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Search results for: NON-LOCAL STRAIN GRADIENT THEORY
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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublicationWe present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been imple- mented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ...
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Synthesis of Cyano-Benzylidene Xanthene Synthons Using a Diprotic Brønsted Acid Catalyst, and Their Application as Efficient Inhibitors of Aluminum Corrosion in Alkaline Solutions
PublicationNovel cyano-benzylidene xanthene derivatives were synthesized using one-pot and condensation reactions. A diprotic Brønsted acid (i.e., oxalic acid) was used as an effective catalyst for the promotion of the synthesis process of the new starting xanthene–aldehyde compound. Different xanthene concentrations (ca. 0.1–2.0 mM) were applied as corrosion inhibitors to control the alkaline uniform corrosion of aluminum. Measurements were...
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Singlet oxygen in the removal of organic pollutants: An updated review on the degradation pathways based on mass spectrometry and DFT calculations
PublicationThe degradation of pollutants by a non-radical pathway involving singlet oxygen (1O2) is highly relevant in advanced oxidation processes. Photosensitizers, modified photocatalysts, and activated persulfates can generate highly selective 1O2 in the medium. The selective reaction of 1O2 with organic pollutants results in the evolution of different intermediate products. While these products can be identified using mass spectrometry...
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Networkig activities of general judiciary - from theory to practice
PublicationOver the last three decades, networks - as a field of research - have acquired a significant place among management sciences. Unfortunately, in the judiciary they have become a subject of more careful analyses only recently, which resulted in a large discrepancy of knowledge - both in theory and in its practical adaptation for the needs of the courts. In order to fill this cognitive gap, an attempt was made to identify levels of...
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CONSUMERS’ APPROACH TO THE CREDIBILITY OF THE INFLATION FORECASTS PUBLISHED BY CENTRAL BANKS: A NEW METHODOLOGICAL SOLUTION
PublicationModern monetary policy focuses on credibility and shaping inflation expectations. In keeping with the concept of inflation forecast targeting, the inflation forecasts published by central banks play a crucial role in the instrument rate decision-making process and may be treated as a specific intermediate target. This study proposes an inflation forecast credibility index, the scope of which is narrowed to non-specialists’ approach...
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A Qualitative Study on Non-functional Requirements in Agile Software Development
PublicationWidespread use of agile software development (ASD) methods can be observed nowadays. Non-functional requirements (NFRs) are often reported to be a problematic issue for agile projects, since ASD methods tend to neglect NFRs while focusing on incremental delivery of functional features. Despite that, only very few studies have explored the requirements engineering practices used in ASD and dedicated particularly to NFRs. Objective:...
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Review of Selected Methods for Prediction of Added Resistance in Following Waves
PublicationThe added resistance in waves is a mean value of non-linear, second order reaction of a ship to incoming waves. In the beginning of the 20th century, the experimental methods for investigation of ship hydrodynamics at model scale were developed. They allowed the evaluation of added resistance by measurements in irregular waves (directly) or by measurements in regular waves (in-direct method). The main goal was to find more precise...
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White light thermoplasmonic activated gold nanorod arrays enable the photo-thermal disinfection of medical tools from bacterial contamination
PublicationThe outspread of bacterial pathogens causing severe infections and spreading rapidly, especially among hospitalized patients, is worrying and represents a global public health issue. Current disinfection techniques are becoming insufficient to counteract the spread of these pathogens because they carry multiple antibiotic-resistance genes. For this reason, a constant need exists for new technological solutions that rely on physical...
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Effect of pulse laser treatment at different process variables on mechanical behavior of carbon nanotubes electrophoretically deposited on titanium alloy
PublicationPurpose: Titanium and its alloys are widely used as biomaterials for long-term implants, but they are usually surface-modified due to their weak bioactivity and wear resistance. Laser processing was used to modify the surface layer, and elemental carbon was a component of the deposited coatings. This research aims to use a combination of both methods based on preliminary electrophoretic deposition of multi-wall carbon nanotubes...
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A fast time-frequency multi-window analysis using a tuning directional kernel
PublicationIn this paper, a novel approach for time-frequency analysis and detection, based on the chirplet transform and dedicated to non-stationary as well as multi-component signals, is presented. Its main purpose is the estimation of spectral energy, instantaneous frequency (IF), spectral delay (SD), and chirp rate (CR) with a high time-frequency resolution (separation ability) achieved by adaptive fitting of the transform kernel. We...
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Impact of a newly-formed periglacial environment and other factors on fresh water chemistry at the western shore of Admiralty Bay in the summer of 2016 (King George Island, Maritime Antarctica)
PublicationThis study provides a comprehensive analysis of the inorganic chemistry of flowing water at the western shore of Admiralty Bay. In the water samples, ions, and major and trace metals (and B)were detected and quantified. Additionally, the parameters of pH, specific electrolytic conductivity (SEC25) and total organic carbon (TOC) were determined. Moreover, multivariate data set was created and Principal Component Analysis (PCA) was...
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A screening of select toxic and essential elements and persistent organic pollutants in the fur of Svalbard reindeer
PublicationReindeers play an important role in the polar ecosystem, being long-lived sole vegetarians feeding on local vegetation. They can be used as a valuable bioindicator, helping us to understand contaminants’ impact on the polar terrestrial ecosystem. Still, scarce data exist from research in which polar herbivores (especially those from the European parts of the Arctic) were a major study subject for trace elements and persistent organic...
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On time-dependent nonlinear dynamic response of micro-elastic solids
PublicationA new approach to the mechanical response of micro-mechanic problems is presented using the modified couple stress theory. This model captured micro-turns due to micro-particles' rotations which could be essential for microstructural materials and/or at small scales. In a micro media based on the small rotations, sub-particles can also turn except the whole domain rotation. However, this framework is competent for a static medium....
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Human poverty - measuring relative deprivation from basic achievements: a comparative study for 144 countries over the period 1990-2010
PublicationPoverty – differently defined and measured – still remains one the crucial parts of the world development debate. It`s broadly perceived as multidimensional phenomenon which deprives people from basic capabilities and freedoms, limits their opportunity to educate and fully participate in the labor market contributing to overall country`s socioeconomic performance. Referring to seminal works of Sen and many others(see e.g. Morris...
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The ONETEP linear-scaling density functional theory program
PublicationWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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Annual signals observed in regional GPS networks
PublicationAbstract: This paper describes analyses concerning annual signals in GPS-derived coordinates. The data was processed in the Military University of Technology Local Analysis Centre with Bernese 5.0 software. We used observations from 129 permanent GPS stations which belong to the Polish Active Geodetic Network (ASG-EUPOS), for the period of GPS weeks 1465-1729, corresponding to about 5 years. The annual signals have been estimated...
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Determination of nine high-intensity sweeteners in various foods by high-performance liquid chromatography with mass spectrometric detection
PublicationAn analytical procedure involving solid-phase extraction (SPE) and high-performance liquid chromatography-mass spectrometry has been developed for the determination of nine high-intensity sweeteners authorised in the EU; acesulfame-K (ACS-K), aspartame (ASP), alitame (ALI), cyclamate (CYC), dulcin (DUL), neohesperidin dihydrochalcone (NHDC), neotame (NEO), saccharin (SAC) and sucralose (SCL) in a variety of food samples (i.e. beverages,...
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Understanding the Ukrainian Migrants Challenges in the EU: A Topic Modeling Approach
PublicationConfronted with the aggression against Ukraine in 2022, Europe faces one of the most important humanitarian challenges - the migration of war refugees from Ukraine, most of them women with children and the elderly. Both international institutions such as the European Union and the United Nations, but also national governments and, above all, local governments, which are the main providers of services and resources for refugees,...
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Destruction of shell structures under the dynamic load on the human skull trauma basis
PublicationThe main aim of this work is to investigate patterns of potential orbital bone fractures due to mechanical injuries. The solution of the main problem is followed by analysis of several testing examples having straight correlation with civil engineering structures, in which materials of wide range of stiffness are applied. To solve the main problem, the three-dimensional finite element method (FEM) model of the orbital region has...
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Exploring the role of brand experience in driving consumer emotions and engagement with sports brands in Australia
PublicationPurpose: This paper aims to fill the theoretical gap in understanding and practical implementation by examining how sports brands in Australia use brand experience to link emotional response and brand engagement. Design/methodology/approach: The study fits into the positivist paradigm. The starting point is the stimulus-organism-response theory. A quantitative method, which is an online survey, was used to collect data. Responses...
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Molecular identification and genotyping of Staphylococci: genus, species, strains, colnes, lineages, and interspecies exchanges
PublicationStaphylococci are increasingly recognized as etiological agents of many opportunistic human and animal infections, emphasizing the need for a rapid and accurate identification, even to a genotypical level of these bacteria. In the recent years, there has been a significant progress in typing and phylogenetic study of Staphylococcus species. Here, we describe molecular methods used in taxonomy as well as staphylococci characterization....
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Monolithic vs. Microservice Architecture: A Performance and Scalability Evaluation
PublicationContext. Since its proclamation in 2012, microservices-based architecture has gained widespread popularity due to its advantages, such as improved availability, fault tolerance, and horizontal scalability, as well as greater software development agility. Motivation. Yet, refactoring a monolith to microservices by smaller businesses and expecting that the migration will bring benefits similar to those reported by top global companies,...
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Essential oils as potential anti-staphylococcal agents
PublicationAntibiotic therapy of staphylococcal mastitis is characterized by significantly lower cure rates compared to infections caused by other microorganisms. Thus, it is necessary to search for new, alternative, non-antibiotic agents that are effective in the eradication of these bacteria. The aim of our research was to investigate the antimicrobial, especially anti-staphylococcal potential of a large collection (n=36) of essential oils...
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Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives
PublicationOther than efficacy of interaction with the molecular target, metabolic stability is the primary factor responsible for the failure or success of a compound in the drug development pipeline. The ideal drug candidate should be stable enough to reach its therapeutic site of action. Despite many recent excellent achievements in the field of computational methods supporting drug metabolism studies, a well-recognized procedure to model...
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The role of isolated farmsteads in the open landscape protection on the example of Kashubia
PublicationAs a result of the social and economic transformation of rural areas, open landscapes are disappearing. Former farmsteads are being devastated or beginning to lose their landscape context due to the spread of residential building development. At the same time, in many places, the farmstead form is clearly legible and remains an element with which the view is structured and enriched. The article was aimed at drawing attention to...
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The Russian Federation in European Union Programmes
PublicationSince the early 1990s, the European Union has been supporting socio-economic transformations in the former Soviet Union states, including the Russian Federation. Initially, this assistance was provided in the framework of the TACIS Programme, offering long-term, non-repayable aid. In 1991–2006 Russia received EUR 2.7bn for the restructuring of the state enterprise sector, establishment of private companies, state administration...
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Sequence variants of p21 gene of the MRL/MpJ mouse: a possible association with the deficit of p21 protein and regenerative phenotype.
PublicationThe MRL/MpJ mouse is known for its enhanced regeneration abilities that manifested themselves by scarless ear-hole wound closure. The deficit of p21 found in the MRL is associated with the regenerative capacity as the p21 gene knockout in a mouse strain unrelated to the MRL mouse results in an ear-hole closure effect, similar to that observed in the MRL mouse. Cdkn1a gene encodes p21 protein, a cyclin-dependent kinase inhibitor,...
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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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Neoclassical Navier–Stokes Equations Considering the Gyftopoulos–Beretta Exposition of Thermodynamics
PublicationThe seminal Navier-Stokes equations were stated even before the creation of the foundations of thermodynamics and its first and second laws. There is a widespread opinion in the literature on thermodynamic cycles that the Navier-Stokes equations cannot be taken as a thermodynamically correct model of a local "working fluid", which would be able to describe the conversion of "heating" into "working" (Carnot's type cycles) and vice...
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TIME- AND FREQUENCY-DOMAIN QUASI-2D SMALL-SIGNAL MOSFET MODELS
PublicationA novel approach to small-signal MOSFET modeling is presented in this book. As a result, time- and frequency-domain physics-based quasi-2D NQS four-terminal small-signal MOSFET models are proposed. The time-domain model provides the background to a novel DIBL-included quasi‑2D NQS four-terminal frequency-domain small-signal MOSFET model. Parameters and electrical quantities of the frequency-domain model are described by explicit...
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Urban and Road Engineering - Smolnicki
e-Learning CoursesLectures about "Urban and Road Engineering", dedicated to sixth semester of the English-speaking group, will be conducted in a way that activates students. Lectures on Road Engineering cover a wide range of important issues related to the subject, starting from a discussion of the historical circumstances of the creation, development and domination of the contemporary conventional model, through identifying new approaches and...
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A set of data constituting the basis for the publication entitled "Mitochondria dysfunction is one of the causes of diclofenac toxicity in the green alga Chlamydomonas reinhardtii"
Open Research DataNon-steroidal anti-inflammatory drugs (NSAIDs), such as diclofenac (DCF), form a significant group of environmental contaminants. When the toxic effects of DCF on plants are analyzed, authors often focus on photosynthesis, whilemitochondrial respiration is usually overlooked. Therefore, an in vivo investigation of plant mitochondria functioning under...
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Klaudia Skelnik dr
Peopledr Klaudia Skelnik Prodziekan Wydziału Prawa i Administracji Wyższa Szkoła Bankowa w Gdańsku, doktor nauk społecznych w dyscyplinie nauki o bezpieczeństwie, absolwent studiów MBA zarządzanie bezpieczeństwem, mgr politologii w specjalizacji ustrojowo-samorządowej, posiadająca podyplomowe wykształcenie wyższe w zakresie prawa Unii Europejskiej, Edukacji dla bezpieczeństwa, Bezpieczeństwa i Higiena Pracy oraz szereg kursów i szkoleń...
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Architektura a dekonstrukcja. Przypadek Petera Eisenmana i Bernarda Tschumiego
PublicationArchitecture and Deconstruction Case of Peter Eisenman and Bernard Tschumi Introduction Towards deconstruction in architecture Intensive relations between philosophical deconstruction and architecture, which were present in the late 1980s and early 1990s, belong to the past and therefore may be described from a greater than...