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Search results for: QUANTUM-CHEMICAL CALCULATIONS
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Multi-residue method for the determination of 16 recently used pesticides from various chemical groups in aqueous samples by using DI - SPME coupled with GC-MS
PublicationA simple and solvent-free multi-residue method has been optimized to determine 16 currently used pesticides from different chemical groups in aqueous samples. The extraction of analytes was carried out with direct immersion solid-phase microextraction (DI-SPME) and for the identification and quantitative determination gas chromatography coupled with mass spectrometry (GC-MS) was applied. Two commonly used adsorbent coatings have...
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Activity Evaluation and Selection of Some Classes of Antibiotics with the use of Semi-Empirical Quantum Mechanics and Quantitative Structure- Activity Relationships Approach
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Valence and ionic lowest-lying electronic states of small esters studied by high resolution vacuum ultraviolet photoabsorption, photoelectron spectroscopy and ab initio calculations
PublicationEsters are an important class of oxygenated volatile organic compounds used in food flavorings, perfumes and other cosmetic products. They are present in fruits and pheromones and are emitted to the atmosphere naturally. Esters are also formed in the atmosphere as a product of the oxidation of ethers. Some of them form poly-molecule chains and are used in plastics. Phosphoesters form DNA backbone, while nitroesters are known for...
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Capacity and pressure calculations in hip joint for periodic stochastic effects. Obliczanie ciśnienia i nośności w stawie biodrowym dla periodycznych stochastycznych efektów.
PublicationPraca przedstawia konkretne wyniki numeryczne wartości ciśnienia i sił nośnych dla hydrodynamicznego smarowania stawu biodrowego człowieka w okresowym ruchu nieustalonym z uwzględnieniem stochastycznie zmiennej wysokości szczeliny stawu przy założeniu, że współpracujące powierzchnie głowy kostnej i panewki są całkowiecie oddzielone od siebie warstwą synowialnej cieczy smarującej. Smarowanie powierzchni stawowych odbywa się tu na...
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A small-signal sound speed and parameter of non-linearity B/Ain a ternary mixture. Examples of calculations of mixture consisting of air, water and water vapor
PublicationZostało wyliczone zaburzenie entropii z dokładnością do członów nieliniowych rzędu drugiego. Jedyne założenie ograniczające, toże para wodna i powietrze są gazami doskonałymi. Ostatecznie,parametr nieliniowości i prędkość fali akustycznej przedstawione jako rodzinę krzywych, zależnych od trzech parametrów. Przedstawiono ilustrację tych zależności.
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Chemical-vapor generation of transition metals through the reaction with tetrahydroborate in recent achievements in analytical atomic spectrometry
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Changes of the concentrations of dissolved chemical compounds migrating into ground water through biogeochemical barriers in an agricultural landscape
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Chemical Profile and Antioxidant Activity of the Kombucha Beverage Derived from White, Green, Black and Red Tea
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Evaluation of Fluoride and Selected Chemical Parameters in Kombucha Derived from White, Green, Black and Red Tea
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Dendrimeric Sulfanyl Porphyrazines: Synthesis, Physico-Chemical Characterization, and Biological Activity for Potential Applications in Photodynamic Therapy
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Sulfonated poly(benzoyl paraphenylene) as a membrane for PEMFC: Ex situ and in situ experiments of thermal and chemical stability
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Polylactide-Based Films with the Addition of Poly(ethylene glycol) and Extract of Propolis—Physico-Chemical and Storage Properties
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Effect of the Concentration of Hop Cone Extract on the Antibacterial, Physico-Chemical and Functional Properties of Adhesive Toilet Cleaners
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Molecular and chemical monitoring of growth and Ochratoxin A biosynthesis of P. verrucosum in wheat stored at different moisture conditions
PublicationDoświadczenie polegało na obserwacji wzrostu P. verrucosum na ziarnach pszenicy, składowanej w różnych warunkach (wilgotność, temperatura) oraz zdolności do produkcji Ochratoksyny A (OTA) przez tę pleśń. Wzrost mierzony był w jednostkach tworzących kolonie (cfu colony forming units). Biosynteza OTA kontrolowana była przy pomocy HPLC, a ekspresja genu otapksPV syntetazy OTA mierzona w czasie przy pomocy odwrotnej transkryptazy...
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Genetic inactivation and chemical inhibition of PARP-1 lead to increased cytotoxicity to antitumor triazoloacridone C-1305
PublicationOkreśliliśmy aktywność cytotoksyczną związku C-1305 wobec komórek z obniżoną aktywnością PARP-1 w wyniku działania inhibitora tego enzymu związku NU1025. Dane wskazują, że w zależności od rodzaju inhibitora topoizomerazy II obniżenie aktywności PARP-1 przez związek NU1025 prowadzi do zwiększenia bądź obniżenia cytotoksyczności tych leków. Działanie NU1025 prowadzi również do re-aktywacji szlaku p53 w komórkach HeLa, czego jak dotąd...
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Synthesis, chemical structure and properties of cross-linked poly(esterourethanes) based on unsaturated oligo(alkyleneester)diols
PublicationW pracy przedstawiono wyniki badań struktury chemicznej i właściwości nienasyconych oligo(alkilenoestro)dioli oraz syntetyzowanych z ich udziałem poli(estrouretanów). Strukturę oligomeroli oraz poliuretanów ustalono w oparciu o wyniki badań FTIR, NMR, analizę elementarną. Właściwości poli(estrouretanów) określono przez pomiary stabilności termicznej, analizę termomechaniczną oraz obliczenia ciężaru cząsteczkowego łańcuchów polimerowych...
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Chemical diffusion and surface exchange in selected Ln–Ba–Sr–Co–Fe perovskite-type oxides
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Chemical treatment of crystalline silicon solar cells as a method of recovering pure silicon from photovoltaic modules
PublicationProducenci modułów PV stosują ogniwa krzemowe, wyprodukowane w różnej technologii, w efekcie czego różnią się one między sobą. Różnorodność dotyczy zarówno modułów PV, wykonanych z ogniw polikrystalicznych jak i monokrystalicznych. Różnice widoczne są zwłaszcza dla kontaktów elektrycznych. Producenci ogniw wykonują metalizację z zastosowaniem past Al, Ag lub przy jednoczesnym użyciu Al/Ag. Proces recyklingu krzemowych ogniw PV...
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Use of Innovative and Advanced Computer Simulations of Chemical Speciation of Heavy Metals in Soils and Other Environmental Samples
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Determination of Chemical Oxygen Demand (COD) at Boron-doped Diamond (BDD) Sensor by Means of Amperometric Technique
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Specific Chemical and Genetic Markers Revealed a Thousands-Year Presence of Toxic Nodularia spumigena in the Baltic Sea
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Chemical composition of shells from red (Strongylocentrotus franciscanum) and green (Strongylocentrotus droeba-chiensis) sea urchin
PublicationThe shells from red and green sea urchins accounted for 47.9 and 40.7% of their body weights, respectively. The red and green sea urchin shells contained 91.08 and 90.77% minerals and 4.06 and 4.99% proteins, respectively. The shells did not contain any chitin. Sea urchin shells had a relatively large amount of naphthoquinone pigments, 121 mg per 100 g in red and 163 mg per 100 g in green species. The small quantities of glucosamine...
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Optimization of Chemical Functionalities of Indole-2-carboxamides To Improve Allosteric Parameters for the Cannabinoid Receptor 1 (CB1)
Publication5-Chloro-3-ethyl-N-(4-(piperidin-1-yl)phenethyl)-1H-indole-2-carboxamide (1; ORG27569) is a prototypical allosteric modulator for the cannabinoid type 1 receptor (CB1). Here, we reveal key structural requirements of indole-2-carboxamides for allosteric modulation of CB1: a critical chain length at the C3-position, an electron withdrawing group at the C5-position, the length of the linker between the amide bond and the phenyl ring...
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Comparison of Chemical Composition and Colour Parameters of Different Mentha Genus Plants Grown under Organic Conditions
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CHANGES IN SELECTED CHEMICAL AND MICROBIOLOGICAL INDICATORS DURING WARM SMOKING PROCESS OF THAWED WHITEFISH (COREGONIS CLUPEAFORMIS)
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Modeling and optimization of chemical-treated torrefaction of wheat straw to improve energy density by response surface methodology
PublicationToday, torrefaction is important technique for extending the potential of biomass for improvement of energy density. The independent variables investigated for torrefaction study were temperature, retention time, acid concentration, and particle size. The experiment was designed by central composite design (CCD) method using design expert (version 11). The three dependent variables were higher heating value (HHV), energy enhancement...
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Peptide conjugates of lactoferricin analogues and antimicrobials—Design, chemical synthesis, evaluation of antimicrobial activity and mammalian cytotoxicity
PublicationEight new peptide conjugates composed of modified bovine lactoferricin truncated analogues (LFcinB) and oneof the three antimicrobials — ciprofloxacin (CIP), levofloxacin (LVX), and fluconazole (FLC) — were synthesized. Four different linkers were applied to connect a peptide and an antimicrobial agent. The FLC-containing peptidic conjugates were synthesized using the “click chemistry” method. This novel approach is reported here...
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Chemical hazard in glacial melt? The glacial system as a secondary source of POPs (in the Northern Hemisphere). A systematic review
PublicationToxicity of compounds belonging to persistent organic pollutants (POPs) iswidely known, and their re-emission from glaciers has been conclusively demonstrated. However, the harmful effects associated with such secondary emissions have yet to be thoroughly understood, especially in the spatial and temporal context, as the existing literature has a clear sampling biaswith the best recognition of sites in the European Alps. In this...
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Chemical characterization of wild populations of Brassica oleracea complex species (n=9) for the content of their bioactive compounds
PublicationThe wild species belonging to Brassica oleracea complex species (n=9) are widespread in the Mediterranean basin and represent the relative species of several vegetable crops, such as broccoli, cauliflower, kale, cabbage. They are characterized by the high level of bioactive compounds, such as glucosinolates (GLSs), known for their benefits for human health. Four accessions were evaluated: B. macrocarpa (BM) from Favignana (Trapani),...
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Chemical composition of Polish propolis and its antiproliferative effect in combination with Bacopa monnieri on glioblastoma cell lines
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Influence of the addition of citric acid on the physico-chemical properties of poly(sorbitol sebacate-co- butylene sebacate)
PublicationThe article presents the results of the physicochemical properties of poly(sorbitol sebacate- co-butylene sebacate) (PSBS) obtained with 0.25; 0.5; 0.75; 1 mol of citric acid (KC). It was shown that PSBS obtained with 0.25 and 0.5 mol KC is characterized by the most optimal mechanical and thermal properties. As a result of the study, it was found that the use of sorbitol and citric acid allows obtaining ester materials with...
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Effect of nanosilver (nAg) on disinfection, growth, and chemical composition of young barley leaves under in vitro conditions
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Rootstock effect on physico-chemical properties and content of bioactive compounds of four cultivars Cornelian cherry fruits
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CANE PRUNING INTENSITY OF VINE AS A SUBSTANTIAL FACTOR INFLUENCING PHYSICO-CHEMICAL ATTRIBUTES OF BERRIES CULTIVAR ‘REGENT’
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The use of gas chromatography combined with chemical and sensory analysis to evaluate nuisance odours in the air and water environment
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Chemical kinetic approach to the mechanism of coupled transport of Cu(II) Ions through bulk liquid membranes
PublicationW celu lepszego zrozumienia transportu jonów miedzi przez ciekłe membrany zaproponowano schemat kinetyczny na poziomie molekularnym oparty o dwie nastepujące po sobie reakcje odwracalne. Zasegurowano uzywając membrany ciekłej o wysokiej polarności i polaryzowalności oraz szybkiego mieszania mozna zwiekszyć wydajnośc transportu.
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Removal of indicator bacteria from treated wastewater using physical and chemical methods. Pilot plant study.
PublicationEven after highly efficient biological processes the effluents from wastewater treatment plants may contain significant number of fecal bacteria, from 104 to 106 CFU/100 mL. Since no standards are set on the bacteriological quality of treated wastewater in Poland the elimination of bacterial contaminants is not a priority in wastewater treatment policy. Thus microbiological hazards become particularly significant in the situation...
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Analysis of chemical composition and hardness of copper alloys = Badania składu chemicznego oraz twardości stopów miedzi
PublicationWykonano analizę składu chemicznego oraz badania twardości stopów miedzi zastosowanych na elementy łożyskowe. Sformułowano wnioski.
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The changes of crosslink density of polyurethanes synthesised with using recycled component. Chemical structure and mechanical properties investigations.
PublicationThis paper aims at the utilisation of glycerolysate (Gly) obtained in polyurethane recycling process by means of crude glycerine, which has in its structure hydroxyl end groups that allow for further processing. Polyurethanes (PUs) were synthesised using prepolymer method with the mixture of neat polyol and glycerolysate, in different ratios, with 4,4-diphenylmethane diisocyanate (MDI). The prepolymer was subsequently extended...
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Zintegrowany system badań zanieczyszczenia środowiska oparty na wykorzystaniu analityki chemicznej i biotestów = Integrated system for assessment of environment quality based on chemical analysis and biotests/Integrated system for assessment of environment quality based on chemical analysis and biotests/
PublicationW ostatnich latach coraz częściej do oceny jakości środowiska wykorzystuje się tzw. narzędzia zintegrowane, czyli połączenie analiz chemicznych z mikrobiotestami. Umożliwić to ma identyfikację potencjalnych źródeł toksyczności w analizowanych próbkach. Niestety, znalezienie wyraźnych korelacji pomiędzy wynikami analiz chemicznych oraz oszacowanymi parametrami toksyczności nie jest prostym zadaniem i nastręcza wiele trudności.
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Comparative study of donor-induced quantum dots in Si nano-channels by single-electron transport characterization and Kelvin probe force microscopy
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Chemical, Aroma and Pro-Health Characteristics of Kaffir Lime Juice—The Approach Using Optimized HS-SPME-GC-TOFMS, MP-OES, 3D-FL and Physiochemical Analysis
PublicationThe study aimed to provide the chemical, aroma and prohealth characteristics of the kaffir lime juice. A procedure using solid-phase microextraction with gas chromatography (SPME-GC-TOFMS) was optimized and validated for the determination of terpenes of kaffir lime. Main physicochemical parameters: pH, vitamin C, citric acid and °Brix were evaluated. Micro- and macro elements were determined using microwave plasma optic emission...
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Recent achievements in chemical hydride generation inductively coupled and microwave induced plasmas with optical emission spectrometry detection
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Estimation of Potential Leakage from Dumped Chemical Munitions in the Baltic Sea Based on Two Different Modelling Approaches
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Changes in chemical composition and oxidative stability of cold-pressed oils obtained from by-product roasted berry seeds
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Physico-Chemical Characterization and Biological Tests of Collagen/Silk Fibroin/Chitosan Scaffolds Cross-Linked by Dialdehyde Starch
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Mobility and bioavailability of mercury in sediments of the southern Baltic sea in relation to the chemical fractions of iron: Spatial and temporal patterns
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Chemical composition and antifungal activity of Chelidonium majus extracts – antagonistic action of chelerythrine and sanguinarine against Botrytis cinerea
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Physico‐chemical and proteolytic changes during cold storage of dry‐cured pork loins with probiotic strains ofLAB
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Chemical Composition and Antimicrobial Activity of Selected Essential Oils against Staphylococcus spp. Isolated from Human Semen
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