge loss and ways of overcoming it, and then illustrates the topic of knowledge safety with ten case studies from the small and medium-sized enterprises (SMEs) sector. Methodology:...
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Knowledge Safety in Small and Medium Sized Service Companies:Case Study Analysis
PublikacjaPurpose: This paper aims to explore the topic of knowledge safety, defined as the state of knowledge being safe from loss, attrition, oblivion or theft. The paper first presents a theoretical background and review of previous studies on knowledge loss and retention and then illustrates the topic of knowledge safety with ten case studies from the small and medium-sized enterprises (SMEs) sector. Methodology: The paper is based...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublikacjaThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...