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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...
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Spinon excitations in the quasi-one-dimensional S=12 chain compound Cs4CuSb2Cl12
PublikacjaThe spin−1/2 Heisenberg antiferromagnetic chain is ideal for realizing one of the simplest gapless quantum spin liquids (QSLs), supporting a many-body ground state whose elementary excitations are fractional fermionic excitations called spinons. Here we report the discovery of such a one-dimensional (1D) QSL in Cs4CuSb2Cl12. Compared to previously reported S=1/2 1D chains, this material possesses a wider temperature range over...
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A Workflow Application for Parallel Processing of Big Data from an Internet Portal
PublikacjaThe paper presents a workflow application for efficient parallel processing of data downloaded from an Internet portal. The workflow partitions input files into subdirectories which are further split for parallel processing by services installed on distinct computer nodes. This way, analysis of the first ready subdirectories can start fast and is handled by services implemented as parallel multithreaded applications using multiple...
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Spectral Clustering Wikipedia Keyword-Based search Results
PublikacjaThe paper summarizes our research in the area of unsupervised categorization of Wikipedia articles. As a practical result of our research, we present an application of spectral clustering algorithm used for grouping Wikipedia search results. The main contribution of the paper is a representation method for Wikipedia articles that has been based on combination of words and links and used for categoriation of search results in this...
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Agile Commerce in the light of Text Mining
PublikacjaThe survey conducted for this study reveals that more than 84% of respondents have never encountered the term “agile commerce” and do not understand its meaning. At the same time, they are active participants of this strategy. Using digital channels as customers more often than ever before, they have already been included in the agile philosophy. Based on the above, the purpose of the study is to analyse major text sets containing...
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Cancer-selective, single agent chemoradiosensitising gold nanoparticles
PublikacjaTwo nanometre gold nanoparticles (AuNPs), bearing sugar moieties and/or thiol-polyethylene glycol-amine (PEG-amine), were synthesised and evaluated for their in vitro toxicity and ability to radiosensitise cells with 220 kV and 6 MV X-rays, using four cell lines representing normal and cancerous skin and breast tissues. Acute 3 h exposure of cells to AuNPs, bearing PEG-amine only or a 50:50 ratio of alpha-galactose derivative and...
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From fluid mechanics backgrounds to modern field theory
PublikacjaOur presentation keeps a historical line of reasoning, since we start from old concepts of fluid mechanics and finish on concepts of modern field theory. We want to show that some facts from the nature phenomena, which have firstly been discovered on the ground of fluid mechanics, were next incorporated into physics and later become the important pattern for whole mathematical physics. Especially, well-known continuum models, which...
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Two- and three-dimensional elastic networks with rigid junctions: modeling within the theory of micropolar shells and solids
PublikacjaFor two- and three-dimensional elastic structures made of families of flexible elastic fibers undergoing finite deformations, we propose homogenized models within the micropolar elasticity. Here we restrict ourselves to networks with rigid connections between fibers. In other words, we assume that the fibers keep their orthogonality during deformation. Starting from a fiber as the basic structured element modeled by the Cosserat...
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Block Conjugate Gradient Method with Multilevel Preconditioning and GPU Acceleration for FEM Problems in Electromagnetics
PublikacjaIn this paper a GPU-accelerated block conjugate gradient solver with multilevel preconditioning is presented for solving large system of sparse equations with multiple right hand-sides (RHSs) which arise in the finite-element analysis of electromagnetic problems. We demonstrate that blocking reduces the time to solution significantly and allows for better utilization of the computing power of GPUs, especially when the system matrix...
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Weakly-Supervised Word-Level Pronunciation Error Detection in Non-Native English Speech
PublikacjaWe propose a weakly-supervised model for word-level mispronunciation detection in non-native (L2) English speech. To train this model, phonetically transcribed L2 speech is not required and we only need to mark mispronounced words. The lack of phonetic transcriptions for L2 speech means that the model has to learn only from a weak signal of word-level mispronunciations. Because of that and due to the limited amount of mispronounced...
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Analiza przestrzenna zgonów w Polsce w przekroju podregionów
PublikacjaW Polsce w 2012 r. statystycznie na 1 000 mieszkańców zmarło 10 osób, przy czym co najmniej 7 z powodu chorób układu krążenia i nowotworów. W porównaniu z krajami Europy Zachodniej wartości te świadczą o złej sytuacji zdrowotnej polskiego społeczeństwa. Można przypuszczać, że odpowiedzialnymi za wyższe wskaźniki śmiertelności w Polsce są czynniki ryzyka, takie jak stres spowodowany brakiem pracy, niepewność otrzymania wynagrodzenia,...
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Od złota do nanozłota w medycynie i farmacji.
PublikacjaZłoto to metal, który odegrał niebagatelną rolę w historii ludzkości oraz medycynie i farmacji. Od wieków był pożądanym metalem do wykonywania naczyń, czego przykładem jest słynny puchar Likurga. O właściwościach i zastosowaniach medycznych złota pisali lekarze Paracelsus, Antoine Lecoq i Frederic Hoffman, a także filozof Kartezjusz. Dopiero XX wiek przyniósł więcej zastosowań dla złota i jego związków, głównie z uwagi na rozwój...
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Clinical studies of detecting COVID-19 from exhaled breath with electronic nose
PublikacjaThe COVID‑19 pandemic has attracted numerous research studies because of its impact on society and the economy. The pandemic has led to progress in the development of diagnostic methods, utilizing the polymerase chain reaction (PCR) as the gold standard for coronavirus SARS‑CoV‑2 detection. Numerous tests can be used at home within 15 min or so but of with lower accuracy than PCR. There is still a need for point‑of‑care tests available...
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Analogi, jej analogi i koniugaty
PublikacjaAdenozyna jest endogennym nukleozydem purynowym odgrywającym ważną rolę w wielu procesach biochemicznych organizmu. Swoje działanie na wiele układów, takich jak sercowo-naczyniowy, moczowo-płciowy, immunologiczny, nerwowy czy oddechowy, wywiera poprzez wiązanie się z receptorami dla adenozyny: A1, A2A, A2B i A3. Adenozyna znalazła zastosowanie jako lek przeciwarytmiczny w napadowym częstoskurczu nadkomorowym, jednak z powodu jej...
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Bacterial Community Structures in Freshwater Polar Environments of Svalbard
PublikacjaTwo thirds of Svalbard archipelago islands in the High Arctic are permanently covered with glacial ice and snow. Polar bacterial communities in the southern part of Svalbard were characterized using an amplicon sequencing approach. A total of 52,928 pyrosequencing reads were analyzed in order to reveal bacterial community structures in stream and lake surface water samples from the Fuglebekken and Revvatnet...
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„Jeśli my zapomnimy, kto będzie pamiętał?". Dzieło sztuki jako manifestacja postpamięci
PublikacjaTekst jest próbą ujęcia relacji między postpamięcią (lub inaczej ujmując - „pamięcią zastępczą”) a sztuką, przy czym szczególny akcent położono na sztuki wizualne. Dokonano analizy dzieł artystów młodszego pokolenia, podejmujących temat pamięci o Szoa (między innymi Libera, Bałka, Żmijewski, do pewnego stopnia Betlejewski), traktując je jako formy manifestacji postpamięci. Wychodząc z założenia, że analiza zjawisk artystycznych...
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Wymiary klimatu pracy zespołowej
PublikacjaArtykuł prezentuje koncepcje klimatu pracy zespołowej jako determinanty zespołowej efektywności i innowacyjności. Zaprezentowano sześć modeli klimatu pracy zespołowej i przeanalizowano główne wymiary klimatu, opracowując na tej podstawie nowy, 5-wymiarowy model, który obejmuje: wsparcie oparte na zaufaniu, popieranie innowacji,odpowiedzialność, wizja i motywacja. Pokazano również kilka narzędzi do pomiaru klimatu pracy zespołowej.
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Identification of yellow luminescence centers in Be-doped GaN through pressure-dependent studies
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Electrochemistry from first-principles in the grand canonical ensemble
PublikacjaProgress in electrochemical technologies, such as automotive batteries, supercapacitors, and fuel cells, depends greatly on developing improved charged interfaces between electrodes and electrolytes. The rational development of such interfaces can benefit from the atomistic understanding of the materials involved by first-principles quantum mechanical simulations with Density Functional Theory (DFT). However, such simulations are...
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On the size of identifying codes in triangle-free graphs
PublikacjaIn an undirected graph G, a subset C⊆V(G) such that C is a dominating set of G, and each vertex in V(G) is dominated by a distinct subset of vertices from C, is called an identifying code of G. The concept of identifying codes was introduced by Karpovsky, Chakrabarty and Levitin in 1998. For a given identifiable graph G, let gammaID(G) be the minimum cardinality of an identifying code in G. In this paper, we show that for any connected...
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Empirical investigation on labour market interactions in an enlarged Europe
PublikacjaThis paper proposes an empirical assessment of economic interactions between the labour markets ofthe integrating EU over the period of time 1995-2005. Drawing on recently made available industrystatistics, we provide a sector level study (13 tradable sectors, including manufacturing and services),analysing the contemporary evolution of domestic and trade partners' employment levels. Given theintensification of trade relations...
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Path-based methods on categorical structures for conceptual representation of wikipedia articles
PublikacjaMachine learning algorithms applied to text categorization mostly employ the Bag of Words (BoW) representation to describe the content of the documents. This method has been successfully used in many applications, but it is known to have several limitations. One way of improving text representation is usage of Wikipedia as the lexical knowledge base – an approach that has already shown promising results in many research studies....
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In search of a new relationship between nature and society
PublikacjaWe live in an era of breakthrough- not only in the literal sense of the word, but the breakthrough of the century or the millennium. New discoveries and the crisis present in the economy, society, religion and ecology forces a review of all universally accepted theories. Nature, ecology and environment are the key words used in every area of human activity. It has led to the development of a new scientific field- the philosophy...
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Pyrolysis and Torrefaction—Thermal Treatment of Creosote-Impregnated Railroad Ties as a Method of Utilization
PublikacjaA fundamental issue of waste management and the rail transport industry is the problem of utilizing used railroad ties. Wooden railroad ties are treated with a preservative, usually creosote. Due to their high toxicity, railroad ties are considered hazardous waste and must be utilized under various directives. It is proposed to utilize the troublesome waste by using the pyrolysis and torrefaction process. The research proves that...
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Optimization of parallel implementation of UNRES package for coarse‐grained simulations to treat large proteins
PublikacjaWe report major algorithmic improvements of the UNRES package for physics-based coarse-grained simulations of proteins. These include (i) introduction of interaction lists to optimize computations, (ii) transforming the inertia matrix to a pentadiagonal form to reduce computing and memory requirements, (iii) removing explicit angles and dihedral angles from energy expressions and recoding the most time-consuming energy/force terms...
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The methodology of design of axial clearances compensation unit in hydraulic satellite displacement machine and their experimental verification
PublikacjaA new methodology of calculating the dimensions of the axial clearance compensation unit in the hydraulic satellite displacement machine is described in this paper. The methods of shaping the compensation unit were also proposed and described. These methods were used to calculate the geometrical dimensions of the compensation field in an innovative prototype of a satellite hydraulic motor. This motor is characterized by the fact...
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Methodology for Text Classification using Manually Created Corpora-based Sentiment Dictionary
PublikacjaThis paper presents the methodology of Textual Content Classification, which is based on a combination of algorithms: preliminary formation of a contextual framework for the texts in particular problem area; manual creation of the Hierarchical Sentiment Dictionary (HSD) on the basis of a topically-oriented Corpus; tonality texts recognition via using HSD for analysing the documents as a collection of topically completed fragments...
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Effective Permeability of Multi Air Gap Ferrite Core 3-Phase Medium Frequency Transformer in Isolated DC-DC Converters
PublikacjaThe magnetizing inductance of the medium frequency transformer (MFT) impacts the performance of the isolated dc-dc power converters. The ferrite material is considered for high power transformers but it requires an assembly of type “I” cores resulting in a multi air gap structure of the magnetic core. The authors claim that the multiple air gaps are randomly distributed and that the average air gap length is unpredictable at the...
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Broadening the scope of measurement and analysis of vibrations of an organ pipe employing intensity probe, simulations, and highspeed camera
PublikacjaThis paper shows an integrated approach to measure, analyze, and model phenomena occurring in an organ pipe driven by pressurized air. The aim of this paper is two-fold, i.e., to measure the pressure signal and the intensity field around the mouth by means of an intensity probe and to visualize and observe the motion of the air jet, which represents the excitation mechanism of the system. This is realized through two techniques,...
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Zastosowanie techniki dozymetrii pasywnej do pomiaru wielkości strumienia emisji różnego typu składników z materiałów sezonowanych w miniaturowych komorach emisyjnych
PublikacjaWyniki badań prowadzonych w różnych ośrodkach wskazują jednoznacznie, że w wielu przypadkach jakość powietrza w pomieszczeniach zamkniętych jest znacznie gorsza od jakości powietrza atmosferycznego (zewnętrznego). Niebezpieczne związki chemiczne występujące w powietrzu wewnętrznym mogą negatywnie wpływać na funkcjonowanie ludzkiego organizmu i być przyczyną wielu chorób układu oddechowego i krwionośnego. Obecność szkodliwych związków...
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Trauma relacyjna
PublikacjaCelem artykułu jest krótkie przedstawienie aktualnej wiedzy na temat definicji traumy relacyjnej, miejsca w klasyfikacjach, rozpowszechnienia, konsekwencji oraz stosowanych metod terapeutycznych. Raporty z wielu krajów informują, iż w relacji z dorosłymi, zwykle rodzicami, od których dziecko jest zależne przez wiele lat, może dochodzić do różnych form krzywdzenia związanych nie tylko z przemocą, ale także z zaniedbaniem w sferze...
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Broadband communication solutions for maritime ITSs: Wider and faster deployment of new e-navigation services
Publikacjan its initial part, the paper presents an overview of popular technologies and systems currently developed or employed in maritime communication. These solutions are used to provide both ship-to-ship and ship-to-shore communication for the purpose of supporting specific services, often dedicated to maritime safety and e-navigation. Utility of such communication systems have been thoroughly verified over the years and their strengths...
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Dyskalkulia – „szansa" czy problem przyszłorocznych maturzystów
PublikacjaCoraz częściej mówi się o specyficznych trudnościach w uczeniu się czytania (dysleksja), poprawnej pisowni (dysortografia) i dbaniu o właściwy poziom graficzny pisma (dysgrafia). Określenie specyficzne wskazuje na wąski zakres trudności w uczeniu się i ich szczególny charakter. Według prowadzonych badań ocenia się, że specyficzne trudności w nauce dotyczą 10–15% populacji wszystkich uczniów (w międzynarodowej klasyfikacji chorób...
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Antyoksydacyjne i przeciwdrobnoustrojowe właściwości bioaktywnych fitozwiązków żurawiny
PublikacjaW racjonalnym żywieniu człowieka podkreśla się rolę owoców i warzyw, będących źródłem tzw. bioaktywnych fitozwiązków. Wśród owoców szczególną uwagę zwraca żurawina ze względu na wiele udokumentowanych właściwości prozdrowotnych. Owoc ten wyróżnia duża zawartość związków fenolowych o charakterze przeciwutleniaczy, które wspierają naturalny antyoksydacyjny system obronny organizmu przed uszkodzeniami wywołanymi stresem oksydacyjnym...
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Thermal cooling process by nanofluid flowing near stagnating point of expanding surface under induced magnetism force: A computational case study
PublikacjaThis paper is dedicated to the exam of entropy age and research of the effect of mixing nanosolid additives over an extending sheet. In this review, Newtonian nanofluid version turned into researched at the actuated appealing field, heat radiation and variable heat conductivity results. With becoming modifications, the proven PDEs are moved into popular differential situations and paintings mathematically making use of a specific...
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The possibility of application of the potentiometric sensor with all-solid-state electrodes containing lipid-polymer membranes for classification of tested black leaf teas in terms of their quality
PublikacjaPotentiometric sensor with all-solid-state electrodes containing lipid-polymer membranes for a set of black leaf teas coming from four countries (China, India, Sri Lanka and Kenia) classification was applied. The tested tea samples were reassigned to quality classes marked with numbers I–V according to the information available. The sensor results of tea samples are presented in the form of radar charts. It was observed that, in...
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Non-ergodic fragmentation upon collision-induced activation of cysteine–water cluster cations
PublikacjaCysteine–water cluster cations Cys(H2O)3,6 + and Cys(H2O)3,6H+ are assembled in He droplets and probed by tandem mass spectrometry with collision-induced activation. Benchmark experimental data for this biologically important system are complemented with theory to elucidate the details of the collisioninduced activation process. Experimental energy thresholds for successive release of water are compared to water dissociation energies...
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Mathematical Modeling of Ice Thrusting on the Shore of the Vistula Lagoon (Baltic Sea) and the Proposed Artificial Island
PublikacjaCoastal lagoons are inland and shallow water bodies, separated from the ocean by a barrier. In cold regions, ice phenomena in shallow water coastal lagoons occur every winter season. Ice is predominantly formed on the surface due to density stratification and surface cooling. The ice dynamics in such areas are dominantly affected by winds. Water dynamics also cause ice movement, but due to the large areal scale of lagoons, the...
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Immunophenotyping and transcriptional profiling of in vitro cultured human adipose tissue derived stem cells
PublikacjaAdipose-derived stem cells (ASCs) have become an important research model in regenerative medicine. However, there are controversies regarding the impact of prolonged cell culture on the ASCs phenotype and their differentiation potential. Hence, we studied 10 clinical ASCs replicates from plastic and oncological surgery patients, in six-passage FBS supplemented cultures. We quantified basic mesenchymal cell surface marker transcripts...
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The impact of freeze-thaw processes on a cliff recession rate in the face of temperate zone climate change
PublikacjaFreeze-thaw action is a common type of geomorphological processes eroding cliff faces in the temperate climate zone. In our previous study, we assessed the geomorphological effects of freeze-thaw fluctuations occurring within the cliff of Jeziorsko Reservoir (central Poland). Based on those findings, we have now determined the number of freeze-thaw cycles to assess their historical impact on the studied cliff. We have also traced...
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3D Object Shape Reconstruction from Underwater Multibeam Data and Over Ground Lidar Scanning
PublikacjaThe technologies of sonar and laser scanning are an efficient and widely used source of spatial information with regards to underwater and over ground environment respectively. The measurement data are usually available in the form of groups of separate points located irregularly in three-dimensional space, known as point clouds. This data model has known disadvantages, therefore in many applications a different form of representation,...
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Seven Different Lighting Conditions in Photogrammetric Studies of a 3D Urban Mock-Up
PublikacjaOne of the most important elements during photogrammetric studies is the appropriate lighting of the object or area under investigation. Nevertheless, the concept of “adequate lighting” is relative. Therefore, we have attempted, based on experimental proof of concept (technology readiness level—TRL3), to verify the impact of various types of lighting emitted by LED light sources for scene illumination and their direct influence...
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Determining the Seasonal Variability of the Territorial Sea Baseline in Poland (2018–2020) Using Integrated USV/GNSS/SBES Measurements
PublikacjaThe Territorial Sea Baseline (TSB) allows coastal states to define the maritime boundaries, such as: contiguous zone, continental shelf, exclusive economic zone and territorial sea. Their delimitations determine what rights (jurisdiction and sovereignty) a given coastal state is entitled to. For many years, the problem of delimiting baseline was considered in two aspects: legal (lack of clear-cut regulations and different interpretations)...
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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublikacjaWe present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...
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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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EXAMINING INFLUENCE OF VIDEO FRAMERATE AND AUDIO/VIDEO SYNCHRONIZATION ON AUDIO-VISUAL SPEECH RECOGNITION ACCURACY
PublikacjaThe problem of video framerate and audio/video synchronization in audio-visual speech recogni-tion is considered. The visual features are added to the acoustic parameters in order to improve the accuracy of speech recognition in noisy conditions. The Mel-Frequency Cepstral Coefficients are used on the acoustic side whereas Active Appearance Model features are extracted from the image. The feature fusion approach is employed. The...
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KernelHive: a new workflow-based framework for multilevel high performance computing using clusters and workstations with CPUs and GPUs
PublikacjaThe paper presents a new open-source framework called KernelHive for multilevel parallelization of computations among various clusters, cluster nodes, and finally, among both CPUs and GPUs for a particular application. An application is modeled as an acyclic directed graph with a possibility to run nodes in parallel and automatic expansion of nodes (called node unrolling) depending on the number of computation units available....
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EXAMINING INFLUENCE OF VIDEO FRAMERATE AND AUDIO/VIDEO SYNCHRONIZATION ON AUDIO-VISUAL SPEECH RECOGNITION ACCURACY
PublikacjaThe problem of video framerate and audio/video synchronization in audio-visual speech recognition is considered. The visual features are added to the acoustic parameters in order to improve the accuracy of speech recognition in noisy conditions. The Mel-Frequency Cepstral Coefficients are used on the acoustic side whereas Active Appearance Model features are extracted from the image. The feature fusion approach is employed. The...
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An Attempt to Develop a Model Selection Algorithm of Computer Simulation during the Design Process of Mechanical Response of Any Mechanical Body
PublikacjaIn the literature, there are algorithms associated with the design of simulations of technological processes, in which the material model has always been defined previously. However, in none of the studies of computer simulation modelling of technological processes known to the authors of this article, is there a detailed description of how the algorithm, or the selection of plastic model used, is subject to this process. This...
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GIS three-dimensional Modelling with geo-informatics techniques
PublikacjaThe integration issue of virtual models and geo-referenced database have a very broad spectrum of potential applications. Before the integration issue was on the cusp, it was quite problematic to combine three-dimensional models with the geo-referenced database. An integrated database contains a variety of data including such as object orientated data model and raster data. Within this paper, authors present an integration process...