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Search results for: QUANTUM CHEMICAL SIMULATIONS
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Characterization of the Physical, Chemical, and Adsorption Properties of Coal-Fly-Ash–Hydroxyapatite Composites
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Identification of Novel Chemical Scaffolds Inhibiting Trypanothione Synthetase from Pathogenic Trypanosomatids
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Scaffolds Loaded with Dialdehyde Chitosan and Collagen—Their Physico-Chemical Properties and Biological Assessment
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Description of plants and assessment of chemical properties of three species from the Amelanchier genus
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Effect of substrate type on the field performance and chemical composition of highbush blueberry cv.Patriot
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Syntheses, structures and chemical properties of unsaturated oligo(alkylene-ester-ether)diols
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Anion recognition by phosphonium calix[4]arens: synthesis and physico-chemical studies
Publicationp-tert-butylcalix[4]arenes in the cone conformation, di-and tetra substituted at the narrow rim with charged phosphonium groups have been synthesies and characterised.
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Effect of chemical composition and microstructure on mechanical properties of BA1055 bronze sand castings.
PublicationW pracy wykazano, że nawet małe zmiany w składzie chemicznym brązu aluminiowego BA1055 mają istotny wpływ na strukturę i właściwości mechaniczne odlewów. Określono wpływ wydzieleń międzymetalicznej fazy κ na właściwości odlewów z brązu BA1055 stosowanego na pędniki okrętowe.
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Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations
PublicationEdaravone, acting as a cerebral protective agent, is administered to treat acute brain infarction. Its poor solubility is addressed here by means of optimizing the composition of the aqueous choline chloride (ChCl)-based eutectic solvents prepared with ethylene glycol (EG) or glycerol (GL) in the three different designed solvents compositions. The slurry method was used for spectroscopic solubility determination in temperatures...
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Schemes of transmission of classical information via quantum channels with many senders: Discrete- and continuous-variable cases
PublicationSuperadditivity effects in the classical capacity of discrete multiaccess channels and continuous variable (CV) Gaussian MACs are analyzed. Several examples of the manifestation of superadditivity in the discrete case are provided, including, in particular, a channel which is fully symmetric with respect to all senders. Furthermore, we consider a class of channels for which input entanglement across more than two copies of the...
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Chemical pollution and toxicity of water samples from stream receiving leachate from controlled municipal solid waste (MSW) landfill
PublicationThe present study was aimed to determine the impact of municipal waste landfill on the pollution level of surface waters, and to investigate whether the choice and number of physical and chemical parameters monitored are sufficient for determining the actual risk related to bioavailability and mobility of contaminants. In 2007–2012, water samples were collected from the stream flowing through the site at two sampling locations,...
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Towards Temperature Dependent Coarse-grained Potential of Side-chain Interactions for Protein Folding Simulations
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UNRES server for physics-based coarse-grained simulations and prediction of protein structure, dynamics and thermodynamics
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Measurements of glucose content in scattering media with time-of-flight technique: comparison with Monte Carlo simulations.
PublicationZbadano możliwości pomiaru koncentracji glukozy w materiale silnie rozpraszającym światło z wykorzystaniem techniki czasu przelotu. Badania przeprowadzono wykorzystując ''Intralipid'' będącym fantomem tkanki. Stężenie glukozy wynosiło 100, 200, 300, 500, 1000, 2000,4000 lub 8000 mg/dl. Wyniki pomiarów porównano z wynikami uzyskanymi na drodze modelowania matematycznego.
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Experimental and numerical simulations of flow and heat transfer in heatexchanger elements using liquid crystal thermography.
PublicationPrzedstawienie koncepcji badań eksperymentalnych i numerycznych oraz ich wyników podczas wymiany ciepła w modelach klasycznych i płytowych wymienników ciepła w warunków przepływów przejściowych i turbulentnych.
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FEM simulations applied to the failure analysis of RC structure under the influence of municipal sewage pressure
PublicationThe paper discusses a failure mechanism of reinforced concrete (RC) structure with steel cover that failed under the influence of municipal sewage pressure. To explain the reasons of failure, in-situ measurements, laboratory experiments and comprehensive Finite Element Method (FEM) computations were performed. Non-destructive in-situ scanning tests were carried out to determine quantity and cover thickness of embedded reinforcement...
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Approximate analytical boundary conditions for efficient finite difference frequency domain simulations in cylindrical coordinates
PublicationW artykule zaprezentowano prostą technikę analizy rezonatora otwartego. Algorytm łączy w sobie metodę różnic skończonych i rozwinięć funkcyjnych , umożliwiając implementację warunków brzegowych symulujących otwartą przestrzeń. Metoda testowana była w analizie rezonatorów o różnych wymiarach,a otrzymane wyniki dobrze zgadzały się z rezultatami innych metod.
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Simulations of freshwater lens recharge and salt/freshwater interfaces using the HYDRUS and SWI2 packages for MODFLOW
PublicationThe paper presents an evaluation of the combined use of the HYDRUS and SWI2 packages for MODFLOW as a potential tool for modeling recharge in coastal aquife rs subject to saltwater intrusion. The HYDRUS package for MODFLOW solves numerically the one-dimensional form of the Richards equation describing water flow in variably- saturated media. The code computes groundwater recharge to or...
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Improved-Efficacy EM-Based Antenna Miniaturization by Multi-Fidelity Simulations and Objective Function Adaptation
PublicationThe growing demands for integration of surface mount design (SMD) antennas into miniatur-ized electronic devices have been continuously imposing limitations on the structure dimen-sions. Examples include embedded antennas in applications such as on-board devices, picosatel-lites, 5G communications, or implantable and wearable devices. The demands for size reduction while ensuring a satisfactory level of the electrical and field...
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Comparison of Absorbed and Intercepted Fractions of PAR for Individual Trees Based on Radiative Transfer Model Simulations
PublicationThe fraction of absorbed photosynthetically active radiation (fAPAR) is a key parameter for estimating the gross primary production (GPP) of trees. For continuous, dense forest canopies, fAPAR, is often equated with the intercepted fraction, fIPAR. This assumption is not valid for individual trees in urban environments or parkland settings where the canopy is sparse and there are well-defined tree crown boundaries. Here, the distinction...
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FE-simulations of dynamic shear localization in granular bodies using an Arbitrary Lagrangian-Eulerian formulation.
PublicationW artykule przedstawiono wyniki symulacji lokalizacji odkształceń w materiałach granulowanych. Obliczenia wykonano przy zastosowaniu nielokalnego modelu hipoplastycznego dla 2 różnych problemów: sciskania dwuosiowego i przepływu silosowego. W obliczeniach wykorzystano sformułowanie ALE.
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Rhythm and Colours of the Angles
PublicationABSTRACT The game of space was and still is a crucial aspect of visual arts. The aim of this study is to examine how the arrangement of hues, rhythms and angles of various polygons can create an impression of depth and movement on a flat surface. The so-called Penrose tiling and Ulam's spiral are mathematical models that have been applied for the painting experiment. There is a vast amount of evidence gathered over the ages that...
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The influence of amorphous macrodiol, diisocyanate type and l-ascorbic acid modifier on chemical structure, morphology and degradation behavior of polyurethanes for tissue scaffolds fabrication
PublicationStudies described in this work were related to the bulk synthesis and characterization of polyurethanes (PURs) obtained with the use of cyclic 4,4′-methylene bis(cyclohexyl isocyanate) (HMDI) or linear 1,6-hexamethylene diisocyanate (HDI), amorphous α,ω-dihydroxy(ethylene-butylene adipate) macrodiol (PEBA), 1,4-butandiol (BDO) chain extender and dibutyltin dilaurate (DBTDL) catalyst. Obtained PURs were modified with l-ascorbic...
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Implementation of Molecular Dynamics and Its Extensions with the Coarse-Grained UNRES Force Field on Massively Parallel Systems: Toward Millisecond-Scale Simulations of Protein Structure, Dynamics, and Thermodynamics
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From ashes to porous hierarchical nanocarbon electrode: Upcycling secondary waste materials through self-catalytic chemical vapour deposition
PublicationMetal and metal oxide particles are abundant in various ash-based wastes. Utilizing these as catalyst sources for the fabrication of carbon nanomaterials could present a valuable approach to reduce our reliance on non-renewable and costly catalyst sources, thereby facilitating large-scale nanomaterial production. In this context, secondary waste materials (SWMs) are by-products resulting from the (complete or partial) combustion...
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Exactly solvable model of two trapped quantum particles interacting via finite-range soft-core interactions
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High-electric-field quantum yield roll-off in efficient europium chelates-based light-emitting diodes
PublicationSkonstruowano dwuwarstwowe organiczne diody EL, w których warstwa transportująca dziury była domieszkowana organicznymi kompleksami europu. Maksymalna kwantowa wydajność świecenia takich diod osiągała w polu elektrycznym 1MV/cm wartość 5% foton/elektron. Wysokopolowy spadek kwantowej wydajności świecenia zinterpretowano na gruncie modelu Onsagera dysocjacji stanów emitujących.
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Core/Shell Quantum Dots Encapsulated in Biocompatible Oil-Core Nanocarriers as Two-Photon Fluorescent Markers for Bioimaging
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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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Chemical-Assisted Mechanical Lapping of Thin Boron-Doped Diamond Films: A Fast Route Toward High Electrochemical Performance for Sensing Devices
PublicationThere is an urgent need for an effective and economically viable increase in electrochemical performance of boron-doped diamond (BDD) electrodes that are used in sensing and electrocatalytic applications. Specifically, one must take into consideration the electrode heterogeneity due to nonhomogenous boron-dopant distribution and the removal of sp2 carbon impurities saturating the electrode, without interference in material integrity....
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Chemical and Mechanical Pressure-Induced Photoluminescence Tuning via Structural Evolution and Hydrostatic Pressure
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Analysis of the application of selected physico-chemical methods in eliminating odor nuisance of municipal facilities
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The Tribological, Physico-Chemical and Rheological Properties of Lubricating Grease Produced on Epoxy Resin Base
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Physico-chemical properties of three-component mixtures based on chitosan, hyaluronic acid and collagen
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Changes in Chemical Composition and Accumulation of Cryoprotectants as the Adaptation of Anholocyclic Aphid Cinara tujafilina to Overwintering
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On the Formation of Single-Walled Carbon Nanotubes in Pulsed-Laser-Assisted Chemical Vapor Deposition
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Estimation of the environmental risk posed by landfills using chemical, microbiological and ecotoxicological testing of leachates
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Soil chemical properties affect the reaction of forest soil bacteria to drought and rewetting stress
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Effect of chemical composition on corrosion and wear behaviour of the composite Ni-Fe-Al2O3 coatings.
PublicationPrzedstawiono wyniki badań powłoki kompozytowej otrzymanej przez osadzanie katodowe galwaniczne w roztworze zawierającym sole niklu, żelaza oraz cząstki ceramiki Al2O3 o różnej wielkości i stężeniu. Wykazano, że charakterystyka ceramiki posiada wpływ na szybkość korozji i zużycia ściernego. W szczególności, zawartość ceramiki wpływa dodatnio na odporność na zużycie ścierne, ale nieco obniża odporność na zużycie korozyjne.
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Structural, physico-chemical and antioxidant characteristics of 2,2′-bipyridyl(iminodiacetato)oxidovanadium(IV) dihydrate
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Offal Chemical Composition from Veal, Beef, and Lamb Maintained in Organic Production Systems
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Effects of stressful physico-chemical factors on the fitness of the plant pathogenic bacterium Dickeya solani
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High resolution model for assessment of contamination by chemical warfare agents dumped in the Baltic Sea
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Chemical modification of natural immunomodulators tuftsin and muramyl dipeptide significantly influence their biological activity
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BelBuk System—Smart Logistics for Sustainable City Development in Terms of the Deficit of a Chemical Fertilizers
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Chemical Composition and Antioxidant Properties of Powders Obtained from Different Plum Juice Formulations
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Effect of chemical structure and deposition method on optical properties of polyazomethines with alkyloxy side groups
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Chemical recycling of plastic waste as a mean to implement the circular economy model in the European Union
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Decision Support System to Improve the Effectiveness of Chemical Control Against Cutworms in Sugar Beet
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Chemical composition of edible aerial parts of meadow bistort (Persicaria bistorta (L.) Samp.)
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