Search results for: electronic structure
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Voice command recognition using hybrid genetic algorithm
PublicationAbstract: Speech recognition is a process of converting the acoustic signal into a set of words, whereas voice command recognition consists in the correct identification of voice commands, usually single words. Voice command recognition systems are widely used in the military, control systems, electronic devices, such as cellular phones, or by people with disabilities (e.g., for controlling a wheelchair or operating a computer...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublicationThe 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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Knowledge Safety – Insights from the SME Sector
PublicationPurpose: 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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Chapter 11 – Application of Chemical Sensors and Sensor Matrixes to Air Quality Evaluation
PublicationIndoor and outdoor air quality is one of the key factors influencing human health. However, air quality evaluation is not easy task. Air is a complex system, which is subjected to changes even within short period of time. Progress in analytical methods and analytical tools provides increasingly more reliable information on the condition and quality of indoor and outdoor air. This progress, however, generates an increase in the...
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Knowledge Safety in Small and Medium Sized Service Companies:Case Study Analysis
PublicationPurpose: 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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Methodology for Processing of 3D Multibeam Sonar Big Data for Comparative Navigation
PublicationAutonomous 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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Catheter-induced coronary artery and aortic dissections. A study of the mechanisms, risk factors, and propagation causes
PublicationBackground: 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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Li nucleation on the graphite anode under potential control in Li-ion batteries
PublicationApplication 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
PublicationFlow 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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Interactions of PDA tetramers with the Au surfaces
Open Research DataThis dataset contains electrostatic difference potential (EDP) maps, density of states (DOS) spectra, and adsorption geometries of cyclic tetramers on the Au surface. The real polydopamine was modelled either as the cyclic tetramers in the oxidised (indolequinone, IQ) and reduced (dihydroxyindole, DHI) chemistries with all units being the same - either...
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Interaction of PDA monomers with Au
Open Research DataThis dataset contains supplementary information in the form of Electrostatic difference potential (EDP) map, density of states (DOS) spectra, and adsorption geometries of polydopamine PDA monomers on the Au surface. PDA was modelled either as the oxidised (indolequinone, IQ) and reduced (dihydroxyindole, DHI) chemistries.
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Radar with rotary head
PublicationNowadays usage of radars is no longer reserved only for the military purpose. It finds many applications in various areas of science and industry. It may be used in order to obtain extended information about the state of critical infrastructure, like shipyards or petrochemical plants. Furthermore, it may be applied in vision denied environments. The aim of this project...
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Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
PublicationWe extend our linear-scaling approach for the calculation of Hartree–Fock exchange energy using localized in situ optimized orbitals [Dziedzic et al., J. Chem. Phys. 139, 214103 (2013)] to leverage massive parallelism. Our approach has been implemented in the ONETEP (Order-N Electronic Total Energy Package) density functional theory framework, which employs a basis of non-orthogonal generalized Wannier functions (NGWFs) to achieve...
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Phase Change Thermal Energy Storage – The Experience of the Materials Preparation for the Specific Applications.
PublicationThermal energy storage and temperature stabilization is very important in many engineering applications. There are three kinds of thermal energy storage: sensible heat storage, latent heat storage and reversible chemical reaction heat storage. Phase change materials (PCM) absorb, store and release large amounts of energy in the form of latent heat, at constant temperature, called the transition temperature. The amount of heat...
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Youth Civic Participation in the South Baltic Region. Example of Lithuania, Poland and Sweden
PublicationThe aim of this study was to show youth civic participation as a social inclusion element in the Southern Baltic region in need of reinforcement, based on the examples of selected municipalities from Lithuania, Poland and Sweden. The authors focused on the diagnosis of key elements of youth civic engagement at local and cross-border level, taking into account the context of national youth policies and the European Union policy....
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Is data management a new “digitisation”? A change of the role of librarians in the context of changing academic libraries’ tasks
PublicationAcademic libraries’ tasks have been evolving over the years. The changes have been stimulated by appearing of electronic resources, automated library systems, digital libraries and Open Access (OA) repositories. Librarians’ tasks and responsibilities in the academic environment have been evolving in accordance with new tasks they were expected to assume. A few years ago there was a discussion during which an attempt was made to...
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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublicationThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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Structure and paramagnetism in weakly correlated Y8Co5
PublicationWe report the basic physical properties of monoclinic Y8Co5 determined by means of magnetic susceptibility, electrical resistivity, and specific heat measurements. The crystal structure of Y8Co5 is monoclinic (P21/c) with lattice parameters a = 7.0582(6) Å, b = 7.2894(6) Å, c = 24.2234(19) Å, and β = 102.112(6)° as refined by using synchrotron powder x-ray diffraction data. The compound shows temperature independent paramagnetism...
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Embedded device for indoor positioning of mobile terminals in ISM 2.4 GHz frequency band integrated with ESPAR antenna
PublicationIn the era of multifunctional mobile phones, wireless positioning is one of the most important branches of telecommunications development. This functionality is possible thanks to global positioning systems such as GPS, whose services are available to every average user. Global systems, however, suffer from their low accuracy in confined environments such as forests and building interiors. A popular...
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Surface Roughness Evaluation in Thin EN AW-6086-T6 Alloy Plates after Face Milling Process with Different Strategies
PublicationLightweight alloys made from aluminium are used to manufacture cars, trains and planes. The main parts most often manufactured from thin sheets requiring the use of milling in the manufacturing process are front panels for control systems, housing parts for electrical and electronic components. As a result of the final phase of the manufacturing process, cold rolling, residual stresses remain in the surface layers, which can influence...
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New Applications of Multimodal Human-Computer Interfaces
PublicationMultimodal computer interfaces and examples of their applications to education software and for the disabled people are presented. The proposed interfaces include the interactive electronic whiteboard based on video image analysis, application for controlling computers with gestures and the audio interface for speech stretching for hearing impaired and stuttering people. Application of the eye-gaze tracking system to awareness...
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Elementy analizy RAMS i cyklu życia napędów nowej generacji w układzie e-transformatora realizowanych w technologii SiC do elektrycznych zespołów trakcyjnych
PublicationTransport kolejowy podlega ciągłej presji, aby zwiększać dostępność połączeń i obniżać koszty przejazdów. Konstruktorzy pociągów i przewoźnicy, w odpowiedzi na stawiane oczekiwania, starają się wdrażać pojawiające się na rynku nowe innowacyjne rozwiązania. Europejski program Shift2Rail stawia ambitne cele w stosunku do kluczowych wskaźników wydajności (z ang. KPI - Key Performance Indicators) systemu kolejowego obejmującego infrastrukturę,...
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Cobalt(II) tri-tert-butoxysialanethiolates.Synthesis, properties, crystal and molecular structures of [Co{SSi(OtBu)3}2(L)] and[Co{SSi(OtBu)3}2(L)2] type complexes with monodentate nitrogen ligands.
PublicationThe title heteroleptic neutral cobalt(II) tri-tert-butoxysilanethiolate complexes with monodentate nitrogen bases (L) as additional ligands have been prepared by the reactions of [Co{μ-SSi(OtBu)3}{SSi(OtBu)3}(NH3)]2 (1) with respective bases. For pyridine both types have been prepared...
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A system for Direction-Of-Arrival estimation in ISM 2.4 GHz frequency band based on ESPAR antenna and SDR technology
PublicationDetermination of the direction of the signal arrival (DOA) finds many applications in various areas of science and industry. Knowledge of DOA is used, among others to determine the position of a satellite with a low Earth orbit (LEO), localization of people and things as well as in research of wireless communication systems, for instance the determination of the number of...
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Adiabatic potential energy curves of the 3, 4 and 5^1Σ^+ excited states of LiCs molecule
Open Research DataAdiabatic potential energy curves of the 3, 4, and 5^1Σ^+ excited states have been calculated for the LiCs molecule. The results of three excited states of the symmetry Σ^+ have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons with atomic...
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Quantum-classical calculations of the nanomechanical properties of metals
PublicationTradycyjnie symulacje komputerowe układów w skali atomowej prowadzone są przy użyciu klasycznej metody dynamiki molekularnej (MD) bądź kwantowych metod ab initio. Główną wadą ujęcia klasycznego jest jego empiryczna natura, a co za tym idzie - niewielka przenośność, jego prostota natomiast pozwala na przeprowadzanie symulacji układów zawierających miliony atomów. W wyniku zastosowania metod kwantowych otrzymuje się bardziej wiarygodne...