Search results for: electronic structure
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublicationWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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Effects of Ca2+, Mg2+, Na+, and K+ substitutions on the microstructure and electrical properties of GdCoO3 ceramics
PublicationGdCoO3-δ, Gd0.975Na0.025CoO3-δ, Gd0.98K0.02CoO3-δ, Gd0.98Ca0.02CoO3-δ, and GdCo0.99Mg0.01O3-δ ceramics were prepared via a solid-state reaction route. Among the dopants studied, substitution with Ca2+ slightly enhanced the densfication of GdCoO3 ceramics. All the lattice parameters of the doped ceramics were larger than those of pure GdCoO3-δ ceramic (a = 5.223 Å, b = 5.389 Å and c = 7.451 Å), and their cell volumes increased by...
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Service and Path Discovery Extensions for Self-forming IEEE 802.11s Wireless Mesh Systems
PublicationWith the rapid growth of the quantity and capabilities of end-user electronic devices, both stationary and mobile, they are employed in increasing number of applications. In this situation, wireless network technologies begin to play a crucial role as networks access technologies, as cable-based solutions tend to be of limited utility in case of easily portable or mobile devices. Resulting development of wireless technologies reached...
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Joanna Raczek dr inż.
PeopleEmployment 2003 -- 2019: Faculty of Applied Physics and Mathematics, Gdańsk University of Technology. 2019 - present: Faculty of Electronic, Informatics and Telecominications, Gdańsk University of Technology. Education May 2007: Doctor of Philosophy in Mathematics, University of Gdańsk. Doctoral dissertation: "Paired domination and doubly domination in graphs". Supervisor: dr hab. Jerzy Topp. 2000 -- 2004 Bachelor of Science...
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High Performance Control of AC Drives with Matlab/ Simulink
PublicationExplore this indispensable update to a popular graduate text on electric drive techniques and the latest converters used in industry. The Second Edition of High Performance Control of AC Drives with Matlab®/Simulink delivers an updated and thorough overview of topics central to the understanding of AC motor drive systems. The book includes new material on medium voltage drives, covering state-of-the-art technologies and challenges...
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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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The effect of boron concentration on the electrical, morphological and optical properties of boron-doped nanocrystalline diamond sheets: Tuning the diamond-on-graphene vertical junction
PublicationIn this paper, the effect of boron doping on the electrical, morphological and structural properties of free-standing nanocrystalline diamond sheets (thickness ~ 1 μm) was investigated. For this purpose, we used diamond films delaminated from a mirror-polished tantalum substrate following a microwave plasma-assisted chemical vapor deposition process, each grown with a different [B]/[C] ratio (up to 20,000 ppm) in the gas phase....
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Correlation between the Reactivity and Spectroscopic Properties of N-Substituted Secondary Thioamides. New Intramolecular N• •H+• •N Binding Approach and Proton Complexes Based on Thioamide Ligation
PublicationFrom a comparison of chem. shifts and wavenumbers of several secondary thioamides and amides having monocationic substituents attached to thiocarbamoyl or carbamoyl groups by a polymethylene chain, new intramol. unconventional N···H+···N H bonding effects were discovered. It is argued that the CH2-N rotation is hindered and two +H···NHMe nonequiv. protons occur in a proton spectrum of hydrochloride RCH2C(S)NH(CH2)3NHMe-HCl...
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Is Digitalization Improving Governance Quality? Correlating Analog and Digital Benchmarks
PublicationThe digitalization of public governance and the resulting concept of electronic governance is a characteristic feature of contemporary information society. Both can be defined as the process and outcome of digital transformation: transformation of the “analog” version of governance into “digital” governance. Measuring both versions of governance against typical performance measures of efficiency, effectiveness, equity, openness...
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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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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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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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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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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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A Comprehensive Survey on Antennas On-Chip Based on Metamaterial, Metasurface, and Substrate Integrated Waveguide Principles for Millimeter-Waves and Terahertz Integrated Circuits and Systems
PublicationAntennas on-chip are a particular type of radiating elements valued for their small footprint. They are most commonly integrated in circuit boards to electromagnetically interface free space, which is necessary for wireless communications. Antennas on-chip radiate and receive electromagnetic (EM) energy as any conventional antennas, but what distinguishes them is their miniaturized size. This means they can be integrated inside...
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The power of personal brand authenticity and identification: top celebrity players’ contribution to loyalty toward football
PublicationPurpose: In the current era of fake news, illusions, manipulations, and other artificial attributes of virtuality and reality, authenticity is a virtue that people highly appreciate. This study examines the influence of the personal brand authenticity of top football players on loyalty to the football discipline in general, via the mediation of personal brand identification. Design: Based on data collected from a convenience sample...
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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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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...