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Virtual screening for small molecular non-covalent binders of the SARS-CoV-2 main protease
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Application of the Murnaghan model in analysis of non-linear elastic material properties of pvc-coated fabric
PublicationW pracy omówiono proces identyfikacji parametrów materiałowych dla wybranej tkaniny technicznej typu Panama. Zaproponowano metodę identyfikacji nieliniowo sprężystych właściwości tkaniny Panama dla modelu Murnaghan'a. Określono zakres stosowalności nieliniowo sprężystych parametrów, w oparciu o doraźną wytrzymałości tkaniny na rozciąganie, która poddana redukcji określa tzw. wytrzymałość długoterminową. Opisano doświadczenia niezbędne...
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A non-quasi-static small-signal model of the four-terminal MOSFET for radio and microwave frequencies.
PublicationW pracy zaprezentowano nowy małosygnałowy model tranzystora MOS, w którymuwzględnia się efekt nasycenia prędkości nośników. Model jest spójny fizycznie i może być stosowany w analizie dowolnej konfiguracji włączenia tranzystora.
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Non-Adaptive Speed and Position Estimation of Doubly-Fed Induction Generator in Grid-Connected Operations
PublicationThe nonadaptive speed and position estimation scheme for a doubly-fed induction generator (DFIG) is presented in this article. The observer structure is based on the extension of the mathematical model of DFIG to the introduced H vector. Based on the defined H vector, the nonadaptive position and speed estimation is proposed. The Lyapunov method is extended to the practical stability theorem to stabilize the structure. The classic...
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Robust asymptotic super twisting sliding mode observer for non-linear uncertain biochemical systems
PublicationThe problem of state estimation (reconstruction of the state vector) for a given class of biochemical systems under uncertain system dynamics has been addressed in this paper. In detail, the bioreactor at a water resource recovery facility represents the considered biochemical systems. The biochemical processes taking place in the bioreactor have been modelled using an activated sludge model. Based on this model, an appropriate...
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A non-adiabatic wavepacket dynamical study of the low energy chargetransfer process in the S3+ + H collision
PublicationThe collisional system S3+ + H?S2+ + H+ has been studied using a time-dependent wavepacket methodologyin two-dimensions. Using available potential energy surfaces and coupling matrix elementsobtained from multireference ab initio calculations, five non-adiabatically coupled electronic states of1P symmetry have been included in the dynamical simulations. The collision has been studied in thelow energy regime of 1-10 eV. The wavepacket...
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Balance errors generated by numerical diffusion in the solution of non-linear open channel flow equations
PublicationThe paper concerns the untypical aspect of application of the dissipative numerical methods to solve nonlinear hyperbolic partial differential equations used in open channel hydraulics. It is shown that in some cases the numerical diffusion generated by the applied method of solution produces not only inaccurate solution but as well as a balance error. This error may occur even for an equation written in the conservative form not...
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Analytical and experimental determination of parameters for the non-linear viscoelastic model of earthquake-induced structural pounding
PublicationNieliniowy model lepko-sprężysty umożliwia dokładną symulację siły zderzenia w czasie oraz symulację odpowiedzi konstrukcji podatnej na zderzanie podczas trzęsień ziemi. Jednym z celów niniejszego artykułu jest wyprowadzenie wzoru na zależność pomiędzy liczbą tłumienia zderzenia (parametr wspomnianego modelu), a współczynnikiem odbicia. Kolejnym celem jest wyznaczenie zakresu wartości współczynników odbicia oraz współczynników...
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Transcriptional profile of in vitro expanded human epidermal progenitor cells for the treatment of non-healing wounds
PublicationBackground Epidermal progenitor cells (EPCs) have been under extensive investigation due to their increasing potential of application in medicine and biotechnology. Cultured human EPCs are used in the treatment of chronic wounds and have recently became a target for gene therapy and toxicological studies. One of the challenges in EPCs culture is to provide a high number of undifferentiated, progenitor cells displaying high viability...
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Airfoil Design Under Uncertainty Using Non-Intrusive Polynomial Chaos Theory and Utility Functions
PublicationFast and accurate airfoil design under uncertainty using non-intrusive polynomial chaos (NIPC) expansions and utility functions is proposed. The NIPC expansions provide a means to efficiently and accurately compute statistical information for a given set of input variables with associated probability distribution. Utility functions provide a way to rigorously formulate the design problem. In this work, these two methods are integrated...
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Non-metaldoped TiO2 nanotube arrays for high efficiency photocatalytic decomposition of organic species in water
PublicationTitanium dioxide is a well-known photoactive semiconductor with a variety of possible applications. The procedure of pollutant degradation is mainly performed using TiO2 powder suspension. It can also be exploited an immobilized catalyst on a solid support. Morphology and chemical doping have a great influence on TiO2 activity under illumination. Here we compare photoactivity of titania nanotube arrays doped with non-metal atoms:...
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Interfacially modified LDPE/GTR composites with non-polar elastomers: From microstructure to macro-behavior
PublicationThis paper provides some new insights into the mechanism of interaction and modifications in thermoplastic composites based on low density polyethylene (LDPE), ground tire rubber (GTR) and non-polar elastomer. The composites were prepared using a co-rotating twin-screw extruder at variable LDPE/GTR ratio and constant elastomer content. Two types of commercial elastomer were applied: styrene-butadiene-styrene (SBS) block copolymers (Kraton®)...
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Juices from non-typical edible fruits as health-promoting acidity regulators for food industry
PublicationThe study verifies the possibility of application of juices from selected fruits characterized by the high antioxidant potential as natural acidity regulators with improved nutritional properties. The tested non-typical fruits included mirabelle plum, sea buckthorn and blue-berried honeysuckle. Beetroot juice whose pH is about 6.0 served as a model food product. Potentiometric titration was used to compare the efficacy of tested...
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ON ESTIMATION OF OCCUPANT SAFETY IN VEHICULAR CRASHES INTO ROADSIDE OBSTACLES USING NON-LINEAR DYNAMIC ANALYSIS
PublicationThe article describes a comparison of two general methods of occupants safety estimation based on a numerical examples. The so-called direct method is mainly based on the Head Injury Criterion of a crash test dummy in a vehicle with passive safety system while the indirect method uses a European standards approach to estimate impact severity level. Numerical simulations in LS-DYNA have been conducted.
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NON-LINEAR MASTIC CHARACTERISTICS BASED ON THE MODIFIED MSCR (MULTIPLE STRESS CREEP RECOVERY) TEST
PublicationMastic containing asphalt in its composition is an example of a viscoelastic material. It is an effective binder in asphalt. It consists of a filler (<0.063 mm) and asphalt mixed in the right proportions. Just like in asphalt, its response depends on the temperature level, the load and stress time. Changing the stress stiffness of the mastic affects the non-linear course of the stress-strain relationship. Modelling of the non-linear...
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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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NO-BROADCASTING OF NON-SIGNALLING BOXES VIA OPERATIONS WHICH TRANSFORM LOCAL BOXES INTO LOCAL ONES
PublicationWe deal with families of probability distributions satisfying non-signalling condition, called non-signalling boxes and consider a class of operations that transform local boxes into local ones (the one that admit LHV model). We prove that any operation from this class cannot broadcast a bipartite non-local box with 2 binary inputs and outputs. We consider a function called anti-Robustness which can not decrease under these operations....
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Structural changes of water caused by non-electrolytes: Volumetric and compressibility approach for urea-like analogues
PublicationHydration of thiourea (TU), hydroxyurea (HU, hydroxycarbamide), acetone (AC, 2-propanone) and dimethyl sulfoxide (DMSO) has been investigated with the help of the volumetric and compression measurement. The apparent molar volumes and the apparent molar isentropic (adiabatic) compression have been calculated from the density and speed of sound data at temperatures ranging from 288.15 to 308.15 K at atmospheric pressure (0.1 MPa)....
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Elastic waves in the railroad track substructures and its surroundings analyzed with non-classical operational methods
PublicationWe analyze the propagation of the waves generated by the rolling stock and the interaction of those waves on the medium and its surroundings. We use non-classical operational methods for monitoring construction of the railway infrastructure and for noise damping.
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NON-STATIONARY THERMAL SELF-ACTION OF ACOUSTIC BEAMS CONTAINING SHOCK FRONTS IN THERMOCONDUCTING FLUID
PublicationNon-stationary thermal self-action of a periodic or impulse acoustic beam containing shock fronts in a thermoconducting Newtonian fluid is studied. Self-focusing of a saw-tooth periodic and impulse sound is considered, as well as that of a solitary shock wave which propagates with the linear sound speed. The governing equations of the beam radius are derived. Numerical simulations reveal that the thermal conductivity weakens the...
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Machine Learning Applied to Aspirated and Non-Aspirated Allophone Classification—An Approach Based on Audio "Fingerprinting"
PublicationThe purpose of this study is to involve both Convolutional Neural Networks and a typical learning algorithm in the allophone classification process. A list of words including aspirated and non-aspirated allophones pronounced by native and non-native English speakers is recorded and then edited and analyzed. Allophones extracted from English speakers’ recordings are presented in the form of two-dimensional spectrogram images and...
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Evaluation of the use of reindeer droppings for monitoring essential and non-essential elements in the polar terrestrial environment
PublicationExcess or toxic metals, non-metals and metalloids can be eliminated from the organism by deposition in inert tissue (e.g. fur) or excretion with body secretions, urine and faeces. Droppings are one of the main routes for the elimination of multiple elements and they can be collected without direct contact with the animal. Contaminant concentration has been examined in non-lethally collected tissues of several species (especially...
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Nieliniowy model matematyczny transformatora trójfazowego = Non-linear mathematical model of a three-phase transformer
PublicationPrzedstawiono model transformatora trójfazowego o rdzeniu trójkolumnowym, który zawiera układ rów-nań opisujących obwód magnetyczny oraz oddzielnie układ równań obwodu elektrycznego. Wydzielenie re-luktancji elementów rdzenia umożliwia uwzględnienie zmian względnej przenikalności magnetycznej w funkcji bieżącej wartości strumienia w rdzeniu. Re-luktancje odpowiadające strumieniom rozproszenia obliczono wg zasad klasycznych. Funkcję...
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Buckling resistance of a metal column in a corrugated sheet silo - experiments and non-linear stability calculations
PublicationThe results of experimental and numerical tests of a single corrugated sheet silo column’s buckling resistance are presented in this study. The experiments were performed in a real silo with and without bulk solid (wheat). A very positive impact of the bulk solid on the column buckling resistance occurred. The experimental results were first compared to the buckling resistance calculated by Eurocode 3 formulae. The comparison revealed that...
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An elasto-plastic constitutive model with non-local softening and viscosity to describe dynamic concrete behaviour.
PublicationW artykule zaproponowano model do opisu betonu podczas dynamicznego obciążenia. Przyjęto model sprężysto-plastyczny z degradacją sztywności i nielokalnym osłabieniem rozszerzony o lepkość. Obliczenia MES dla elementów betonowych pod obciążeniem dynamicznym o różnej prędkości obciążenia porównano z doświadczeniami.
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FE-investigations on crack spacing in reinforced concrete beams within non-local continuum mechanics.
PublicationW artykule przedstawiono wyniki numerycznej analizy rozstawu rys w belkach żelbetowych przy zastosowaniu dwóch ciągłych modeli nielokalnych. Zbadano wpływ wielu różnych parametrów na rozstaw rys.
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Investigations of shear localization during granular silo flow with non-local hypoplastic Constitutive Model
PublicationW artykule przedstawiono wyniki numerycznej analizy lokalizacji odkształceń w materiałach granulowanych podczas przepływu w silosach. Obliczenia wykonano przy zastosowaniu metody elementów skończonych w podejściu ALE i mikropolarnego modelu hipoplastycznego. Pokazano wpływ szorstkości ścian silosu i zagęszczenia materiału sypkiego na typ lokalizacji.
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Modeling of shear localization during confined granular flow in silos within non-local hypoplasticity.
PublicationW artykule przedstawiono wyniki numerycznej analizy lokalizacji odkształceń w materiałach granulowanych podczas przepływu w silosach. Obliczenia wykonano przy zastosowaniu metody elementów skończonych i mikropolarnego modelu hipoplastycznego. Zastosowano podejście ALE. Pokazano wpływ szorstkości ścian silosu i zagęszczenia materiału sypkiego na typ lokalizacji.
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Comparative FE-studies of shear localizations in granular bodies within a polar and non-local hypoplasticity.
PublicationW artykule przedstawiono wyniki porównawczej numerycznej analizy lokalizacji odkształceń stycznych w materiałach granulownych przeprowadzonej z nielokalnym i mikropolarnym modelem. Obliczenia wykonano dla ściskania w płaskim stanie odkształcenia stosując metodę elementów skończonych i hipoplastyczne prawo konstytutywne. Analizę przeprowdzonao dla piasku zagęszczonego.
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Adam Olszewski mgr inż.
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Impact of strontium non-stoichiometry of SrxTi0.3Fe0.7O3-δ
Open Research DataThis dataset contains results of the research on the basis of which the Figures presented in the manuscript entitled "Impact of strontium non-stoichiometry of SrxTi0.3Fe0.7O3-δ on structural, electrical, and electrochemical properties for potential oxygen electrode of intermediate temperature Solid Oxide Cells" were prepared. A detailed description...
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Non-wage factors for choosing the first job
Open Research DataThe creation of an effective remuneration system depends on a number of factors. However, some components are relatively versatile and commonly used. Therefore, employees report fairly standard expectations, which are then verified by employers. Mutual expectations are also the subject of many analyzes and scientific studies.
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IFE: NN-aided Instantaneous Pitch Estimation
PublicationPitch estimation is still an open issue in contemporary signal processing research. Nowadays, growing momentum of machine learning techniques application in the data-driven society allows for tackling this problem from a new perspective. This work leverages such an opportunity to propose a refined Instantaneous Frequency and power based pitch Estimator method called IFE. It incorporates deep neural network based pitch estimation...
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Badania powłok izolacyjnych rozdzielnicy elektrycznej nn
PublicationBadania miały na celu analizę grubości pokryć izolacyjnych, a następnie określenie wytrzymałości napięciowej układu izolacyjnego rozdzielnicy. Poszukiwano oczywistej korelacji pomiędzy wytrzymałością elektryczną powłoki, a grubością warstwy izolacyjnej. Następnie wykonano dodatkową serię pomiarów powłoki z naniesionymi celowo uszkodzeniami mechanicznymi określonego rodzaju. Na podstawie zebranego materiału doświadczalnego wykonano...
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Novel chalcone-derived pyrazoles as potential therapeutic agents for the treatment of non-small cell lung cancer
PublicationLung cancer is considered to account for approximately one-fifth of all malignant tumor-related deaths worldwide and is therefore one of the most lethal malignancies. Pyrazole scaffold possesses a wide range of biological and pharmacological activities, which play important roles in medicinal chemistry. The present study reports the synthesis and in vitro biological characterization of nine pyrazoles derived from chalcones as potential...
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Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics
PublicationCRISPR-Cas9 is a cutting-edge genome editing technology, which uses the endonuclease Cas9 to introduce mutations at desired sites of the genome. This revolutionary tool is promising to treat a myriad of human genetic diseases. Nevertheless, the molecular basis of DNA cleavage, which is a fundamental step for genome editing, has not been established. Here, quantum–classical molecular dynamics (MD) and free energy methods are used...
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Valorization of waste cabbage leaves by postharvest photochemical treatments monitored with a non-destructive fluorescence-based sensor
PublicationThe biosynthesis of polyphenolic compounds in cabbage waste, outer green leaves of white head cabbage (Brassica oleracea L. var. capitata subvar. alba), was stimulated by postharvest irradiation with UVB lamps or sunlight. Both treatments boosted the content of kaempferol and quercetin glycosides, especially in the basal leaf zone, as determined by the HPLC analysis of leaf extracts and by a non-destructive optical sensor. The...
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Non-Linear Analysis of Inter-Story Pounding between Wood-Framed Buildings during Ground Motion
PublicationPounding between adjacent buildings during ground motion may result in structural damage or lead to total destruction of structures. The research on the phenomenon has recently been much advanced; however, the analyses have been carried out only for concrete, steel, and masonry structures, while pounding between wooden buildings has not been studied so far. The aim of this paper is to show the results of detailed non-linear seismic...
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Non-Destructive Diagnostics of Concrete Beams Strengthened with Steel Plates Using Modal Analysis and Wavelet Transform
PublicationExternally bonded reinforcements are commonly and widely used in civil engineering objects made of concrete to increase the structure load capacity or to minimize the negative effects of long-term operation and possible defects. The quality of adhesive bonding between a strengthened structure and steel or composite elements is essential for effective reinforcement; therefore, there is a need for non-destructive diagnostics of adhesive...
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Study of Slip Effects in Reverse Roll Coating Process Using Non-Isothermal Couple Stress Fluid
PublicationThe non-isothermal couple stress fluid inside a reverse roll coating geometry is considered. The slip condition is considered at the surfaces of the rolls. To develop the flow equations, the mathematical modelling is performed using conservation of momentum, mass, and energy. The LAT (lubrication approximation theory) is employed to simplify the equations. The closed form solution for velocity, temperature, and pressure gradient...
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Non-Destructive Testing of the Longest Span Soil-Steel Bridge in Europe—Field Measurements and FEM Calculations
PublicationThe article describes interdisciplinary and comprehensive non-destructive diagnostic tests of final bridge inspection and acceptance proposed for a soil-steel bridge made of corrugated sheets, being the European span length record holder (25.74 m). As an effect of an original concept a detailed and precise information about the structure short-term response was collected. Periodic diagnostics of bridge deformations was done one...
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NON-LOCAL VOLUMETRIC APPROACH TO ANALYSIS DEFECT'S SHAPE INFLUENCE ON SPECIMENS DURABILITY SUBJECTED TO BENDING AND TORSION
PublicationThe influence of defect features on fatigue behaviour is a complex trivial issue. Although the important advances over the last decades, the dialectical relationship between the defect orientation and durability is not clearly understood. The paper aims at studying the influence of the orientation of elliptical defects on the durability of samples made of C45 steel. Three types of samples with elliptical defects were subjected...
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Numerical and experimental investigation of guided ultrasonic wave propagation in non-uniform plates with structural phase variations
PublicationThe article presents the results of numerical and experimental investigations of guided wave propagation in aluminum plates with variable thickness. The shapes of plate surfaces have been specially designed and manufactured using a CNC milling machine. The shapes of the plates were defined by sinusoidal functions varying in phase shift, which forced the changes in thickness variability alongside the propagation path. The main aim...
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Synthesis and structural characterization of bio-based bis(cyclic carbonate)s for the preparation of non-isocyanate polyurethanes
PublicationBio-based cyclic carbonates are of significant research interest as monomers for non-isocyanate polyurethane (NIPU) synthesis. This research describes the synthesis of a series of five-membered bis(cyclic carbonate)s using bio-based polyether polyols (PO3G) with different molecular weights (250, 650 and 1000 g mol−1) and carbon dioxide as green feedstocks. The utilization of CO2 as a source of carbon in the chemical reaction is...
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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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Blue-dye intraoperative sentinel lymph node mapping in early non-small cell lung cancer
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Non-ribosomal peptides produced by Planktothrix agardhii from Siemianówka Dam Reservoir SDR (northeast Poland)
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Effect of Electron Beam Power Density on the Structure of Titanium Under Non-Vacuum Electron-Beam Treatment
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Advancement of Non-Newtonian Fluid with Hybrid Nanoparticles in a Convective Channel and Prabhakar’s Fractional Derivative—Analytical Solution
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Effect of Thermal Treatment at Inert Atmosphere on Structural and Magnetic Properties of Non-stoichiometric Zinc Ferrite Nanoparticles
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