Wyniki wyszukiwania dla: TIME-DEPENDENT
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Tuning the work function of graphite nanoparticles via edge termination
PublikacjaGraphite nanoparticles are important in energy materials applications such as lithium-ion batteries (LIBs), supercapacitors and as catalyst supports. Tuning the work function of the nanoparticles allows local control of lithiation behaviour in LIBs, and the potential of zero charge of electrocatalysts and supercapacitors. Using large scale density functional theory (DFT) calculations, we find that the surface termination of multilayer...
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New empirical correlations for the viscosity of selected organic phase change materials
PublikacjaAlthough there are many methods and instruments for measuring viscosity, it is still difficult to determine a reliable value of the dynamic viscosity of complex chemicals such as paraffins and fatty acids. This is due to the complex and heterogeneous structure of these compounds in the case of commercial products. On the other hand, the measuring instrument should be selected very carefully, including its measuring principle and...
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Mechanism of reaction of RNA-dependent RNA polymerase from SARS-CoV-2
PublikacjaWe combine molecular dynamics, statistical mechanics, and hybrid quantum mechanics/molecular mechanics simulations to describe mechanistically the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) RNA-dependent RNA polymerase (RdRp). Our study analyzes the binding mode of both natural triphosphate substrates as well as remdesivir triphosphate (the active form of drug), which is bound preferentially over ATP by RdRp while...
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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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A mobile loop order–disorder transition modulates the speed of chaperonin cycling
PublikacjaMolecular machines order and disorder polypeptides as they form and dissolve large intermolecular interfaces, but the biological significance of coupled ordering and binding has been established in few, if any, macromolecular systems. The ordering and binding of GroES co-chaperonin mobile loops accompany an ATP-dependent conformational change in the GroEL chaperonin that promotes client protein folding. Following ATP hydrolysis,...
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The influence of climate change on the life insurance in the EU: A panel data approach
PublikacjaThe financial sector, as one of the most sensitive economic sectors, is alert to all trends and changes in the environment. The aim of the article is to study the impact of climate change on the life insurance market using panel data from 28 countries of the European Union (EU) for the last 9 years. This study is based on a panel model, where the amount of premiums under life insurance contracts is defined as a function of the...
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Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations
PublikacjaThe manufacturing of high-modulus, high-strength fibers is of paramount importance for real-world, high-end applications. In this respect, carbon nanotubes represent the ideal candidates for realizing such fibers. However, their remarkable mechanical performance is difficult to bring up to the macroscale, due to the low load transfer within the fiber. A strategy to increase such load transfer is the introduction of chemical linkers...
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Damped forced vibration analysis of single-walled carbon nanotubes resting on viscoelastic foundation in thermal environment using nonlocal strain gradient theory
PublikacjaIn this paper, the damped forced vibration of single-walled carbon nanotubes (SWCNTs) is analyzed using a new shear deformation beam theory. The SWCNTs are modeled as a flexible beam on the viscoelastic foundation embedded in the thermal environment and subjected to a transverse dynamic load. The equilibrium equations are formulated by the new shear deformation beam theory which is accompanied with higher-order nonlocal strain...
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Color prediction from first principle quantum chemistry computations: a case of alizarin dissolved in methanol
PublikacjaThe electronic spectrum of alizarin (AZ) in methanol solution was measured and used as reference data for color prediction. The visible part of the spectrum was modelled by different DFT functionals within the TD-DFT framework. The results of a broad range of functionals applied for theoretical spectrum prediction were compared against experimental data by a direct color comparison. The tristimulus model of color expressed in terms...
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Speciation of heavy metal compounds in samples of biota from marine ecosystems
PublikacjaIt has become increasingly evident that the toxicity, mobility, bioavailability and bioaccumulation of metals are dependent on the particular physico-chemical form in which the element occurs in the environment. Special attention is paid to metals, which are essential for the proper functioning of organisms if present in appropriate amounts but are toxic if in excess (i.e. Se, Cr, Zn), and also to non-essential elements (i.e. Hg,...
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Economical wood sawing with circular saw blades
PublikacjaMaterial- and energy-saving belong to the basic requirements which are imposed on the contemporary manufacturing processes. Since realization of those processes gives measurable profits not only economical but also ecological. In case of wood sawing with circular saw blades material- and energy-savings are dependent on total overall set of teeth (theoretical kerf) and teeth position accuracy in relation to the workpiece. Hence,...
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Variable Fractional Delay Filter Design Using a Symmetric Window
PublikacjaIn this paper a numerically efficient method for designing a nearly optimal variable fractional delay (VFD) filter based on a simple and well-known window method is presented. In the proposed method a single window extracted from the optimal filter with fixed fractional delay (FD) is divided into even and odd part. Subsequently, the odd part is discarded and symmetric even part of the extracted window is used to design a family...
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Zero-pole approach to computer aided design of in-line siw filters with transmission zeros
PublikacjaThis paper presents a design of a new type of in-line pseudo-elliptic filters implemented in substrate integrated waveguide(SIW) technology. To realize transmission zeros in in-line topology,frequency-dependent couplings were used. Such dispersive couplingswere implemented as shorted stubs. The design process startswith the generation of a suitable starting point. To this end, anapproximation of SIW as a rectangular waveguide is...
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Mapping the Structural and Dynamic Determinants of pH-Sensitive Heparin Binding to Granulocyte Macrophage Colony Stimulating Factor
PublikacjaGranulocyte macrophage colony stimulating factor (GMCSF) is an immunomodulatory cytokine that is harnessed as a therapeutic. GMCSF is known to interact with other clinically important molecules, such as heparin, suggesting that endogenous and administered GMCSF has the potential to modulate orthogonal treatment outcomes. Thus, molecular level characterization of GMCSF and its interactions with biologically active compounds is critical...
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Effective Drug Concentration and Selectivity Depends on Fraction of Primitive Cells
PublikacjaPoor efficiency of chemotherapeutics in the eradication of Cancer Stem Cells (CSCs) has been driving the search for more active and specific compounds. In this work, we show how cell density-dependent stage culture profiles can be used in drug development workflows to achieve more robust drug activity (IC50 and EC50) results. Using flow cytometry and light microscopy, we characterized the cytological stage profiles of the HL-60-,...
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Stability analysis of nanobeams in hygrothermal environment based on a nonlocal strain gradient Timoshenko beam model under nonlinear thermal field
PublikacjaThis article is dedicated to analyzing the buckling behavior of nanobeam subjected to hygrothermal environments based on the principle of the Timoshenko beam theory. The hygroscopic environment has been considered as a linear stress field model, while the thermal environment is assumed to be a nonlinear stress field based on the Murnaghan model. The size-dependent effect of the nanobeam is captured by the nonlocal strain gradient...
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Direction-of-Arrival Estimation Methods in Interferometric Echo Sounding
PublikacjaNowadays, there are two leading sea sounding technologies: the multibeam echo sounder and the multiphase echo sounder (also known as phase-dierence side scan sonar or bathymetric side scan sonar). Both solutions have their advantages and disadvantages, and they can be perceived as complementary to each other. The article reviews the development of interferometric echo sounding array configurations and the various methods applied...
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RF Multi-Functional Input-Reflectionless Dispersive-Delay Structure With Sharp-Rejection Filtering Using Channelization Techniques
PublikacjaA class of RF multi-functional input-reflectionless dispersive-delay structure (DDS) with linear-type in-band groupdelay variation and sharp-rejection bandpass-filtering capability is reported. It exploits a two-branch-channelized/balanced-type circuit with similar low-order reflective DDS units inside its channels, which are connected through input/output 3-dB quadrature wideband couplers. The adopted DDS unit is based on a coupledresonator...
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Probing Local Structural Changes by Sharp Luminescent Infrared Nanophosphor for Application in Light-Emitting Diodes
PublikacjaCr3+-doped infrared phosphors are promising candidates for next-generation phosphor-converted infrared light-emitting diodes (LEDs) because they can, in principle, tune and convert the luminescence spectra from an LED chip. However, most studies focus on broad-band Cr3+-doped phosphors, and the control mechanism of Cr3+-doped phosphors with sharp line emissions remains ambiguous. Here, we report LiGa5(1–x)Al5xO8:Cr3+ phosphors...
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Modelling of heat transfer in supercritical pressure recuperators
PublikacjaIn the paper presented is analysis of convective flow heat transfer at supercritical pressure in channels of heat exchanger working in the thermodynamic cycle. The modelling is based on the division of the flow into three regions, namely the heavy fluid, a two phase flow consisting of the heavy and light fluids and finally the light fluid flow. Modelling is concentrated on the region of simultaneous flow of two fluids divided into...
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Effects of Column Base Flexibility on Seismic Response of Steel Moment-Frame Buildings
PublikacjaSteel Moment Resisting Frames (SMRFs) are very popular lateral load resisting systems in many seismically active regions. However, their seismic response is strongly dependent on the rotational fixity of column base connections. Despite many studies (both experimental and numerical) in this particular area, available approaches for estimating column base flexibility have been validated only against laboratory test data. In the...
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Thermal, electrical, and magnetic properties of Fe2O3–PbO–SiO2 glass prepared by traditional melt-quenching and twin roller fast-cooling methods
PublikacjaIn this study, Fe–Pb–Si oxide glasses containing between 12.5 and 17.5 mol% Fe2O3 were prepared using two different methods comprising traditional melt-quenching and twin roller fast-cooling techniques. The topography and structure of the materials obtained were characterized by X-ray powder diffraction and scanning electron microscopy. All of the materials were found to be amorphous. The topography of most of the glasses comprised...
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Molecular dynamics simulations of the affinity of chitin and chitosan for collagen: the effect of pH and the presence of sodium and calcium cations
PublikacjaChitosan and chitin are promising biopolymers used in many areas including biomedical applications, such as tissue engineering and viscosupplementation. Chitosan shares similar properties with hyaluronan, a natural component of synovial fluid, making it a good candidate for joint disease treatment. The structural and energetic consequences of intermolecular interactions are crucial for understanding the biolubrication phenomenon...
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Comparison of calculated and measured thermal stresses in asphalt concrete
PublikacjaThe paper presents the comparison of calculated and measured thermal stresses induced in restrained asphalt concrete specimens by cooling. Thermal stresses were measured in the Thermal Stress Restrained Specimen Test. The calculations of thermal stresses were performed with the use of a theoretical formula based on the temperature dependent stiffness modulus. The novel approach applied in this paper was that the stiffness modulus...
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Lossless Compression of Binary Trees with Correlated Vertex Names
PublikacjaCompression schemes for advanced data structures have become the challenge of today. Information theory has traditionally dealt with conventional data such as text, image, or video. In contrast, most data available today is multitype and context-dependent. To meet this challenge, we have recently initiated a systematic study of advanced data structures such as unlabeled graphs [1]. In this paper, we continue this program by considering...
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Canonical switched capacitor converters. Comments, complements, and refinements
PublikacjaSwitched Capacitor Converters (SCC) form useful blocks in low/medium power applications as they are suitable for integration, both as off-chip and on-chip IC realizations. However, the problem with SCC is that their voltage conversion ratio is topology-dependent. By changing the SC circuit configuration, we can gain control over voltage conversion but the available ratio remains of a discrete nature, i.e. it maps into a countable...
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DNA-reactive anticancer imidazoacridinone C-1311 is a new inhibitor of hypoxia-inducible factor 1 alpha, vascular endothelial growth factor and tumor angiogenesis
PublikacjaHypoxia-inducible factor 1 (HIF-1) plays a critical role for tumor adaptation to hypoxia and promotes angiogenesis. Antitumor imidazoacridinone C-1311 is a DNA reactive topoisomerase II and FLT3 receptor tyrosine kinase inhibitor selected for phase II clinical trials for breast cancer. Here, we demonstrate the new mechanism of C-1311 action involving HIF-1a, vascular endothelial growth factor (VEGF) and angiogenesis as additional...
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Procognitive activity of nitric oxide inhibitors and donors in animal models
PublikacjaNitric oxide is a small gaseous molecule that plays important roles in the majority of biological functions. Impairments of NO-related pathways contribute to the majority of neurological disorders, such as Alzheimer’s disease (AD), and mental disorders, such as schizophrenia. Cognitive decline is one of the most serious impairments accompanying both AD and schizophrenia. In the present study, the activities of NO donors, slow (spermine...
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Addressing Challenges in AI-based Systems Development: A Proposal of Adapted Requirements Engineering Process
Publikacja[Context] Present-day IT systems are more and more dependent on artificial intelligence (AI) solutions. Developing AI-based systems means facing new challenges, not known for more conventional systems. Such challenges need to be identified and addressed by properly adapting the existing development and management processes. [Objective] In this paper, we focus on the requirements engineering (RE) area of IT projects and aim to propose...
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Solid and liquid fractionation of sugarcane and Agave bagasse during ozonolysis and enzymatic hydrolysis: Impact on biohydrogen and biogas production
PublikacjaSustainable and cost-efficient lignocellulosic biomass-to-energy bioprocesses require assessing the main components released during biomass fractionation. This study assessed the mesophilic biochemical potential of biohydrogen (BHP) and methane production (BMP) from sugarcane bagasse (SCB) and cooked (CAB) and uncooked (UAB) Agave bagasse. A systematic comparative analysis was performed for the liquid and solid fractions derived...
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Experimental study on polymer mass used to repair damaged structures
PublikacjaA new method of repairing damaged structures by injecting the cracks with specially designed polymer mass (flexible two-component grout based on polyurethane resin) has been recently proposed. The technique is mainly dedicated to damaged masonries, especially historical structures where minimum intervention is permitted. The cracks are filled with the special injection, forming the flexible joints bonding the disrupted structural...
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Adhesive Monitoring with Instrumented Wedge Test
PublikacjaThe wedge test (sometimes called the Boeing wedge test) is amongst the most readily exploitable techniques for assessment of the rate-dependent fracture energy of adhesive materials when used to bond relatively rigid substrates. With its siblings: the double cantilever beam (DCB), and the tapered double cantilever beam (TDCB), a force is applied, essentially in cleavage, to provoke substrate separation perpendicularly to the bondline...
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Ion conduction in beryllium-alumino-silicate glasses doped with sodium or sodium and lithium ions
PublikacjaElectrical properties of beryllium-alumino-silicate glasses containing sodium ions or sodium and lithium ions were studied with impedance spectroscopy technique over a frequency range from 10 mHz to 1 MHz and at temperature range from 213 to 473 K. The frequency- and temperature-dependent conductivity spectra of individual single alkali glasses were superimposed by means of the Summerfield scaling. Mixed-alkali glasses do not overlap...
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Low-Dimensional Magnetic Semimetal Cr0.65Al1.35Se3
PublikacjaWhile exploring novel magnetic semiconductors, the new phase Cr0.65Al1.35Se3 was discovered and characterized by both structural and physical properties. Cr0.65Al1.35Se3 was found to crystallize into orthorhombic CrGeTe3-type structure with space group Pnma (no. 62). Vacancies and mixed occupancies were tested, and the results show that one of the 4c sites accommodates a mixture of Cr and Al atoms, while the other 4c site is fully...
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Efficient Gradient-Based Algorithm with Numerical Derivatives for Expedited Optimization of Multi-Parameter Miniaturized Impedance Matching Transformers
PublikacjaFull-wave electromagnetic (EM) simulation tools have become ubiquitous in the design of microwave components. In some cases, e.g., miniaturized microstrip components, EM analysis is mandatory due to considera¬ble cross-coupling effects that cannot be accounted for otherwise (e.g., by means of equivalent circuits). These effects are particularly pronounced in the structures in¬volving slow-wave compact cells and their numerical...
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EVALUATION OF 3D MODEL OF REBAR FOR QUANTITATIVE PARAMETERS
PublikacjaThe construction industry practices and processes are evolving constantly, and with the emergence of Industry 4.0, the use of technologies is expanding. Construction progress monitoring is an essential project lifecycle process; project success and timely completion are linked with effective progress monitoring operations and adopted tools. In the domain of automated construction progress monitoring, 3D modeling techniques have...
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Generalized Einstein relation in disordered organic semiconductors: Influence of the acoustic phonons–charge carriers scattering
PublikacjaIn this work, we analyze the generalized Einstein relation for disordered organic semiconductors with a non-equilibrium Druyvesteyn-type distribution function. The Druyvesteyn behavior of hot electrons in a solid state is associated with the acoustic phonons–charge carriers scattering. Such a case has been experimentally demonstrated in electroluminescent inorganic rare–earth–doped zinc chalcogenides. Therefore, we can assume that,...
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Distinct hippocampal-prefrontal neural assemblies coordinate memory encoding, maintenance, and recall
PublikacjaShort-term memory enables incorporation of recent experience into subsequent decision-making. This processing recruits both the prefrontal cortex and hippocampus, where neurons encode task cues, rules, and outcomes. However, precisely which information is carried when, and by which neurons, remains unclear. Using population decoding of activity in rat medial prefrontal cortex (mPFC) and dorsal hippocampal CA1, we confirm that mPFC...
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Cattaneo–Christov heat flow model for copper–water nanofluid heat transfer under Marangoni convection and slip conditions
PublikacjaThis report is devoted to the study of the flow of MHD nanofluids through a vertical porous plate with a temperature-dependent surface tension using the Cattaneo–Christov heat flow model. The energy equation was formulated using the Cattaneo–Christov heat flux model instead of Fourier’s law of heat conduction. The Tiwari–Das model was used to take into account the concentration of nanoparticles when constructing the momentum equation....
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A new approach to determination of the two-mass model parameters of railway current collector
PublikacjaThe paper presents two mathematical models of railway current collectors both with two degrees of freedom. The first one, hereinafter Pantograph Articulated Model (PAM), has one degree of freedom in rotational motion and the second degree of freedom in translational motion. The second model, called henceforth as Pantograph Reference Model (PRM), has both degrees of freedom in translational motion. Differential equations of the...
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Self-healing mechanism of metallopolymers investigated by QM/MM simulations and Raman spectroscopy
PublikacjaThe thermally induced self-healing mechanisms in metallopolymers based on bisterpyridine complexes of iron(II) sulfate and cadmium(II) bromide, respectively, were studied by means of combined quantum mechanical/molecular mechanical (QM/MM) simulations and Raman spectroscopy. Two possible healing schemes, one based on a decomplexation of the cross-linking complexes and a second one relying on the dissociation of ionic clusters,...
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Synthesis and biological evaluation of thiophosphate tricyclic coumarin derivatives as steroid sulfatase inhibitors
PublikacjaSteroid sulfatase (STS) enzyme inhibition is an important approach to the management of hormone-dependent breast cancer. In this paper, we report convenient methods for the synthesis and biological evaluation of thiophosphate tricyclic coumarin analogs exhibiting STS activity. The described methods are based on the straightforward preparation of 7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-2-one, 3-hydroxy- 7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one,...
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A new approach to determination of the two-mass model parameters of railway current collector
PublikacjaThe paper presents two mathematical models of railway current collectors both with two degrees of freedom. The first one, hereinafter Pantograph Articulated Model (PAM), has one degree of freedom in rotational motion and the second degree of freedom in translational motion. The second model, called henceforth as Pantograph Reference Model (PRM), has both degrees of freedom in translational motion. Differential equations of the...
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Voltage Dependence of Supercapacitor Capacitance
PublikacjaElectronic Double-Layer Capacitors (EDLC), called Supercapacitors (SC), are electronic devices that are capable to store a relatively high amount of energy in a small volume comparing to other types of capacitors. They are composed of an activated carbon layer and electrolyte solution. The charge is stored on electrodes, forming the Helmholtz layer, and in electrolyte. The capacitance of supercapacitor is voltage- dependent. We...
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A PROPOSAL FOR ONE-IMAGE PHOTOGRAMMETRY SYSTEM FOR MEASURING THE CLEARANCE DISTANCE. CASE STUDY
PublikacjaMeasurement of the clearance distance (both in the context of the rail and road) is one of the current and increasingly discussed topics in the context of photogrammetric and image processing (computer vision) methods. The article presents a description of a simple and rapid method of measure the clearance distance between the obstacles by using one-image photogrammetry. The proposed method was tested for the railway, tram and...
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Modeling of luminance distribution in CAVE-type virtual reality systems
PublikacjaAt present, one of the most advanced virtual reality systems are CAVE-type (Cave Automatic Virtual Environment) installations. Such systems are usually consisted of four, five or six projection screens and in case of six screens arranged in form of a cube. Providing the user with a high level of immersion feeling in such systems is largely dependent of optical properties of the system. The modeling of physical phenomena plays nowadays...
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Glutathione-mediated conjugation of anticancer drugs: an overview of reaction mechanisms and biological significance for drug detoxification and bioactivation.
PublikacjaThe effectiveness of many anticancer drugs depends on the creation of specific metabolites that may alter their therapeutic or toxic properties. One significant route of biotransformation is a conjugation of electrophilic compounds with reduced glutathione, which can be non-enzymatic and/or catalyzed by glutathione-dependent enzymes. Glutathione usually combines with anticancer drugs and/or their metabolites to form more polar...
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Advanced oxidation processes for the removal of mono and polycyclic aromatic hydrocarbons – A review
PublikacjaAromatic hydrocarbons (AHs) are toxic environmental contaminants presented in most of the environmental matrices. Advanced oxidation processes (AOPs) for the removal of AHs in the account of complete mineralization from various environmental matrices have been reviewed in this paper. An in-depth discussion on various AOPs for mono (BTEX) and polyaromatic hydrocarbons (PAHs) and their derivatives is presented. Most of the AOPs were...
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Ribes nigrum L. Extract-Mediated Green Synthesis and Antibacterial Action Mechanisms of Silver Nanoparticles
PublikacjaSilver nanoparticles (Ag NPs) represent one of the most widely employed metal-based engineered nanomaterials with a broad range of applications in different areas of science. Plant extracts (PEs) serve as green reducing and coating agents and can be exploited for the generation of Ag NPs. In this study, the phytochemical composition of ethanolic extract of black currant (Ribes nigrum) leaves was determined. The main components...
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Synchrotron radiation photoemission spectroscopy of the oxygen modified CrCl3 surface
PublikacjaWe investigate the experimentally challenging CrCl3 surface by photon energy dependent photoemission (PE). The core and valence electrons after cleavage of a single crystal, either in a ultrahigh vacuum (UHV) or in air, are studied by keeping the samples at 150 1C, aiming at confirming the atomic composition with respect to the expected bulk atomic structure. A common spectroscopic denominator revealed by data is the presence of...