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Wyniki wyszukiwania dla: QUANTUM CHEMICAL SIMULATIONS
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In silico study on the effects of carbonyl groups on chemical equilibrium of reactions with a polar product occurring under confinement in pores of activated carbons
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Application of dispersive liquid - liquid microextraction for determination of pesticides from various chemical groups in water samples
PublikacjaPesticides are a global risk because they move with the wind, rain and sea currents from other regions, which makes getting to places which were never used before. Their presence was detected in all types of water circulating in the ecosystem, which is an easy source of exposure to life and health of all living organisms. Currently, it is considered one of the most dangerous and toxic pollutants, which fate and function is still...
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Synthesis, Chemical Characterization and Multiscale Biological Evaluation of a dimericcRGD Peptide for Targeted Imaging of αVβ3 Integrin Activity
PublikacjaCyclic peptides containing the Arg-Gly-Asp (RGD) sequence have been shown to specifically bind the angiogenesis biomarker α V β3 integrin. We report the synthesis, chemical characterization, and biological evaluation of two novel dimeric cyclic RGD-based molecular probes for the targeted imaging of α V β3 activity (a radiolabeled version, 64Cu-NOTA-PEG4-cRGD2, for PET imaging, and a fluorescent version, FITC-PEG4-cRGD2, for in...
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Accelerated Gradient-Based Optimization of Antenna Structures Using Multi-Fidelity Simulations and Convergence-Based Model Management Scheme
PublikacjaThe importance of numerical optimization has been steadily growing in the design of contemporary antenna structures. The primary reason is the increasing complexity of antenna topologies, [ a typically large number of adjustable parameters that have to be simultaneously tuned. Design closure is no longer possible using traditional methods, including theoretical models or supervised parameter sweeping. To ensure reliability, optimization...
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Reduced-cost optimization-based miniaturization of microwave passives by multi-resolution EM simulations for internet of things and space-limited applications
PublikacjaStringent performance specifications along with constraints imposed on physical dimensions, make the design of contemporary microwave components a truly onerous task. In recent years, the latter demand has been growing in importance, with the innovative application areas such as Internet of Things coming into play. The need to employ full-wave electromagnetic (EM) simu-lations for response evaluation, reliable yet CPU heavy, only...
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Interactions between polyphenolic antioxidants quercetin and naringenin dictate the distinctive redox-related chemical and biological behaviour of their mixtures
PublikacjaFood synergy concept is suggested to explain observations that isolated antioxidants are less bioactive than real foods containing them. However, mechanisms behind this discrepancy were hardly studied. Here, we demonstrate the profound impact of interactions between two common food flavonoids (individual: aglycones quercetin—Q and naringenin—N− or their glycosides rutin—R and naringin—N+ vs. mixed: QN− and RN+) on their electrochemical...
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Tribological Properties of Ni-P/Si3N4 Nanocomposite Layers Deposited by Chemical Reduction Method on Aluminum Alloy AW-7075
PublikacjaThe article presents the results of tribological tests of Ni-P/Si3N4 nanocomposite and Ni-P nickel layers deposited on the AW-7075 aluminum alloy by chemical reduction method, and the AW-7075 alloy without coating. Nanocomposite layers were produced using Si3N4 siliconnitride in the form of a polydisperse powder whose particle sizes ranged from 20 to 25 nm. The influence of the content of the dispersion phase layer material on...
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Dissolved and colloidal organic nitrogen removal from WWTP effluents and reject waters using physical-chemical processes
PublikacjaFour physical-chemical processes were compared in terms of the efficiencies of dissolved and colloidal organic nitrogen (DON and CON) removal from the secondary effluents (SE) and reject water from full-scale biological nutrient removal activated sludge systems. Adsorption on activated carbon was most efficient and allowed to remove from the SE up to 80% and 100% of DON and CON, respectively. High efficiencies of DON removal from...
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Corrosion Inhibition of Aluminium Alloy AA6063-T5 by Vanadates: Local Surface Chemical Events Elucidated by Confocal Raman Micro-Spectroscopy
PublikacjaChemical interactions between aqueous vanadium species and aluminium alloy AA6063-T5 were investigated in vanadate-containing NaCl solutions. Confocal Raman and X-ray photoelectron spectroscopy experiments were utilised to gain insight into the mechanism of corrosion inhibition by vanadates. A greenish-grey coloured surface layer, consisting of V+4 and V+5 polymerized species, was seen to form on the alloy surface, especially on...
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Quality Assurance and Quality Control in the Analytical Chemical Laboratory: A Practical Approach.
PublikacjaNowe opracowanie książkowe z zakresu QA/QC to praktyczny podręcznik zarówno dla studentów jak i pracowników laboratoriów. Opisano systemu jakości wyników pomiarów analitycznych i poszczególnych jego składników: spójności pomiarowej, niepewności pomiaru, walidacji procedury analitycznej, materiałów odniesienia i badań międzylaboratoryjnych. Opisano i przedstawiono narzędzia statystyczne służące do obliczania parametrów walidacyjnych,...
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Preliminary studies of the chemical composition and cytotoxic activity of Hottonia palustris herb
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Chemical characterization of dew water collected in different geographic regions of Poland
PublikacjaOkreślono poziomy stężeń składników śladowych obecnych w próbkach rosy zebranych na terenach wyraźnie różniących się pod względem położenia geograficznego jak również poziomem antropopresji. Próbki rosy były zbierane na terenie ośmiu stacji pomiarowych w cyklu dobowym w okresie od sierpnia 2004 do listopada 2006 roku. W zależności od położenia miejsc zbierania próbek oraz charakteru tła emisji zanieczyszczeń dokonano podziału na...
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Ecotoxicity and chemical sediment data classification by the useof self-organising maps
PublikacjaArtykuł dotyczy przedstawiania nowej interpretacji szacowania jakości osadów. To oryginalne podejście bada powiązania między parametrami ekotoksyczności (ostrej i chronicznej) i składnikami chemicznymi (zanieczyszczenia takie jak polichlorowane bifenyle, pestycydy, wielopierścieniowe węglowodory aromatyczne, metale ciężkie) próbek osadów Jeziora Turawskiego (Polska) poprzez zastosowanie samoorganizujących się map (SOM) wobec badanego...
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Arsenic concentrations in Baltic Sea sediments close to chemical munitions dumpsites
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Evaluation of Chemical Changes in Laboratory-Induced Colistin-Resistant Klebsiella pneumoniae
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Influence of chemical composition of amide block on the thermal properties and structure of terpolymers
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Polymer films based on silk fibroin and collagen - the physico-chemical properties
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Chemical and thermal stability of core-shelled magnetite nanoparticles and solid silica
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Chemical and magnetic functionalization of graphene oxide as a route to enhance its biocompatibility
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Development of Chemical Tools to Monitor Human Kallikrein 13 (KLK13) Activity
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Application of Coordination Compounds with Transition Metal Ions in the Chemical Industry—A Review
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Exposure status of sea-dumped chemical warfare agents in the Baltic Sea
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Deep sea habitats in the chemical warfare dumping areas of the Baltic Sea
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Application of Chemical Sensors and Olfactometry Method in Ecological Audits of Degraded Areas
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Improving of Cherry Fruit Quality and Bearing Regularity by Chemical Thinning with Fertilizer
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Polylactide Films with the Addition of Olive Leaf Extract—Physico-Chemical Characterization
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Investigations of dissimilar stainless steels welded joints for chemical tankers construction
PublikacjaArtykuł przedstawia właściwości mechaniczne złączy różnoimiennych stali typu duplex oraz austenitycznej typu 316L otrzymanych za pomocą spawania automatycznego łukiem krytym. Wykazano możliwość wykorzystania wysokowydajnej metody SAW w miejsce dotychczas stosowanych metod GTAW i GMAW do spawania blach zbiorników statków do przewozu chemikaliów.
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A Chemical Recognition Element for Lithium Ions Based on Optical Electronic Absorption.
PublikacjaOtrzymano próbki kserożeli techniką zol-żel. Otrzymane materiały zastosowano do konstrukcji czujników optycznych. Rolę elementu rozpoznającego w uzyskanych próbkach pełnią chromogeniczne etery koronowe zawierające w makro pierścieniu dwie grupy azowe oraz resztę fenolu. W obecności soli metali I grupy układ u okresowego obserwowano zmiany w widmach absorpcyjnych. Dla matrycy zawierającej jako materiał czujnikowy 21-członową...
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Biological fluids as a source of information on the exposure of man to envinonmental chemical agents.
PublikacjaWiele związków (min. lotne związki chlorowcoorganiczne, metale) ma szkodliwy wpływ na tkanki i narządy organizmu ludzkiego, wywołując nieodwracalne zmiany chorobowe. W celu określenia zagrożenia zawodowego coraz częściej wykonuje się pomiar stężeń substancji chemicznych i ich metabolitów w płynach biologicznych - moczu, krwi, rzadziej w mleku matki, żółci, ślinie, czy też spermie. Aby oznaczyć poziomy tych stężeń, pobrane próbki...
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A Molecular dynamics study of the influence of chemical reduction on the structure of amorphous germania
PublikacjaPraca poświęcona jest badaniom struktury blisko- i średniozasięgowej redukowanego amorficznego tlenku germanu o składzie 1Ge 1GeO2 za pomocą symulacji dynamiczno-molekularnych. Symulacje MD realizowano w zespole mikrokanonicznym (NVE), z wykorzystaniem dwuciałowego potencjału oddziaływania miedzyatomowego Borna-Mayera-Hugginsa. Wyraźnie widoczna tendencja do aglomeracji neutralnych atomów Ge została porównana z tendencją do aglomeracji...
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ELECTRICAL CONDUCTIVITY AND pH IN SURFACE WATER AS TOOL FOR IDENTIFICATION OF CHEMICAL DIVERSITY
PublikacjaIn the present study, the creeks and lakes located at the western shore of Admiralty Bay were analysed. The impact of various sources of water supply was considered, based on the parameters of temperature, pH and specific electrolytic conductivity (SEC25). All measurements were conducted during a field campaign in January-February 2017. A multivariate dataset was also created and a biplot of SEC25 and pH of the investigated waters...
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Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals
PublikacjaGlobal reactivity descriptors of isopropyl acetate (IPA) and thermo-kinetic aspects of its oxidation via OH radicals have been studied. Transition state theory (TST) was utilized to estimate the bimolecular rate constants. Ten oxidation pathways have been investigated, and all of them are exothermic. The potential energy diagram has been sketched using different pre- and post-reactive complexes for all reaction pathways. Rate coefficient...
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Chemical characterization of dew water collected in different geographic regions of Poland
PublikacjaPrzedstawiono wyniki badań składu chemicznego próbek rosy zebranych na terenie Polski w okresie od 2004 do 2006 roku na terenach: rolniczym (Wrocław, Dziemiany), miejskim w strefie wybrzeża (Gdańsk, Gdynia, Sopot), miejskim, położonym poza strefą wybrzeża (Bytów, Kraków, Mława). Próbki rosy badano w celu uzyskania informacji o składzie jakościowym i ilościowym. Celem badań było dostarczenie informacji o składzie chemicznym (i wybranych...
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Chemical analysis of low carbon content coals and their applications as dye adsorbent
PublikacjaCoal is primarily a fuel material but lately it has been utilized as an adsorbent for removing toxic metal ions. However, its usage for removing organic pollutants is not well studied. We report here a systematic study on the use of coal samples of varying carbon contents as adsorbents for removing Basic Blue 41 as a model cationic dye. The coal samples were collected from coal mines and were thoroughly characterized. The concentrations...
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Chemical Aspects of Biological Activity of Isothiocyanates and Indoles, the Products of Glucosinolate Decomposition
PublikacjaThere is growing evidence that cancer chemoprevention employing natural, bioactive compounds may halt or at least slow down the different stages of carcinogenesis. A particularly advantageous effect is attributed to derivatives of sulfur-organic phytochemicals, such as glucosinolates (GLs) synthesized mainly in Brassicaceae plant family. GLs are hydrolysed enzymatically to bioactive isothiocyanates (ITC) and indoles, which exhibit strong...
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Application of electrochemical sensors and sensor matrixes for measurement of odorous chemical compounds
PublikacjaIn this paper describes the principle of operation of the electrochemical sensors and the sensor matrixes comprised of electrochemical sensors intended for measurement of odorous compounds. Critical comparison of these sensors’ advantages and disadvantages has been made. The fields of economy contributing to release of odours and the potential sources of their emission have been identified. Commercially available electrochemical...
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Mitigation effect of face shield to reduce SARS-CoV-2 airborne transmission risk: Preliminary simulations based on computed tomography
PublikacjaWe aimed to develop a model to quantitatively assess the potential effectiveness of face shield (visor) in reducing airborne transmission risk of the novel coronavirus SARS-CoV-2 during the current COVID-19 pandemic using the computational fluid dynamics (CFD) method. The studies with and without face shield in both an infected and healthy person have been considered in indoor environment simulation. In addition to the influence...
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Mitigation effect of face shield to reduce SARS-CoV-2 airborne transmission risk: Preliminary simulations based on computed tomography
PublikacjaWe aimed to develop a model to quantitatively assess the potential effectiveness of face shield (visor) in reducing airborne transmission risk of the novel coronavirus SARS-CoV-2 during the current COVID-19 pandemic using the computational fluid dynamics (CFD) method. The studies with and without face shield in both an infected and healthy person have been considered in indoor environment simulation. In addition to the influence...
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The impact of interactions between polyphenolic antioxidants on the redox-related chemical and biological properties of their mixtures – the extension of food synergy concept.
PublikacjaThe results of studies indicate that chemopreventive efficiency of isolated phytochemicals is lower than that of polyphenol-rich foods. This discrepancy has been ascribed to the food synergy concept that assumes additive or even synergistic influence of different food ingredients on human health. The results presented in the dissertation made it possible to propose an alternative and innovative explanation of these observations. The...
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FROM HARVESTING TO DISTILLATION - EFFECT OF ANALYTICAL PROCEDURES ON THE YIELD AND CHEMICAL COMPOSITION OF RHODODENDRON TOMENTOSUM (LEDUM PALUSTRE) ESSENTIAL OIL
PublikacjaRhododendron tomentosum possesses the anti-inflammatory, analgesic and antimicrobial properties, determined by the chemical composition of its essential oil. The effects of place (Miszewko, Lubichowo) and time of harvesting (June, November) as well as drying (air-drying, oven-drying, freeze-drying) and isolation (in Deryng, Clevenger and Likens-Nickerson apparatus) procedures on the yield and quality of R. tomentosum essential...
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Physics-Based Potentials for the Coupling between Backbone- and Side-Chain-Local Conformational States in the United Residue (UNRES) Force Field for Protein Simulations
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Bound entanglement maximally violating Bell inequalities: quantum entanglement is not fully equivalent to cryptographic security
PublikacjaW pracy pokazano, że czterokubitowy stan o splątaniu związanym może maksymalnie łamać prostą nierówność Bella podobną do standardowej nierówności CHSH. Prostota rozważanego układu oraz odporność splątania sprawiają, że łamanie to jest obiecujące dla współczesnej technologii eksperymentalnej. Z drugiej strony, splątanie tego stanu nie pozwala na destylację bezpiecznego klucza kryptograficznego, zatem ani splątanie, ani maksymalne...
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Excimer-based red-infrared organic light emitting diodes with very high quantum efficiency
PublikacjaW pracy opisano konstrukcję wydajnej organicznej ekscymerowej diody EL emitującej światło czerwone i podczerwone z wykorzystaniem organicznego kompleksu platyny.
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Color prediction from first principle quantum chemistry computations: a case of alizarin dissolved in methanol
PublikacjaThe electronic spectrum of alizarin (AZ) in methanol solution was measured and used as reference data for color prediction. The visible part of the spectrum was modelled by different DFT functionals within the TD-DFT framework. The results of a broad range of functionals applied for theoretical spectrum prediction were compared against experimental data by a direct color comparison. The tristimulus model of color expressed in terms...
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Effect of selective doping on the spatial dispersion of donor-induced quantum dots in Si nanoscale transistors
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Ab Initio Analysis of a Quantum Dot Induced by a Local External Potential in a Semiconducting Carbon Nanotube
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Absolute Configuration Determination by Quantum Mechanical Calculation of Chiroptical Spectra: Basics and Applications to Fungal Metabolites
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Classical to Path-Integral Adaptive Resolution in Molecular Simulation: Towards a Smooth Quantum-Classical Coupling
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Mater-Bi/Brewers’ Spent Grain Biocomposites—Novel Approach to Plant-Based Waste Filler Treatment by Highly Efficient Thermomechanical and Chemical Methods
PublikacjaThermoplastic starch (TPS) is a homogenous material prepared from native starch and water or other plasticizers subjected to mixing at a temperature exceeding starch gelatinization temperature. It shows major drawbacks like high moisture sensitivity, poor mechanical properties, and thermal stability. To overcome these drawbacks without significant cost increase, TPS could be blended with bio-based or biodegradable polymers and...
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Selection and Setting of an Intelligent Fuzzy Regulator based on Nonlinear Model Simulations of a Helicopter in Hover
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