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Search results for: effective core potential
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The impact of environmental water on the potential application of core−shell titania−silica nanospheres as photocatalysts
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Zeta potential, effective diameter and multimodal size distribution in oil/water emulsion
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Autocorrelation function for the chosen effective potential of the diatomic silver anion
Open Research DataThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Novel and effective synthesis protocol of AgNPs functionalized using L-cysteine as a potential drug carrier
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Zeta potential and effective diameter of n-tetradecane emulsions in n-propanol solutions and in the presence of lysozyme
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Effective Permeability of Multi Air Gap Ferrite Core 3-Phase Medium Frequency Transformer in Isolated DC-DC Converters
PublicationThe 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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Investigation of DPPC effect on SiO2 particles and in the presence of phospho(lipases) by zeta potential and effective diameter measurements
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Investigations of DPPC effect on Al2O3 particles in the presence of (phospho)lipases by the zeta potential and effective diameter measurements
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The significance of institutions' potential to increase Youth civic participation – case study of the South Baltic Youth Core Groups Network Project
PublicationYoung people are a very important group of modern societies, they will replace the currently ruling generation and will shape our common future. Due to that, young people have become the relevant target of national and international policy and science researches. Youth civic participation is a key aspect of the development of a society and should be shaped by effective youth policy at the national and international levels. This...
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Development of potent and effective SARS-CoV-2 main protease inhibitors based on maleimide analogs for the potential treatment of COVID-19
PublicationIn the present work, we report a new series of potent SARS-CoV-2 Main Protease (Mpro) inhibitors based on maleimide derivatives. The inhibitory activities were tested in an enzymatic assay using recombinant Mpro (3CL Protease from coronavirus SARS-CoV-2). Within the set of new Mpro inhibitors, 6e demonstrated the highest activity in the enzymatic assay with an IC50 value of 8.52 ± 0.44 mM. The IC50 value for Nirmatrelvir (PF-07321332,...
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Modification and Optimization of the United-Residue (UNRES) Potential Energy Function for Canonical Simulations. I. Temperature Dependence of the Effective Energy Function and Tests of the Optimization Method with Single Training Proteins
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Potential energy curves of LiCs dimer
Open Research DataThis data presents potential energy curves of LiCs dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron correlation. Dataset consists of 22 potential...
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Potential energy curves of NaRb dimer
Open Research DataThis data presents potential energy curves of NaRb dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Core polarization potentials and MRCI method is used to describe electron correlation. Dataset consists of 18 potential energy curves of ground...
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Potential energy curve, rovibrational energies and nuclear wave functions of 2 singlet Pi state in KLi dimer
Open Research DataThis data sets contains potential energy curve, energy levels and nuclear wave functions of rovibrational states of KLi dimer in 2 singlet Pi electronic state. Potential energy curve (PEC) for the electronic state was calculated in the Born-Oppenheimer approximation by the means of effective core potentials and MRCI method. Nuclear wave functions and...
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Quasirelativistic potential energy curves of NaRb dimer
Open Research DataThis data presents potential energy curves of NaRb dimer, that include spin-orbit interaction, in Hund's case (c). Calculated using Born-Oppenheimer approximation with relativistic effects included via large spin-orbit effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron...
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
Open Research DataThis data presents potential energy surfaces of Li atom interacting with LiCs dimer for the ground and first excited state. They were calculated using effective core potentials and MRCI method and include relativistic effects. The interatomic distance in the dimer is kept constant and equal to experimental value of 6.931704423 bohrs (3.6681 A). Energy...
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Theoretical study of highly-excited states of KRb molecule
PublicationSemi-empirical adiabatic potential energy curves of highly excited states of the KRb molecule are calculated as a function of the internuclear distance R over a wide range from 3 to 150 a0. The diatomic molecule is treated as an effective two-electron system by using the large core pseudopotentials and core polarization potentials. All calculations are performed by using the nonrelativistic CASSCF/MRCI method with accurate basis...
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Kamila Kokot-Kanikuła mgr
PeopleKamila Kokot-Kanikuła is a digital media senior librarian at Gdańsk University of Technology (GUT) Library. She works in Digital Archive and Multimedia Creation Department and her main areas of interests include early printed books, digital libraries, Open Access and Open Science. In the Pomeranian Digital Library (PDL) Project she is responsible for creating annual digital plans, transferring files on digital platform, and promoting...
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Visegrád countries' scientific productivity in the European context: a 10-year perspective using Web of Science and Scopus
PublicationMeasuring the growth of research productivity is a core element of performance in the higher education sector. This paper aims to analyse the scientific productivity of the Visegrád Group countries (2010-2019) based on data from the WoS and Scopus databases as well as data from secondary sources (demographic and socio-economic factors). Quantitatively, although Poland has the highest output, this is due to its comparative size,...
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TiO2-based magnetic nanocomposites with core-shell structure
PublicationThe main aim of the doctoral dissertation was preparation and characterization of photocatalysts, with particular emphasis on modified titanium (IV) oxide photocatalysts, which can be applied for the degradation of organic pollutants not susceptible to biodegradation. A particularly important aspect of the work was the development of preparation method of nanocomposites with the magnetic core-shell and photocatalyst shell (TiO2)...
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On Wrinkling in Sandwich Panels with an Orthotropic Core
PublicationThis paper deals with the local loss of stability (wrinkling) problem of a thin facing of a sandwich panel. Classical solutions to the problem of facing instability resting on a homogeneous and isotropic substructure (a core) are compared. The relations between strain energy components associated with different forms of core deformations are discussed. Next, a new solution for the orthotropic core is presented in detail, which...
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The influence of core material on strength properties of hybrid sandwich panels
PublicationAlong with high prices of fuels and more restrictive safety and environmental regulations (including environment protection) increased interest in sandwich structures is being observed. One of the solution having growing application potential is steel sandwich panel. The construction consist of very thin steel plates (about 2mm) and stiffeners between them. The main advantage of using such solution is very high strength to weight...
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Toxoplasma godnii recombinant chimeric antigens - IgM and IgG ELISAs - mouse serum samples
Open Research DataThis study presents an evaluation of tetravalent recombinant chimeric proteins containing fragments of the Toxoplasma gondii antigens, SAG2, SAG1, GRA1, GRA2, MIC1, MAG1, ROP1 and AMA1, as potential replacements of a the soluble, whole-cell tachyzoite lysate (TLA) used in serological assays. Recombinant chimeric proteins (SAG1-MIC1-MAG1-GRA2, SAG2-GRA1-ROP1-GRA2,...
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Toxoplasma gondii recombinant chimeric antigens - IgG and IgM ELISAs - human serum samples
Open Research DataThis study presents an evaluation of tetravalent recombinant chimeric proteins containing fragments of the Toxoplasma gondii antigens, SAG1, SAG2, GRA1, GRA2, MIC1, MAG1, ROP1 and AMA1, as potential replacements of a the soluble, whole-cell tachyzoite lysate (TLA) used in serological assays. Recombinant chimeric proteins (SAG1-MIC1-MAG1-GRA2, SAG2-GRA1-ROP1-GRA2,...
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Multi Queue Approach for Network Services Implemented for Multi Core CPUs
PublicationMultiple core processors have already became the dominant design for general purpose CPUs. Incarnations of this technology are present in solutions dedicated to such areas like computer graphics, signal processing and also computer networking. Since the key functionality of network core components is fast package servicing, multicore technology, due to multi tasking ability, seems useful to support packet processing. Dedicated...
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Multi-core and Multiprocessor Implementation of Numerical Integration in Finite Element Method
PublicationThe paper presents techniques for accelerating a numerical integration process which appears in the Finite Element Method. The acceleration is achieved by taking advantages of multi-core and multiprocessor devices. It is shown that using multi-core implementation with OpenMP and a GPU acceleration using CUDA architecture allows one to achieve the speedups by a factor of 5 and 10 on a CPU and GPUs, respectively.
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Bioactive core material for porous load-bearing implants
PublicationSo far state of knowledge on biodegradable materials is reviewed. Among a variety of investigated materials, those composed of polymers and ceramics may be considered as only candidates for a core material in porous titanium alloy. The collagen and chitosan among natural polymers, polyhydroxy acids among synthetic polymers, and hydroxyapatite and tricalcium phosphate among ceramics are proposed for further research. Three essential...
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Local and global response of sandwich beams made of GFRP facings and PET foam core in three point bending test
PublicationIn the paper behaviour of laminated sandwich beams (FRP face sheet – PET foam core – FRP face sheet) subjected to three point bending is studied. The paper aim is to find practical descriptions enabling effective and accurate estimation of the elastic response, damage and failure of the beams, basing on experiments and static calculations. Therefore a number of tests are described, that were done on laminated coupons and foam specimens...
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Design and Application of Magnetic Photocatalysts for Water Treatment. The Effect of Particle Charge on Surface
PublicationCore-interlayer-shell Fe3O4/SiO2/TiO2, CoFe2O4/SiO2/TiO2 and BaFe12O19/SiO2/TiO2 magnetic photocatalysts were obtained. A water-in-oil microemulsion system with suitable surfactants was used for functionalization of the magnetic core with silica interlayer and TiO2-based photocatalyst. Uncoated and coated particles were characterized by electrophoretic meaurements, X-ray diffractometry (XRD), scanning electron microscopy (SEM),...
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Core-Shell Nanoparticles with Hyperbranched Poly(arylene-oxindole) Interiors
PublicationCore-shell type star polymers composed of poly(tert-butyl acrylate) (poly(t-BuA)) arms and 100% hyperbranched poly(arylene-oxindole) interiors were synthesized via the "core-first" method. Atom transfer radical polymerization of t-BuA initiated by 2-bromopropionyl terminal groups of the hyperbranched core was applied for the synthesis of the stars. The resultant star structures were characterized by gel permeation chromatography...
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Nodal models of Pressurized Water Reactor core for control purposes – A comparison study
PublicationThe paper focuses on the presentation and comparison of basic nodal and expanded multi-nodal models of the Pressurized Water Reactor (PWR) core, which includes neutron kinetics, heat transfer between fuel and coolant, and internal and external reactivity feedback processes. In the expanded multi-nodal model, the authors introduce a novel approach to the implementation of thermal power distribution phenomena into the multi-node...
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The Usefulness of Cyclic Diamidines with Different Core-substituents as Antitumor Agents
PublicationA series of related polycationic compds. has been screened for potential antitumor activity by the NCI's in vitro testing (one dose primary anticancer assay and the NCI-60 full panel screening). The GI50 values of triazines 3 and 4 are on av. 1.9 μM and 2.4 μM, resp. Furan 8 deserves mention too (1.9 μM). The biol. test results showed that carbazole 10 possessed cytotoxic activity in the nanomolar range, much better than...
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Method of determining the residual fluxes in transformer core
PublicationThe article presents the method of calculating the residual induction in transformer columns. The method is based on measurement of the magnetic induction in selected points around the transformer core. The values of residual induction are calculated as linear combination of the results of measurement.
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Defective TiO2 Core-Shell Magnetic Photocatalyst Modified with Plasmonic Nanoparticles for Visible Light-Induced Photocatalytic Activity
PublicationIn the presented work, for the first time, the metal-modified defective titanium(IV) oxide nanoparticles with well-defined titanium vacancies, was successfully obtained. Introducing platinum and copper nanoparticles (NPs) as surface modifiers of defective d-TiO2 significantly increased the photocatalytic activity in both UV-Vis and Vis light ranges. Moreover, metal NPs deposition on the magnetic core allowed for the effective separation...
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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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Modified Preisach model of hysteresis in multi air gap ferrite core medium frequency transformer
PublicationThis article presents the modified Preisach model of hysteresis for a 3-phase medium frequency transformer in a 100 kW dual active bridge converter. The transformer magnetic core is assembled out of ferrite I-cores, which results in multiple parasitic air gaps. For this transformer, the hysteresis loops were measured and parameters of the Preisach model were determined. The Preisach distribution function is approximated with a...
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The effect of paleo-environment on hydrocarbon generation potential: Example from Vaca Muerta Formation, Neuquén Basin, Argentina
PublicationA 137-m continuous core from the Jurassic-Early Cretaceous marine derived oil shale with the maturity Ro about 0.7 %, representing the oil window in the Vaca Muerta Formation, Neuquén Basin, Argentina, was examined using geological, mineralogical, petrographic, and geochemistry techniques. Three distinct intervals were identified within the core: the upper carbonate-rich section with intense bioturbation, indicating dysoxic to...
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Core loss resistance impact on sensorless speed control of an induction motor using hybrid adaptive sliding mode observer
PublicationInduction motors (IMs) experience power losses when a portion of the input power is converted to heat instead of driving the load. The combined effect of copper losses, core losses, and mechanical losses results in IM power losses. Unfortunately, the core losses in the motor, which have a considerable impact on its energy efficiency, are not taken into account by the generally employed dynamic model in the majority of the studies. Due...
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LIDAR data from a survey conducted in the vicinity of the town of Lake Lednica
Open Research DataThe measurement data was obtained during research aimed at utilizing LiDAR observations to assess changes occurring in the shoreline of Lake Lednica. The collected information comes from a spatial survey conducted using a scanner mounted on an unmanned aerial vehicle (ALS, in the IR channel). This advanced measurement system allows for precise registration...
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Molecular and structural basis of inner core lipopolysaccharide alterations in Escherichia coli: incorporation of glucuronic acid and phosphoethanolamine in the heptose region.
PublicationIt is well established that lipopolysaccharide (LPS) often carries nonstoichiometric substitutions in lipid A and in the inner core. In this work, the molecular basis of inner core alterations and their physiological significance are addressed. A new inner core modification of LPS is described, which arises due to the addition of glucuronic acid on the third heptose with a concomitant loss of phosphate on the second heptose. This...
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Assessment of dynamic characteristics of thin cylindrical sandwich panels with magnetorheological core
PublicationBased on the equivalent single-layer linear theory for laminated shells, free and forced vibrations of thin cylindrical sandwich panels with magnetorheological core are studied. Five variants of available magnetorheological elastomers differing in their composition and physical properties are considered for smart viscoelastic core. Coupled differential equations in terms of displacements based on the generalized kinematic hypotheses...
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IP Core of Coprocessor for Multiple-Precision-Arithmetic Computations
PublicationIn this paper, we present an IP core of coprocessor supporting computations requiring integer multiple-precision arithmetic (MPA). Whilst standard 32/64-bit arithmetic is sufficient to solve many computing problems, there are still applications that require higher numerical precision. Hence, the purpose of the developed coprocessor is to support and offload central processing unit (CPU) in such computations. The developed digital...
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Numerical investigation of the core eccentricity effect on wave propagation in embedded waveguide
PublicationThe paper presents results of theoretical and numerical investigation of guided wave propagation in two-layer bars with geometric imperfections in the form of eccentric location of steel core. Steel rod of diameter equal to 1 cm embedded in composite mortar-type cover with external diameter equal to 5 cm has been taken into consideration. Several different rods with variable size of eccentricity are analysed. Results for rods with...
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Physico‐Mechanical Properties and Flammability of PUR/PIR Foams Containing Expandable Graphite Core‐Shell Composite Particles
PublicationIn this work, polyurethane/polyisocyanurate (PUR/PIR) foams were modified by two types of expandable graphite (EG) core-shell composite particles. The pulverized EG core-shell composite particles were prepared during emulsion polymerization using methyl methacrylate or glycidyl methacrylate for the synthesis of the polymeric shells (poly(methyl methacrylate) (PMMA) and poly (glycidyl methacrylate) (PGMA)), and then the obtained EG_PMMA...
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Core–shell excitation of isoxazole at the C, N, and O K-edges – an experimental NEXAFS and theoretical TD-DFT study
PublicationThe near-edge X-ray absorption fine structure (NEXAFS) spectra of the gas-phase isoxazole molecule have been measured by collecting total ion yields at the C, N, and O K-edges. The spectral structures have been interpreted using time-dependent density functional theory (TD-DFT) with the short-range corrected SRC2-BLYP exchange–correlation functional. Experimental and calculated energies of core excitations are generally in good...
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Historical records of organic pollutants in sediment cores
PublicationAnalyses of sediment core samples are primary sources of historical pollution trends in aquatic systems. Determining organic compounds, such as POPs, in the dated sediments enables the estimation of their temporal concentration changes and the identification of the contaminant origin in local regions. Wars, large-scale fires, economical transitions, and bans on certain chemicals are reflected in the sediment organic compound concentrations....
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Magnetically sensitive fiber probe with nitrogen-vacancy center nanodiamonds integrated in a suspended core
PublicationEfficient collection of photoluminescence arising from spin dynamics of nitrogen vacancy (NV) centers in diamond is important for practical applications involving precise magnetic field or temperature mapping. These goals may be realized by the integration of nanodiamond particles with optical fibers and volumetric doping of the particles alongside the fiber core. That approach combines the advantages of robust axial fixation of...
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Efficient Method for the Concentration Determination of Fmoc Groups Incorporated in the Core-Shell Materials by Fmoc–Glycine
PublicationIn this paper, we described the synthesis procedure of TiO2@SiO2 core-shell modified with 3-(aminopropyl)trimethoxysilane (APTMS). The chemical attachment of Fmoc–glycine (Fmoc–Gly–OH) at the surface of the core-shell structure was performed to determine the amount of active amino groups on the basis of the amount of Fmoc group calculation. We characterized nanostructures using various methods: transmission electron microscope...
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Property-performance relationship of core-shell structured black TiO2 photocatalyst for environmental remediation
PublicationUnderstanding the relationship between the properties and performance of black titanium dioxide with core-shell structure (CSBT) for environmental remediation is crucial for improving its prospects in practical applications. In this study, CSBT was synthesized using a glycerol-assisted sol-gel approach. The effect of different water-to-glycerol ratios (W:G = 1:0, 9:1, 2:1, and 1:1) on the semiconducting and physicochemical properties...
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Partycypacja obywatelska młodzieży w opinii gmin polskich na przykładzie projektu South Baltic Youth Core Group Network
PublicationCelem badań było ukazanie partycypacji obywatelskiej młodzieży w opinii gmin polskich na przykładzie projektu South Baltic Youth Core Group Network