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Search results for: POSITRON MOLECULE INTERACTION
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A large family of filled skutterudites stabilized by electron count
PublicationThe Zintl concept is important in solid-state chemistry to explain how some compounds that combine electropositive and main group elements can be stable at formulas that at their simplest level do not make any sense. The electronegative elements in such compounds form a polyatomic electron-accepting molecule inside the solid, a ‘polyanion’, that fills its available energy states with electrons from the electropositive elements...
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The Ellenbogen's "Matter as Software" Concept for Quantum Computer Implementation: III. Selection of X@C60 Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Trapped Neutral Atom Quantum Computing Devices
PublicationThe selection of guest atoms X of X@C60 MBBs for TBN of trapped neutral atom quantum computing devices is reported. Assuming the all-optical quantum computing as a final target stage, the two criteria are most important: the charge q accumulated on the C60 host must be as low as possible, and the atom X must have one or more available excited states within the band falling into the low energy window of neutral C60 molecule electronic...
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The Ellenbogen's "Matter as Software" Concept for Quantum Computer Implementation: II Bonding Between the C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublicationThe binding energy, BE of the X@C60-X@C60 homodimer and the X@C60-Y@C60 heterodimer resulting from the bond formation between the occupied X@C60 MBB and the C60 molecule was studied by means of semiempirical PM7 calculations, where X and Y denote atoms from H to Bi, excluding Tc and lanthanides. All possible combinations of N = 68 guest atoms were considered, which resulted in K = 2346 of different calculated dimers of (X@C60-Y@C60)...
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Carboxylation Enhances Fragmentation of Furan upon Resonant Electron Attachment
PublicationWe report a dissociative electron attachment study to 2-furoic acid (C5H4O3) isolated in a gas phase, which is a model molecule consisting of a carboxylic group and a furan ring. Dissociation of furan by low energy electrons is accessible only via electronic excited Feshbach resonances at energies of incident electrons above 5 eV. On the other hand, carboxylic acids are well- known to dissociate via attachment of electrons at subexcitation energies....
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Dissociative multi-photon ionization of isolated uracil and uracil-adenine complexes
PublicationRecent multi-photon ionization (MPI) experiments on uracil revealed a fragment ion at m/z 84 that was proposed as a potential marker for ring opening in the electronically excited neutral molecule. The present MPI measurements on deuterated uracil identify the fragment as C3H4N2O+ (uracil+ less CO), a plausible dissociative ionization product from the theoretically predicted open-ring isomer. Equivalent measurements on thymine...
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Synthesis and polymerisation techniques of molecularly imprinted polymers
PublicationMolecularly Imprinted Polymers (MIPs) are materials that has been processed using the molecular imprinting technique which permit to obtain well-defined three-dimensional cavities, with affinity to a template molecule, in the polymer matrix. Technology involves three strategies, i.e., covalent, non-covalent and semi-covalent approach, but the most popular is non-covalent approach. The most important components for the synthesis...
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Dynamics of Chains as a Tool to Study Thermomechanical Properties of Proteins.
PublicationPolymer dynamics can be formulated on different levels of detail. One approach eliminates microscopic degrees of freedom and a polymer molecule is represented by a simplified structure—a chain. In the simplest case monomers of ideal chain have fixed length, and their orientation is independent of the orientations and positions of neighbouring monomers. This is reason that two monomers can co-exist at the same place. Ideal chain...
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Peptide dendrimers as antifungal agents and carriers for potential antifungal agent—N3‐(4‐methoxyfumaroyl)‐(S)‐2,3‐ diaminopropanoic acid—synthesis and antimicrobial activity
PublicationA series of peptide dendrimers and their conjugates with antimicrobial agent FMDP (N3‐(4‐methoxyfumaroyl)‐(S)‐2,3‐diamino‐propanoic acid) were synthesized. The obtained compounds were tested for the antibacterial and antifungal activity. All novel dendrimers displayed much better activity against the tested strains than FMDP itself. Moreover, their conjugates with FMDP also exhibited antimicrobial activity. The most promising molecules...
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Quest for the Molecular Basis of Improved Selective Toxicity of All-Trans Isomers of Aromatic Heptaene Macrolide Antifungal Antibiotics
PublicationThree aromatic heptaene macrolide antifungal antibiotics, Candicidin D, Partricin A (Gedamycin) and Partricin B (Vacidin) were subjected to controlled cis-trans to all trans photochemical isomerization. The obtained all-trans isomers demonstrated substantially improved in vitro selective toxicity in the Candida albicans cells: human erythrocytes model. This effect was mainly due to the diminished hemotoxicity. The molecular modeling...
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Surprising Radiolytic Stability of 8‑Thiomethyladenine in an Aqueous Solution
Publication8-Thiomethyladenine (ASCH3), a potentially radiosensitizing modified nucleobase, has been synthesized in a reaction between 8-thioadenine and methyl iodide. Despite favorable dissociative electron attachment (DEA) characteristics, the radiolysis of an aqueous solution of ASCH3 with a dose of X-ray amounting to as much as 300 Gy leads to no effects. Nevertheless, crossed electron-molecule beam experiments in the gas phase on ASCH3...
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Enhanced trap-assisted recombination in organic semiconductors
PublicationAn analytical model to describe the interaction of excitons and charge transfer states with deep traps is formulated for the case of molecular materials. Here, we have considered the influence of a trap-assisted recombination on this phenomenon. The final expression for the effective recombination rate has been derived from the Shockley–Read–Hall theory and kinetic equations which characterize different photophysical processes....
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Reduced order model of 2d system
PublicationA new method of modelling is developed for static and dynamic analysis of two-dimensional elastic bodies. In the analysis, an elastic body is divided into strips. For each one-dimensional strip the reduced modal model is build up. The modal model contains appropriate number of inputs and outputs to connect lumped interaction that occur between strips. Proposed method of modelling enables to obtain more accurate and more simple...
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Numerical modeling of the combustion in a lab-scale pulverized-coal fired combustion chamber
PublicationThis work presents results of numerical modeling of the combustion process inside a lab-scale drop-tube chamber, designed to investigate the slagging properties of the flue ashes, created through the solid fuel firing. Interaction between turbulence and chemistry is accounted by use of probability density function (PDF). FLUENT inputs for non-premixed combustion chemistry modeling are defined. A discrete second phase of the coal...
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Numerical modeling of the combustion in a lab-scale pulverized-coal fired combustion chamber
PublicationThis work presents results of numerical modeling of the combustion process inside a lab-scale drop-tube chamber, designed to investigate the slagging properties of the flue ashes, created through the solid fuel firing. Interaction between turbulence and chemistry is accounted by use of probability density function (PDF). FLUENT inputs for non-premixed combustion chemistry modeling are defined. A discrete second phase of the coal...
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Measuring the immeasurable: system usability, user satisfaction, and quality management.
PublicationZmierzyć niemierzalne: funkcjonalność systemu, satysfakcja użytkownika a zarządzanie jakością.W artykule przedyskutowano możliwości opracowania nowego podejścia badawczego łączącego badania funkcjonalności, badania konsumenckie oraz wybrane techniki zarządzania jakością. Perspektywa badań konsumenckich jest postrzegana jako szczególnie obiecująca w kontekście rozwijającego się rynku produktów interaktywnych oraz dalszego rozwoju...
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Dynamics of Antimicrobial Peptide Encapsulation in Carbon Nanotubes: The Role of Hydroxylation
PublicationIntroduction: Carbon nanotubes (CNTs) have been widely employed as biomolecule carriers, but there is a need for further functionalization to broaden their therapeutic application in aqueous environments. A few reports have unraveled biomolecule–CNT interactions as a measure of response of the nanocarrier to drug-encapsulation dynamics. Methods: Herein, the dynamics of encapsulation of the antimicrobial peptide HA-FD-13 (accession...
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Investigation of Transmit and Receive Characteristics of Laboratory Model for the Parametric Echosounder
PublicationInvestigation and operation of devices based on nonlinear interaction of high-intensity waves have been carried out for several decades. However, it is still a new tool to study the properties of the water environment and especially the upper layers of the seabed. This paper describes the results of tests of the new device that is intended to be applied for sounding underwater areas. The device has been designed and built in collaboration with...
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Computer-aided analysis of signals from a low-coherence Fabry-Perot interferometer used for measurements of biological samples
PublicationThe aim of the study was to develop an automated computer-aided system for analysis of spectrograms obtained from measurements of biological samples performed with a low-coherence Fabry-Pérot interferometer. Information necessary to determine dispersion characteristics of measured materials can be calculated from the positions of the maxima and minima that are present in their spectra. The main challenge faced during the development...
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Analiza numeryczna wpływu długości zakotwienia pręta na zachowanie przyczepności w teście pull-out
PublicationW artykule przedstawiono symulacje numeryczne testu pull-out w programie ABAQUS. Symulacje miały na celu ocenienie wpływu długości zakotwienia pręta żebrowanego na przyczepność w tym teście, opierając się na wynikach przeprowadzonych eksperymentów. Interakcję pręta z betonem odwzorowano za pomocą kohezyjnej powierzchni kontaktu, wykorzystując skalibrowane krzywe przyczepność-poślizg, otrzymane z doświadczeń wykonanych w ramach...
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Mono- and polynuclear Co(II) silanethiolates with aliphatic diamines
PublicationFour Co(II) complexes, [Co{SSi(OtBu)3}2(dmpda)] 1, [Co{SSi(OtBu)3}2(bda)2]n2 [Co{SSi(OtBu)3}2(pda)2]n3 and [Co{SSi(OtBu)3}2(hda)2]n4 [dmpda = 3-(dimethylamino)-1-propylamine; bda = 1.4-butanediamine; pda = 1.5-pentanediamine; had = 1.6-hexanediamine] have been synthesized and characterized using X-ray diffraction. Complex 1 is mononuclear and contains Co(II) coordinated by dmpda molecule in chelating mode, whereas compounds 3 and...
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SURFACTANTS IN KLODNICA RIVER (KATOWICE, POLAND). PART I. LINEAR ALKYLBENZENE SULPHONATES (LAS)
PublicationSurfactants are a group of compounds with specific physico-chemical properties and therefore they are used in many spheres of human activity. Surface-active substances undergo various physico-chemical transformations, what enables their migration between different elements of the environment and may lead to its pollution. Selected anionic surfactants were determined in samples of water from the Klodnica river (25 samples) and bottom...
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Improvement of opipramol base solubility by complexation with β-cyclodextrin
PublicationOpipramol (OPI), a tricyclic antidepressant and anxiolytic compound, is administered orally in the form of a dihydrochloride. Salt form of the drug has a higher solubility in water and hence bioavailability and stability. A similar effect can be achieved by closing the hydrophobic part of the drug molecule in the cyclodextrin cavity. The paper presents opipramol inclusion complexes with beta-cyclodextrin (β-CD) in 1:1 molar ratio....
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Salinity enhances high optically active L-lactate production from co-fermentation of food waste and waste activated sludge: Unveiling the response of microbial community shift and functional profiling
PublicationLactic acid (LA), a versatile platform molecule, can be fermented from organic wastes, such as food waste and waste activated sludge. In this study, an efficient approach using salt, a component of food waste as an additive, was proposed to increase LA production. The LA productivity was increased at 10 g NaCl/L and optical pure L-lactate was obtained at 30 g NaCl/L. The enhancement of LA was in accordance with the increased solubilization...
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Designing efficient A-D-A1-D-A type fullerene free acceptor molecules with enhanced power conversion efficiency for solar cell applications
PublicationThe achievement of highly efficient power conversion efficiency (PCE) is a big concern for non-fullerene organic solar cells (NF-OSCs) because PCE can depend on numerous variables. Here, new five novel acceptor molecules without fullerenes were developed and investigated using DFT (density functional theory) and TD-DFT (time dependent-density functional theory). Compared to the recently synthesized molecule (PZ-dIDTC6), the developed...
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Molecular Imaging and Nanotechnology—Emerging Tools in Diagnostics and Therapy
PublicationPersonalized medicine is emerging as a new goal in the diagnosis and treatment of diseases. This approach aims to establish differences between patients suffering from the same disease, which allows to choose the most effective treatment. Molecular imaging (MI) enables advanced insight into molecule interactions and disease pathology, improving the process of diagnosis and therapy and, for that reason, plays a crucial role in personalized...
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Mechanism of Osmolyte Stabilization–Destabilization of Proteins: Experimental Evidence
PublicationIn this work, we investigated the influence of stabilizing (N,N,N-trimethylglycine) and destabilizing (urea) osmolytes on the hydration spheres of biomacromolecules in folded forms (trpzip-1 peptide and hen egg white lysozyme─hewl) and unfolded protein models (glycine─GLY and N-methylglycine─NMG) by means of infrared spectroscopy. GLY and NMG were clearly limited as minimal models for unfolded proteins and should be treated with...
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Hopping or Tunneling? Tailoring the Electron Transport Mechanisms through Hydrogen Bonding Geometry in the Boron-Doped Diamond Molecular Junctions
PublicationMechanisms of charge transport in molecular junctions involving hydrogen bonds are complex and remain mostly unclear. This study is focused on the elucidation of the electron transfer in a molecular device consisting of two boron-doped diamond interfaces bound with an aromatic linker and a hydrogen bonding surrogating molecule. The projected local density of states (PLODS) analysis coupled with transmission spectra and current−voltage...
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Electron scattering from tin tetrachloride (SnCl4) molecules
PublicationAbsolute grand-total cross section (TCS) for electron scattering from a tin tetrachloride, SnCl4, molecule was measured at electron-impact energies ranging from 0.6 to 300 eV, in the linear electron-transmission experiment. The measured TCS energy dependence shows two very pronounced enhancements peaking near 1.2 eV and around 9.5 eV, separated with a deep minimum centered close to 3 eV. The low energy structure is attributed to...
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Matrix elements for spin-orbit couplings in KRb
PublicationIn response to the need to investigate and create a reliable dataset of spin-orbit coupling matrix elements, we have extended our recent work in which we presented results for the potential energy curves and permanent and transition dipole moments in KRb. This paper presents 190 allowed spin-orbit couplings between 30 singlet and triplet +, , and electronic states of the KRb molecule. These results are crucial for accurately interpreting...
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A Method for Optimising the Blade Profile in Kaplan Turbine
PublicationThis paper introduces a method of blade profile optimisation for Kaplan-type turbines, based on modelling the interaction between rotor and stator blades. Rotor and stator blade geometry is described mathematically by means of a midline curve and thickness distribution. Genetic algorithms are then used to find a global optimum that minimises the loss coefficient. This allows for variety of possible blade shapes and configurations....
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Self diagnostics using smart glasses - preliminary study
Publicationn this preliminary study we analyzed the possibility of the reliable measurement of biomedical signals with some potential hardware extensions of smart glasses. Using specially designed experimental prototypes four category of biomedical signals were measured: electrocardiograms, electromyograms, electroencephalograms and respiration waveforms. Experi- ments with volunteers proved that using even simple construc- tion of sensors...
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Some problems of slide bearing material fatigue evaluation.
PublicationA slide bearing alloy resistance against fatigue failures have been investigated for three different lubricants, different heat loadings and different stress ratio κ values. The research methods and data handling procedures for determination of particular parameter effects on fatigue strength have been described and analysed for experiments that were set and performed in laboratory tester SKMR-2. Main and interaction effects of...
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Formation of intermetallic compounds in the solid-liquid composites of the Ga-Ni system
PublicationThe processes of formation of intermetallic compounds in the composite system of liquid gallium-nickel powder by the methods of x-ray diffraction, scanning electron microscopy and differential thermal analysis have been studied. A change in the phase composition was discovered and the influence of thermal treatment of the composites under investigation on the phase formation processes was analyzed. The mechanism of gallium enriched...
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Advanced Mechanics of Marine Structures I, MSc, Summer 2022-2023, [L,T], PG_00051723
e-Learning Courses1. Literature overview, definition of marine and offshore structures, ocean engineering technologies and mechanical aspects, structural systems applied, jack-up drilling platforms and structural elements. 2. Tensor algebra fundamentals, stress and small strain states of a solid, constitutive relations. 3. SDOF and MDOF dynamic systems, damping and added masses in offshore vibrations, generalised eigenvalue problem, forced vibrations...
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The supramolecular organization of self-assembling chlorosomal bacteriochlorophyll c, d, or e mimics
PublicationBacteriochlorophylls (BChls) c, d, and e are the main light-harvesting pigments of green photosynthetic bacteria that self-assemble into nanostructures within the chlorosomes forming the most efficient antennas of photosynthetic organisms. All previous models of the chlorosomal antennae, which are quite controversially discussed because no single crystals could be grown so far from these organelles, involve a strong hydrogen-bonding...
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Technical State Assessment of Charge Exchange System of Self-Ignition Engine, Based On the Exhaust Gas Composition Testing
PublicationThis paper presents possible use of results of exhaust gas composition testing of self - ignition engine for technical state assessment of its charge exchange system under assumption that there is strong correlation between considered structure parameters and output signals in the form of concentration of toxic compounds (ZT) as well as unambiguous character of their changes. Concentration of the analyzed ZT may be hence considered...
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Enhanced interfacial and mechanical performance of styrene-butadiene rubber/silica composites compatibilized by soybean oil derived silanized plasticization
PublicationSilanized plasticizer (SP) was chemically derived and synthesized from soybean oil (SBO) co-vulcanized with bis-(3-(triethoxysilyl)-propyl) tetrasulfide (TESPT) by using the sulfur-accelerated curing system. SP extended styrene-butadiene rubber (SBR)/silica composites have been studied for their improved filler dispersion through coupling interaction at the SBR/silica interface. The effect of SP on cross-link density, thermal,...
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Two-step mechanism of J-domain action in driving Hsp70 function
PublicationJ-domain proteins (JDPs), obligatory Hsp70 cochaperones, play critical roles in protein homeostasis. They promote key allosteric transitions that stabilize Hsp70 interaction with substrate polypeptides upon hydrolysis of its bound ATP. Although a recent crystal structure revealed the physical mode of interaction between a J-domain and an Hsp70, the structural and dynamic consequences of J-domain action once bound and how Hsp70s...
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Multi-GPU UNRES for scalable coarse-grained simulations of very large protein systems
PublicationGraphical Processor Units (GPUs) are nowadays widely used in all-atom molecular simulations because of the advantage of efficient partitioning of atom pairs between the kernels to compute the contributions to energy and forces, thus enabling the treatment of very large systems. Extension of time- and size-scale of computations is also sought through the development of coarse-grained (CG) models, in which atoms are merged into extended...
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Hybrid design approach in education using a progressive rule-based digital design development. Sopot College experiences.
PublicationBudynek sam w sobie może być uznany za hybrydę inżynierii i Beaux-Arts. Obecnie istnieje wiele narzędzi, które mogą pomóc architektom w opracowaniu i optymalizowu ich innowacyjnych koncepcje. Artykuł opisuje projekt hybrydowego podejścia opartego na połączeniu tradycyjnej architekturze i Komputerowego projektowania na podstawie programu studiów w Sopocie College, Wydział Architektury. Artykuł bada dziedzinie współpracy i interakcji...
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Ultrahigh Quantum Efficiency Near-Infrared-II Emission Achieved by Cr3+ Clusters to Ni2+ Energy Transfer
Open Research DataIncreasing demand for near-infrared-II (NIR-II) light sources requires improved NIR-II phosphors. We present a series of phosphors codoped with Cr3+ and Ni2+ that possess NIR-II emission with an unprecedented internal quantum efficiency (IQE) of 97.4%. Our study reveals an energy transfer mechanism involving clusters of Cr3+ where luminescent centers...
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Topographic AFM imaging of the leaf surface with magnification of details of its morphological structure
Open Research DataTopographic imaging of the leaf surface with magnification of details of its morphological structure. Measurements in semi-contact mode. NTEGRA Prima (NT-MDT) device. NSG 01 probe.
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ANALYSIS OF THE PUNCHING FAILURE MECHANISM IN WORKING PLATFORMS
PublicationPaper presents an analysis of the shear failure mechanism which occurs from the punching of a working platform layer in relation to its thickness, grain size arrangement and mechanical properties, taking into consideration the interaction with soft subgrade. The study is based on the observations of performance of natural scale structures (Streefkerk) and the results of model investigations numerically represented with the use...
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Software for calculation of noise maps implemented on the supercomputer
PublicationThis paper presents investigation results relevant to the implementation of the algorithms for the calculation of noise maps. The aim of the implementation of the algorithms on the computer cluster is explained. Selected implementation details of the software called the noise propagation model are described. The interaction of the software with the data acquisition system is presented. Noise maps obtained by exploitation of the...
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Face detection algorithms evaluation for the bank client verification
PublicationResults of investigation of face detection algorithms in the video sequences are presented in the paper. The recordings were made with a miniature industrial USB camera in real conditions met in three bank operating rooms. The aim of the experiments was to check the practical usability of the face detection method in the biometric bank client verification system. The main assumption was to provide as much as possible user interaction...
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Retrieval with Semantic Sieve
PublicationThe article presents an algorithm we called Semantic Sieve applied for refining search results in text documents repository. The algorithm calculates socalled conceptual directions that enables interaction with the user and allows to narrow the set of results to the most relevant ones. We present the system where the algorithm has been implemented. The system also offers in the presentation layer clustering of the results into...
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Using Physiological Signals for Emotion Recognition
PublicationRecognizing user’s emotions is the promising area of research in a field of human-computer interaction. It is possible to recognize emotions using facial expression, audio signals, body poses, gestures etc. but physiological signals are very useful in this field because they are spontaneous and not controllable. In this paper a problem of using physiological signals for emotion recognition is presented. The kinds of physiological...
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Improving web user experience with caching user interface
PublicationIn human-computer interaction, response time is assumed generally not to exceed significantly 1-2 seconds. While the natural competition in the Internet public Web serving ensures adhering widely to such limits, some Web environments are less competitive and offer much worse user experience in terms of response time. This paper describes a solution to significantly improve user experience in terms of response time with only modification...
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Analysis of higher recombination orders in organic bulk heterojunction solar cells
PublicationRecently, it has been experimentally demonstrated that an order of nongeminate recombination exceeds two in some types of organic bulk heterojunction donor-acceptor structures. This result is different than for the case of bimolecular recombination described by Langevin theory. Although several theoretical explanations of this effect have been presented, the origin of higher recombination orders is still questionable. In this work,...
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4-[(tert-Butyldimethylsilyl)oxy]-6-methoxy-7-methyl-5-(oxiran-2-ylmethyl)-2-benzofuran-3(1H)-one
PublicationThe title compound, C19H28O5Si, was obtained in the reaction of 1,3-dihydro-4-[(tert-butyldimethylsilyl)oxy]-6-methoxy-7-methyl-3-oxo-5-(prop-2-enyl)isobenzofuran with meta-chloroperbenzoic acid. This reaction is one of the stages of the total synthesis of mycophenolic acid, which we attempted to modify. The title compound forms crystals with only weak intermolecular interactions. The strongest stacking interaction is found between...