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Search results for: GAUSSIAN FUNCTIONALS
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Pinus Species as Prospective Reserves of Bioactive Compounds with Potential Use in Functional Food—Current State of Knowledge
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Density functional LCAO calculations of vibrational modes and phonon density of states in the strained single-layer phosphorene
PublicationThe paper presents an investigation of phosphorene under axial strain on the phonon density of states and vibrational modes. The studies were performed by means of density functional theory (DFT) within the linear combination of atomic orbitals (LCAO). The strained models were constructed using optimised supercell techniques. The vibrational mode spectra were estimated for strains applied for both the zigzag and armchair directions...
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A Systematic Literature Review on Implementing Non-functional Requirements in Agile Software Development: Issues and Facilitating Practices
PublicationAgile Software Development methods have become a widespread approach used by the software industry. Non-functional requirements (NFRs) are often reported to be a problematic issue for such methods. We aimed to identify (within the context of Agile projects): (1) the issues (challenges and problems) reported as affecting the implementation of NFRs; and (2) practices that facilitate the successful implementation of NFRs. We conducted...
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Effect of crystallization process at cryogenic conditions on the functional properties of the SUPERSTON alloy used in production the ship's propellers
PublicationThe purpose of this paper is to show results of laser treatment at cryogenic conditions of the SUPERSTON alloy used for ship's propellers. That modification process ought to bring beneficial changes of microstructure and residual stresses in the surface layer. During the laser remelting at cryogenic conditions the microstructure changes significantly. This is related to synergistic effects of the solidification rate, phase transformations...
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Explicit difference schemes for nonlinear differential functional parabolic equations with time dependent coefficients - convergence analysis
PublicationW pracy wykazano zbieżność metody różnicowej dla zagadnienia początkowego dla równania parabolicznego bez pochodnych mieszanych, ze współczynnikami zależnymi od czasu, z nieliniową i nielokalną prawą stroną równania.
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Effect of the Concentration of Hop Cone Extract on the Antibacterial, Physico-Chemical and Functional Properties of Adhesive Toilet Cleaners
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Functional singlet oxygen generators based on porphyrazines with peripheral 2,5-dimethylpyrrol-1-yl and dimethylamino groups
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Extracting functional groups of ALLINI to design derivatives of FDA‐approved drugs: Inhibition of HIV‐1 integrase
PublicationHIV‐1 integrase (IN) is crucial for integration of viral DNA into the host genome and a promising target in development of antiretroviral inhibitors. In this work, six new compounds were designed by linking the structures of two different class of HIV‐1 IN inhibitors (active site binders and allosteric IN inhibitors (ALLINIs)). Among newly designed compounds, INRAT10b was found most potent HIV‐1 IN inhibitor considering different...
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Ground lemon and stevia leaves as renewable functional fillers with antioxidant activity for high-density polyethylene composites
PublicationThe development of new sustainable material solutions in the processing of thermoplastic polymers concerns both the application of biopolymers and the use of valorized plant derivatives as fillers and modifiers of petrochemical polymers. Herein, the possibility of using unprocessed raw parts of two commonly used in the food industry leaves, i.e., lemon (LL) and stevia (ST), as active and functional fillers for high-density polyethylene...
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Development of an emulation platform for synchronous machine power generation system using a nonlinear functional level model
PublicationThe article presents the Power Hardware in the Loop (PHIL) approach for an autonomous power system analysis based on the synchronous generator model incorporating magnetic saturation effects. The model was prepared in the MATLAB/Simulink environment and then compiled into the C language for the PHIL platform implementation. The 150 kVA bidirectional DC/AC commercial-grade converter was used to emulate the synchronous generator....
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Taksonomia funkcjonalnych kompetencji cyfrowych oraz metodologia pomiaru poziomu funkcjonalnych kompetencji cyfrowych ossb z pokolenia 50 plus (Taxonomy of Functional Digital Skills and Methodology for Measuring the Functional Level of Digital Literacy of People Aged 50 plus)
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Experimental and numerical studies on the mechanical response of a piezoelectric nanocomposite-based functionally graded materials
PublicationThis work presents an experimental study of piezoelectric structures reinforced by graphene platelets, based on the concept of the functionally graded materials (FGMs). The assumed model is a rectangular beam/plate and the composition is due to the Halpin-Tsai rule. The model is also simulated in the Abaqus software which is the first time that such a structure has been modelled in an FEM package. In addition, a mathematical model...
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Electrochemical characterization of Prussian blue type nickel hexacyanoferrate redox mediator for potential application as charge relay in dye-sensitized solar cells
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Electrochemical Charakterization of Prussian blue type nickel hexacyanoferrate redox mediator for potential application as charge relay in dye-sensitized solar cells
PublicationMateriał nieorganiczny o mieszanym przewodnictwie elektronowo jonowym jakim jest heksacyjanożelazian (II,III) niklu (II) (NiHCF) rozpatrywany był jako potencjalny przenośnik ładunku w ogniwach słonecznych sensybilizowanych pigmentem (DSSC). Stwierdzono, że reakcje redoksowe NiHCF są szybkie i odwracalne nie tylko w obecności elektrolitu wspomagającego ale również w stanie stałym. Użyteczność NiHCF zbadana została za pomocą tradycyjnego...
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Fabrication and photoactivity of organic-inorganic systems based on titania nanotubes and PEDOT containing redox centres formed by different Prussian Blue analogues
PublicationHerein, the heterojunction composed of an inorganic substrate: ordered hydrogenated titania nanotubes (H-TiO2NTs) and a deposited organic film: poly(3,4-ethylenedioxythiophene) (PEDOT) is reported. The conducting polymer is modified with different transition metal haxacyanoferrates (Mehcf), wherein as metal: copper, iron, cobalt and nickel are introduced. The presence of various metal centres provides characteristic redox activity...
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Titania nanotubes infiltrated with conducting polymer PEDOT modified by Prussian Blue – a novel type of organic-inorganic heterojunction characterised with enhanced photoactivity.
PublicationA highly ordered p–n heterojunction was formed based on titania nanotubes containing a conducting polymer with Prussian blue matrix. The study demonstrates, for the first time, cases when a composite based on titania array scaffolding and Prussian blue embedded in PEDOT exhibits reversible FeII/FeIII redox activity. Highly enhanced photoactivity and capacitance of the obtained material are depicted in comparison to pristine titania....
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How Can We Identify Electrophysiological iEEG Activities Associated with Cognitive Functions?
PublicationElectrophysiological activities of the brain are engaged in its various functions and give rise to a wide spectrum of low and high frequency oscillations in the intracranial EEG (iEEG) signals, commonly known as the brain waves. The iEEG spectral activities are distributed across networks of cortical and subcortical areas arranged into hierarchical processing streams. It remains a major challenge to identify these activities in...
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CAD-model construction based on adaptive radial basis functions interpolation technique.
PublicationZaprezentowana jest nowa metoda konstrukcji modeli układów mikrofalowych. Modele tworzone sa na podstawie wyników symulacji pełnofalowej przy użyciu funkcji radialnych. Zaletą użycia funkcji radialnych jest gwarantowana nieosobliwość problemu interpolacyjnego. Dodatkowo zastosowany został algorytm adaptacyjnego próbkowania minimalizujący liczbę próbek potrzebnych do konstrukcji modelu.
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ANALYSIS OF POSSIBILITIES FOR THE USE OF VOLUME-DELAY FUNCTIONS IN THE PLANNING MODULE OF THE TRISTAR SYSTEM
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On the inappropriate fit of diffusion functions at thermal decomposition of some azomonoethers in liquid state
PublicationW celu analizy rozkładu termicznego tytułowych barwników azowych zastosowano mechanizmy D1, D2, D3 i D4. W wyniku przeprowadzonych badań stwierdzono, że rozkład zachodzi w fazie ciekłej, zaś w celu wyznaczenia parametrów aktywacji oraz wyznaczenia funkcji przemiany zastosowano koncepcje homo- i heterogeniczne.
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ANALYSIS OF POSSIBILITIES FOR THE USE OF VOLUME-DELAY FUNCTIONS IN THE PLANNING MODULE OF THE TRISTAR SYSTEM
PublicationTravel time is a measure commonly used for traffic flow modelling and traffic control. It also helps to evaluate the quality of traffic control systems in urban areas. Traffic control systems that use traffic models to predict changes and disruptions in vehicle flows have to use vehicle speed-prediction models. Travel time estimation studies the effects of traffic volumes on a street section at an average speed. The TRISTAR Integrated...
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Modeling of pharmaceuticals mixtures toxicity with deviation ratio and best-fit functions models
PublicationThe present study deals with assessment of ecotoxicological parameters of 9 drugs (diclofenac (sodium salt), oxytetracycline hydrochloride, fluoxetine hydrochloride, chloramphenicol, ketoprofen, progesterone, estrone, androstenedione and gemfibrozil), present in the environmental compartments at specific concentration levels, and theirmutual combinations by couples against Microtox® and XenoScreen YES/YAS® bioassays. As the quantitative...
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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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Automotive Validation Functions for On-line Test Evaluation of Hybrid Real-time Systems
PublicationThe aim of this paper is to present the means of black-box on-line test evaluation for hybrid real-time systems. The described procedures can be used for the model-based testing process so as to improve its effectiveness. In particular, intelligent automotive validation functions are considered, which are divided into different types depending on the nature of the evaluated issue. All provided definitions are specified on the meta-model...
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Some integrals and series involving the Gegenbauer polynomials and the Legendre functions on the cut (-1,1)
PublicationZaprezentowano metode obliczenia dwóch całek oznaczonych zawierających wielomiany Gegenbauera. Wynik wykorzystano do znalezienia sum czterech szeregów o wyrazach zawierających wielomiany Gegenbauera oraz funkcje Legendre'a (pierwszego lub drugiego rodzaju) na odcinku (-1,1).
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Application of sliding switching functions in backstepping based speed observer of induction machine
PublicationThe paper presents an analysis of the speed observer which is based on the backstepping and sliding mode approach. The speed observer structure is based on the extended mathematical model of an induction machine. The observer structure is based on the measured phase stator currents and transformed to ( αβ ) coordinate system. The stator voltage vector components are treated as known values. Additionally, such an observer structure...
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Demolition of the cereal elevator building located in the conservation protection zone in the aspect of technical, functional-utility and economic conditions
PublicationThe paper presents a description of the technical condition of the Grain Elevator building situated on the port quay, which after many years of operation has been decommissioned. The immediate reason for the cessation of operation was the change in the use profile of the port quay, which caused the handling of other goods at the quay than the bulk materials originally stored in Elewator Zbożowy. The work contains...
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RF Multi-Functional Input-Reflectionless Dispersive-Delay Structure With Sharp-Rejection Filtering Using Channelization Techniques
PublicationA class of RF multi-functional input-reflectionless dispersive-delay structure (DDS) with linear-type in-band groupdelay variation and sharp-rejection bandpass-filtering capability is reported. It exploits a two-branch-channelized/balanced-type circuit with similar low-order reflective DDS units inside its channels, which are connected through input/output 3-dB quadrature wideband couplers. The adopted DDS unit is based on a coupledresonator...
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Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory
PublicationWe present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within density functional theory (DFT), with particular emphasis on linear-scaling (LS) DFT. Often, PBCs are not physically realistic but are an unavoidable consequence of the choice of basis set and the efficacy of using Fourier transforms to compute the Hartree potential. In such...
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Duration of disability, functional independence, coping styles and the quality of life in patients with spinal cord injury – Pilot study
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Regarding to functional outcomes after extracapsular dissection with partial facial nerve dissection for small and large parotid neoplasms
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Determination of an adequate number of competitive functional models in the square Msplit(q) estimation with the use of a modified Baarda’s approach
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Density Functional Theory Studies on Ir Spectra of the Triphenylene Derivatives. A Scaled Quantum Mechanical Force Field Approach
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Large-scale converting waste coffee grounds into functional carbon materials as high-efficient adsorbent for organic dyes
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Effect of Inoculation with Probiotics and Ageing Time on Selected Functional Properties and Oxidation of Proteins in Dry-Cured Pork Loins
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Microstructure and functional properties of sorbitol-plasticized pea protein isolate emulsion films: Effect of lipid type and concentration
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Functional Bi2O3/Gd2O3 Silica-Coated Structures for Improvement of Early Age and Radiation Shielding Performance of Cement Pastes
PublicationThis study presents a new approach towards the production of sol-gel silica-coated Bi2O3/Gd2O3 cement additives towards the improvement of early mechanical performance and radiation attenuation. Two types of silica coatings, which varied in synthesis method and morphology, were used to coat Bi2O3/Gd2O3 structures and evaluated...
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Antioxidant potential, mineral composition and inhibitory effects of conifer needle extract on hyaluronidase - prospects of application in functional food
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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Synthesis, structure and properties of poly(ether-urethane)s synthesized using a tri-functional oxypropylated glycerol as a polyol
PublicationThe main aim of this work was to obtain poly(ether-urethane)s using tri-functional polyoxyalkylene polyol (Rokopol G1000), which introducing the chemical cross-links into the structure of polyurethanes. Poly(ether-urethane)s were prepared using two-step method, called prepolymer method, which involves in the first step the reaction of 4,4'-diphenylmethane diisocyanate (MDI) and tri-functional polypropylene glycol glycerol triether...
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Clay-filled starch films. Part I: Effect of clay kind and glycerol concentration on functional properties of composites
PublicationThe aim of this work was to improve the mechanical and water barrier properties of composite filmsprepared from starch and clays, plasticized with glycerol at different concentrations. The effects ofhydrophilic Closite Naþand Nanomer PGV were compared with that exerted by organicallymodifiedmorehydrophobicNanofil2 and NanoBent ZR-1. The antimicrobial activity of compositescontaining hydrophobic clays was also investigated. The hydrophilic...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Improved performance of LaNi0.6Fe0.4O3 solid oxide fuel cell cathode by application of a thin interface cathode functional layer
PublicationIn this work, novel functional layers were prepared by a low temperature spray pyrolysis method on the oxygen side of the solid oxide cells. Thin layers of Ce0.8Gd0.2O2 and LaNi0.6Fe0.4O3 are prepared between the electrolyte and the porous oxygen electrode. Additionally the influence of the sprayed ceria barrier layer on the zirconia based electrolyte with the new layers is evaluated. Impedance spectroscopy results show improvement...
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Multi-functional monodispersed SiO2-TiO2 core-shell nanostructure and TEOS in the consolidation of archaeological lime mortars surfaces
PublicationArchaeological traditional lime mortars are susceptible to many environmental conditions such as the impact of water (rain, humidity, groundwater, etc.), variation of temperatures' degrees, wind and/or pollution. Accordingly, this research aims to provide newly assessed multifunctional Nano-coating for the purpose of archaeological lime mortar protection. For this, the study combined physicochemical and mechanical characterizations...
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Bunker demolition located in a conservation protection zone in the light of technical, national defense, functional-utility and economic conditions
PublicationThe paper presents a description of the technical condition of the Bunker building located at the port quay, which has been out of use for several decades. The direct reason for the cessation of exploitation was the deletion of Bunker from the Civil Defense records. The paper contains a detailed analysis of the Bunker's technical condition, also taking into account the national defense, functional and utility aspects and the issues...
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Nonlocal elasticity analysis of moderately thick porous functionally graded plates in a hygro-thermal environment
PublicationThis work performs a novel quasi three-dimensional (3D) bending analysis for a moderately thick functionally graded material (FGM) made of nanoceramics and metal powders, in presence of porosities due to some incorrect manufacturing processes. Such porosities can appear within the plate in two forms, namely, even and uneven distributions. The modeled system assumes a polymer matrix where both shear and transverse factors coexist....
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Geometrically Nonlinear Analysis of Functionally Graded Shells Based on 2-D Cosserat Constitutive Model
PublicationIn this paper geometrically nonlinear analysis of functionally graded shells in 6-parameter shell theory is presented. It is assumed that the shell consists of two constituents: ceramic and metal. The mechanical properties are graded through the thickness and are described by power law distribution. Formulation based on 2-D Cosserat constitutive model is used to derive constitutive relation for functionally graded shells. Numerical...
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Correction: Titania nanotubes infiltrated with the conducting polymer PEDOT modified by Prussian blue – a novel type of organic–inorganic heterojunction characterised with enhanced photoactivity
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CyberEye: New Eye-Tracking Interfaces for Assessment and Modulation of Cognitive Functions beyond the Brain
PublicationThe emergence of innovative neurotechnologies in global brain projects has accelerated research and clinical applications of BCIs beyond sensory and motor functions. Both invasive and noninvasive sensors are developed to interface with cognitive functions engaged in thinking, communication, or remembering. The detection of eye movements by a camera offers a particularly attractive external sensor for computer interfaces to monitor,...
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Efficient parallel algorithms in global optimization of potential energy functions for peptides, proteins, and crystals
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