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Search results for: computational chemical physics
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Chemical characterization of dew water collected in different geographic regions of Poland
PublicationOkreślono 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
PublicationArtykuł 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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Chemical and thermal stability of core-shelled magnetite nanoparticles and solid silica
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Chemical characterization of dew water collected in different geographic regions of Poland
PublicationPrzedstawiono 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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Evaluation of Chemical Changes in Laboratory-Induced Colistin-Resistant Klebsiella pneumoniae
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Quality Assurance and Quality Control in the Analytical Chemical Laboratory: A Practical Approach.
PublicationNowe 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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Polylactide Films with the Addition of Olive Leaf Extract—Physico-Chemical Characterization
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Application of Chemical Sensors and Olfactometry Method in Ecological Audits of Degraded Areas
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Application of Coordination Compounds with Transition Metal Ions in the Chemical Industry—A Review
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Arsenic concentrations in Baltic Sea sediments close to chemical munitions dumpsites
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Influence of chemical composition of amide block on the thermal properties and structure of terpolymers
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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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Polymer films based on silk fibroin and collagen - the physico-chemical properties
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Improving of Cherry Fruit Quality and Bearing Regularity by Chemical Thinning with Fertilizer
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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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Preliminary studies of the chemical composition and cytotoxic activity of Hottonia palustris herb
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Application of electrochemical sensors and sensor matrixes for measurement of odorous chemical compounds
PublicationIn 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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Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals
PublicationGlobal 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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ELECTRICAL CONDUCTIVITY AND pH IN SURFACE WATER AS TOOL FOR IDENTIFICATION OF CHEMICAL DIVERSITY
PublicationIn 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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Chemical Aspects of Biological Activity of Isothiocyanates and Indoles, the Products of Glucosinolate Decomposition
PublicationThere 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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Chemical analysis of low carbon content coals and their applications as dye adsorbent
PublicationCoal 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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A Chemical Recognition Element for Lithium Ions Based on Optical Electronic Absorption.
PublicationOtrzymano 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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A Molecular dynamics study of the influence of chemical reduction on the structure of amorphous germania
PublicationPraca 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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Biological fluids as a source of information on the exposure of man to envinonmental chemical agents.
PublicationWiele 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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Investigations of dissimilar stainless steels welded joints for chemical tankers construction
PublicationArtykuł 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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FROM HARVESTING TO DISTILLATION - EFFECT OF ANALYTICAL PROCEDURES ON THE YIELD AND CHEMICAL COMPOSITION OF RHODODENDRON TOMENTOSUM (LEDUM PALUSTRE) ESSENTIAL OIL
PublicationRhododendron 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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The impact of interactions between polyphenolic antioxidants on the redox-related chemical and biological properties of their mixtures – the extension of food synergy concept.
PublicationThe 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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Ellipsometric investigation of nitrogen doped diamond thin films grown in microwave CH4/H2/N2 plasma enhanced chemical vapor deposition
PublicationThe influence of N2 concentration (1%–8%) in CH4/H2/N2 plasma on structure and optical properties of nitrogen doped diamond (NDD) films was investigated. Thickness, roughness, and optical properties of the NDD films in the VIS–NIR range were investigated on the silicon substrates using spectroscopic ellipsometry. The samples exhibited relatively high refractive index (2.6 6 0.25 at 550 nm) and extinction coefficient (0.05 6 0.02...
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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
PublicationThermoplastic 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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The influence of chemical composition of amide block on the thermal properties and structure of terpoly(ester-b-ether-b-amide) elastomers
PublicationMultiblock terpolymers-(PBT-b-PTMO-b-PA12,10)(n)- constituting the polymer systems, in which one of the three blocks (PBT) does not dissolve in PA12,10 block (hard phase) and, depending on its molecular weight is slightly soluble in PTMO block (soft phase), have been obtained. The DSC method was applied to investigate the thermal properties of these polymers and it was found that PBT block acts as an element that produces stiffness...
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Relationship between Chemical Structure and Biological Activity Evaluated In Vitro for Six Anthocyanidins Most Commonly Occurring in Edible Plants
PublicationNumerous studies have provided evidence that diets rich in anthocyanins show a broad spectrum of health benefits. Anthocyanins in nature are usually found in the form of glycosides. Their aglycone forms are called anthocyanidins. The chemical structure of anthocyanins is based on the flavylium cation, but they differ in the position and number of substituents. However, the bioactives and foods that contain them are frequently treated...
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Chemical Composition of Atmospheric Air in Nemoral Scots Pine Forests and Submountainous Beech Forests: The Potential Region for the Introduction of Forest Therapy
PublicationStudies show that forests are one of the main recreational destinations. This can be explained by their beneficial effects on the health of their visitors, which can be attributed to compounds from the terpene group. The aim of this research was to determine the chemical composition of air in the interiors of Nemoral Scots pine forests and submountainous beech forests, with the determination of compounds of the terpene group. Samples...
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The effect of Fe on chemical stability and oxygen evolution performance of high surface area SrTix-1FexO3-δ mixed ionic-electronic conductors in alkaline media
PublicationDevelopment of environmentally friendly, high performing oxygen evolution reaction (OER) catalysts is an important research challenge. In this work, iron doped strontium titanates with a general formula SrTi1-xFexO3-δ (x = 0.35, 0.50, 0.70, 0.90, and 1.00) denoted as STFx, were synthesized via a solid state reaction technique and characterized in terms of oxygen evolution reaction electrocatalysis in an alkaline electrolyte (0.1...
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The Metal-Free Regioselective Deuteration of 2-Methylquinolin-8-ol and 2,5-Dimethylquinolin-8-ol, Spectroscopic and Computational Studies
PublicationAbstract: Aim and Background: Introducing deuterium to a molecule is of interest to a wide variety of research, including investigation of reaction mechanisms or kinetics, analysis of drug metabolism, structural elucidation of molecules, and syntheses of isotopically labeled materials used for NMR spectroscopy and medicinal research. Objective: The transition-metal-free regioselective deuteration of 2-methylquinolin-8-ol...
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Inhibiting Activity of HIV-1: Protease, Reverse Transcriptase and Integrase All Together by Novel Compounds Using Computational Approaches
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Computational simulations of concrete behaviour under dynamic conditions using elasto-visco-plastic model with non-local softening
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Computational simulations of concrete behaviour under dynamic conditions using elasto-visco-plastic model with non-local softening.
PublicationW artykule przedstawiono wyniki obliczeniowych symulacji zachowania betonu w warunkach dynamicznych stosując sprężysto-lepko-plastyczny model z nielokalnym osłabieniem. Wykonano obliczenia dla ściskania jednoosiowego, rozciągania jednoosiowego i zginania. Dla dużych prędkości obciążenia uwzględniono fragmentację materiału. Wyniki porównano z doswiadczeniami.
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Simple Physics-Based Analytical Formulas for the Potentials of Mean Force for the Interaction of Amino Acid Side Chains in Water. IV. Pairs of Different Hydrophobic Side Chains
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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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The Impact of Effective Microorganisms on Flesh Color and Chemical Composition of Raw Potato Tubers
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Influence of Hydrogenation on Morphology, Chemical Structure and Photocatalytic Efficiency of Graphitic Carbon Nitride
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Syntheses, structures and chemical properties of unsaturated oligo(alkylene-ester-ether)diols
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Uncertainty in maritime risk analysis: Extended case study on chemical tanker collisions
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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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Scaffolds Loaded with Dialdehyde Chitosan and Collagen—Their Physico-Chemical Properties and Biological Assessment
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The Use of Chemical Sensors to Monitor Odour Emissions at Municipal Waste Biogas Plants
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Solvent effects on the nitrogen NMR chemical shifts in 1-methylazoles – a theoretical study
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Theoretical analysis of solvent effects on nitrogen NMR chemical shifts in oxazoles and oxadiazoles
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