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Search results for: QUANTUM-CHEMICAL CALCULATIONS
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Sample handling and determination of physico-chemical parameters in rime, hoarfrost, dew, fog and cloud water samples - a review
PublicationW pracy przedstawiono różne typy próbników stosowanych do pobierania próbek osadów atmosferycznych (szron, szadź, rosa, mgła i woda z chmur). Zaprezentowano urządzenia o różnym stopniu automatyzacji. W pracy przedstawiono również informacje literaturowe na temat oznaczania parametrów fizyko-chemicznych w próbkach osadów atmosferycznych z zastosowaniem odpowiednich technik pomiarowych.
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Poly(3,4-ethynenedioxythiophene)-Prussian Blue hybrid material evidence of direct chemical interaction betwenn PB andpEDOT
PublicationPrzedstawiono syntezę materiału złożonego z poli(3,4-etylenodioksytiofenu) oraz analogu błękitu pruskiego. Sieć struktury BP utworzona została wewnątrz matrycy polimerowej pEDOT-u za pomocą metody polaryzacji multicyklicznej. Chemiczne oddziaływania Fe z BP oraz siarki z pEDOT zostały potwierdzone metodą XPS. Obecność BP potwierdzono FTiR - stwierdzono obecność drgań rozciągających Fe-C oraz Fe-N. Metoda cyklowoltamperometryczna...
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Tribo-Environment Dependent Chemical Modification of Sliding Interfaces in Ultrananocrystalline Diamond Nanowall Film: A Correlation with Friction and Wear
PublicationTribological properties of ultrananocrystalline diamond nanowall (UNCD NW) films were investigated quantitatively in three different and controlled tribo-environmental conditions, proposing the passivation and graphitization mechanisms. However, these mechanisms are rather complicated and possibly can be understood in well-controlled tribological conditions. It was shown that the friction and wear of these films were high in highPage 1...
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Chemical and biological evaluation of antioxidant activity of endogenous redox-active compounds compared to plant-derived exogenous antioxidants
PublicationThe research conducted so far has shown that endogenous antioxidants, despite being regarded as the first line of antioxidant defense, may not be sufficient to maintain redox homeostasis in cells exposed to oxidative stress. The results obtained in the doctoral dissertation show that endogenous redox-active compounds were moderate or weak scavengers of ABTS and DPPH radicals, while in cellular setting, their impact on the reducing...
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Influence of the Tool Rotational Speed on Physical and Chemical Properties of Dissimilar Friction-Stir-Welded AA5083/AA6060 Joints
PublicationAluminum alloys have been successfully used in the railroad and automotive industries because of their potential to significantly reduce component weights, and their good mechanical and anti-corrosion properties. Problems with joining aluminum alloys are characterized by low weldability, which influences the need for studies focused on unconventional methods. The environmentally friendly and low-cost friction-stir-welding method...
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Influence of retrogression and reaging (RRA) heat treatment on microstructure, mechanical and chemical behaviour of an Al-Zn-Mg alloy
PublicationBadano metodą stałego wolnego rozciągania w wodzie morskiej wpływ czasu i temperatury nawrotu oraz powtórnego starzenia na czas do zniszczenia, energię zniszczenia, przewężenie i odkształcenie. Stwierdzono ogólnie niewielki wpływ, przy czym wzrostowi odporności na korozję naprężeniową towarzyszył spadek właściwości mechanicznych. Obserwowane zmiany właściwości przypisano zmianom struktury dyslokacyjnej i mikrostruktury.
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Influence of Phosphorus Speciation on Its Chemical Removal from Reject Water from Dewatering of Municipal Sewage Sludge
PublicationThe aim of the presented research was the assessment of phosphorus speciation impact on the precipitation of phosphorus in reject water using Ca(OH)2. To achieve this, phosphorus speciation (organic and inorganic phosphorus in suspension and in dissolved form) in reject water that is produced during sludge dewatering, after methane digestion in wastewater treatment plants (WWTPs), was determined. This study covered the materials...
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High pressure and time resolved studies of optical properties of n-type doped GaN/AlN multi-quantum wells: Experimental and theoretical analysis
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Effect of storing persimmon (Diospyros kaki) fruits under shelf life conditions on selected physical parameters and chemical composition
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In-situ FTIR study of reaction mechanism and chemical kinetics of a Xundian lignite during non-isothermal low temperature pyrolysis
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Selective Laser Sintering And Melting Of Pristine Titanium And Titanium Ti6Al4V Alloy Powders And Selection Of Chemical Environment For Etching Of Such Materials
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Chemical Control of SrLi(Al1–xGax)3N4:Eu2+ Red Phosphors at Extreme Conditions for Application in Light-Emitting Diodes
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Tailoring the Physico-Chemical Properties of Poly(xylitol-dicarboxylate-co-butylene dicarboxylate) Polyesters by Adjusting the Cross-Linking Time
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Biomass-based activated carbons produced by chemical activation with H3PO4 as catalysts for the transformation of α-pinene to high-added chemicals
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New Green Determination of Cu, Fe, Mn, and Zn in Beetroot Juices along with Their Chemical Fractionation by Solid-Phase Extraction
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Laser stimulated second and third harmonic optical effects in F: SnO2 nanostructures grown via chemical synthetic route
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Comparison of endotracheal intubation performed with 3 devices by paramedics wearing chemical, biological, radiological, and nuclear personal protective equipment
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Interplay between Selected Chemical and Biochemical Soil Properties in the Humus Horizons of Grassland Soils with Low Water Table Depth
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The effect of chemical modifications on rheologicalproperties of collagen from of Baltic cod (Gadus morhua)skin stabilized by interaction with κ-carrageenan.
PublicationZbadano wpływ stężenia aldehydu glutarowego i EDC N-[3-(dimetyloamino)propylo]-N'-etylokarbodiimid na reologiczne właściwości kompleksu k-karagenu z kolagenem wydzielonym ze skór dorsza bałtyckiego (Gadus morhua) 0,5 M roztworem kwasu octowego i wytworzonych z nich błon. Stwierdzono, że dodanie do dyspersji aldehydu glutarowego, którego stężenie zmieniano od 0,05 do 0,2% powodowało natychmiastowy wzrost jej lepkości. Dodatek aldehydu...
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Diamond-Phase (Sp3-C) Rich Boron-Doped Carbon Nanowalls (Sp2-C): A Physico-Chemical And Electrochemical Properties
PublicationThe growth of B-CNW with different boron doping levels controlled by the [B]/[C] ratio in plasma, and the influence of boron on the obtained material’s structure, surface morphology, electrical properties and electrochemical parameters, such as -ΔE and k°, were investigated. The fabricated boron-doped carbon nanowalls exhibit activity towards ferricyanide redox couple, reaching the peak separation value of only 85 mV. The flatband...
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Structural analysis and physico-chemical characterization of mononuclear manganese(II) and polynuclear copper(II) complexes with pyridine-based alcohol
PublicationTwo novel manganese(II) and copper(II) complexes, mononuclear [Mn(H2O)2(2-(CH2)2OHpy)2](NO3)2 (1) and polynuclear [Cu(SO4)(2-(CH2)2OHpy)2]n (2), based on 2-(hydroxyethyl)pyridine (2-(CH2)2OHpy) were synthesised and fully characterised using X-ray structure analysis as well as spectroscopic, magnetic and thermal methods. Both central metal ions Mn(1) and Cu(1) are coordinated by two N,O-donor 2-(CH2)2OHpy ligands and possess an...
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The impact of thermomechanical and chemical treatment of waste Brewers’ spent grain and soil biodegradation of sustainable Mater-Bi-Based biocomposites
PublicationDue to the massive plastic pollution, development of sustainable and biodegradable polymer materials is crucial to reduce environmental burdens and support climate neutrality. Application of lignocellulosic wastes as fillers for polymer composites was broadly reported, but analysis of biodegradation behavior of resulting biocomposites was rarely examined. Herein, sustainable Mater-Bi-based biocomposites filled with thermomechanically-...
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Evaluation of bacterial strains for developing effective plant growth promoting strain on chickpea growth and physico chemical properties of soil
PublicationThe study was intended to isolate and characterize the plant growth-promoting properties. A collection of microbial consortia called plant growth-promoting microorganisms (PGPM) work to increase crop growth and yield through a variety of direct mechanisms, including as nitrogen fixation, phosphate solubilization, synthesis of PGH, ammonia, and siderophore, as well as indirect mechanisms. The aim of the study was to evaluate the...
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Chemical variability of Rhododendron tomentosum (Ledum palustre) essential oils and their pro-apoptotic effect on lymphocytes and rheumatoid arthritis synoviocytes
PublicationRhododendron tomentosum (Ledum palustre) is an aromatic plant traditionally used for alleviating rheumatic complaints which makes it a potential candidate for a natural drug in rheumatoid arthritis (RA) treatment. However, the effects of plants’ volatiles on apoptosis of synovial fibroblasts and infiltrating leucocytes of RA synovia, have not been reported. Volatile fraction of R. tomentosum is chemically variable and chemotypes...
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Chemical Structure and Thermal Properties versus Accelerated Aging of Bio-Based Poly(ether-urethanes) with Modified Hard Segments
PublicationAging of polymers is a natural process that occurs during their usage and storage. Predicting the lifetime of polymers is a crucial aspect that should be considered at the design stage. In this paper, a series of bio-based thermoplastic poly(ether-urethane) elastomers (bio-TPUs) with modified hard segments were synthesized and investigated to understand the structural and property changes triggered by accelerated aging. The bio-TPUs...
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Chemical investigation on the mechanism and kinetics of the atmospheric degradation reaction of Trichlorofluoroethene by OH⋅ and Its subsequent fate in the presence of O2/NOx
PublicationThe M06-2X/6-311++G(d,p) level of theory was used to examine the degradation of Trichlorofluoroethene (TCFE) initiated by OH⋅ radicals. Additionally, the coupled-cluster single-double with triple perturbative [CCSD(T)] method was employed to refine the single-point energies using the complete basis set extrapolation approach. The results indicated that OH-addition is the dominant pathway. OH⋅ adds to both the C1 and C2 carbons,...
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Chemical Characteristics and Thermal Oxidative Stability of Novel Cold-Pressed Oil Blends: GC, LF NMR, and DSC Studies
PublicationPlant oils contain a high content of unsaturated fatty acids. Studies of food products have revealed a considerable disproportion in the ratio of ω6 to ω3. This article presents information on the healthful qualities of eight new oil blends that contain a beneficial proportion of ω6 to ω3 fatty acids (5:1), as well as their degradation during heating at 170 and 200 °C. The fatty acid profile was analyzed by gas chromatography (GC),...
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Evaluation of the yield, chemical composition and biological properties of essential oil from bioreactor-grown cultures of Salvia apiana microshoots
PublicationMicroshoot cultures of the North American endemic Salvia apiana were established for the first time and evaluated for essential oil production. Stationary cultures, grown on Schenk-Hildebrandt (SH) medium, supplemented with 0.22 mg/L thidiazuron (TDZ), 2.0 mg/L 6-benzylaminopurine and 3.0% (w/v) sucrose, accumulated 1.27% (v/m dry weight) essential oil, consisting mostly of 1,8-cineole, β-pinene, α-pinene, β-myrcene and camphor....
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How to Improve Physico-Chemical Properties of Silk Fibroin Materials for Biomedical Applications?—Blending and Cross-Linking of Silk Fibroin—A Review
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Trypsin inhibitors from the garden four o’clock (Mirabilis jalapa) and spinach (Spinacia oleracea) seeds: Isolation, characterization and chemical synthesis
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Comparison of Headspace Solid-phase Microextraction, Headspace Single-drop Microextraction and Hydrodistillation for Chemical Screening of Volatiles in Myrtus Communis L
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Effect of protein-xanthophylls (PX) concentrate of alfalfa supplementation on physico-chemical properties of turkey breast and thigh muscles during ageing
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Trypsin inhibitor, antioxidant and antimicrobial activities as well as chemical composition of potato sprouts originating from yellow- and colored-fleshed varieties
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The New Elastomeric Compounds Made of Butyl Rubber Filled with Phyllosilicates, Characterized by Increased Barrier Properties and Hydrophobicity and Reduced Chemical Degradation
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Linear and Nonlinear Optical Properties of Azobenzene Derivatives Modified with an (Amino)naphthalene Moiety
PublicationThe design of two-photon absorbing azobenzene (AB) derivatives has received much attention; however, the two-photon absorption (2PA) properties of bis-conjugated azobenzene systems are relatively less explored. Here, we present the synthesis of six azobenzene derivatives and three bisazobenzenes substituted (or not) at para position(s) with one or two amino group(s). Their linear and nonlinear absorption properties are studied...
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Diiodo-BODIPY Sensitizing of the [Mo3S13]2– Cluster for Noble-Metal-Free Visible-Light-Driven Hydrogen Evolution within a Polyampholytic Matrix
PublicationWe report on a photocatalytic setup that utilizes the organic photosensitizer (PS) diiodo-BODIPY and the non-precious-metal-based hydrogen evolution reaction (HER) catalyst (NH4)2[Mo3S13] together with a polyampholytic unimolecular matrix poly(dehydroalanine)-graft-poly(ethyleneglycol) (PDha-g-PEG) in aqueous media. The system shows exceptionally high performance with turnover numbers (TON > 7300) and turnover frequencies (TOF...
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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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The Effect of Mechanical Vibration during Transport under Model Conditions on the Shelf-Life, Quality and Physico-Chemical Parameters of Four Apple Cultivars
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Synergistic effect of carbon fibers and carbon nanotubes on improving thermal stability and flame retardancy of polypropylene: a combination of a physical network and chemical crosslinking
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Controlling of Structural Ordering and Rigidity of β-SiAlON:Eu through Chemical Cosubstitution to Approach Narrow-Band-Emission for Light-Emitting Diodes Application
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Anthropogenic enrichment of the chemical composition of bottom sediments of water bodies in the neighborhood of a non-ferrous metal smelter (Silesian Upland, Southern Poland)
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Synthesis, physical–chemical properties and in vitro photodynamic activity against oral cancer cells of novel porphyrazines possessing fluoroalkylthio and dietherthio substituents
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Isolation and characterization of stable nanofiber from turmeric spent using chemical treatment by acid hydrolysis and its potential as antimicrobial and antioxidant activities
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Influence of modification of the amino acids ionic liquids on their physico-chemical properties: Ionic liquids versus ionic liquids-supported Schiff bases
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Interspecific distribution and co-associations of chemical elements in the liver tissue of marine mammals from the Polish Economical Exclusive Zone, Baltic Sea
PublicationPrzeprowadzono analizy próbek wątroby ssaków morskich z Polskiej Strefy Ekonomicznej Morza Bałtyckiego w celu oznaczenia szerokiej gamy pierwiastków (mikro- i makroelementy) z wykorzystaniem takich technik analitycznych jak ICP-MS, ICP-AES oraz CV-AAS.Badano zależności pomiędzy zawartością poszczególnych pierwiastków a wiekiem, płcią, miejscem bytowania, sposobem odżywiania i gatunkiem ssaków.
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Chemical and biological characterization of Ocimum basilicum L. phenolic extract and essential oil derived through ultrasound and microwave-assisted extraction techniques
PublicationPlant-derived bioactive molecules are increasingly utilized in food processing as natural additives, driven by a growing interest in healthier lifestyles. This trend has spurred industries to reformulate products to meet the demands of health-conscious consumers. This study investigates the phenolic extract and essential oil of O. basilicum L. obtained via ultrasound-assisted extraction and microwave-assisted extraction, respectively. Characterization...
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Cooperativity of Halogen- and Chalcogen-Bonding Interactions in the Self-Assembly of 4‑Iodoethynyl- and 4,7-Bis(iodoethynyl)benzo-2,1,3-chalcogenadiazoles: Crystal Structures, Hirshfeld Surface Analyses, and Crystal Lattice Energy Calculations
PublicationSeveral new 4-iodoethynyl- and 4,7-bis- (iodoethynyl)benzo-2,1,3-chalcogenadiazoles were prepared, and a comprehensive analysis of the most prominent secondary bonding interactions responsible for the crystal self-assembly was performed using X-ray diffraction. The presence of both the iodoethynyl and chalcogenadiazole moieties allows an evaluation of the preference of these molecules to aggregate through either chalcogen- or halogen-bonding...
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Preliminary studies comparing the chemical composition of goitschiteand Saxonian succinite = Wstępne badania dotyczące porównania chemicznego składu goitszytu i sukcynitu saksońskiego
PublicationChemiczny skład goitszytu i sukcynitu saksońskiego porównano metodą spektroskopową (FTIR). Dalsza analiza została przeprowadzona z ekstraktów niepolarnych za pomocą chromatografii gazowej sprzężonej ze spektrometrią mas (GC-MS). Potwierdzono podobieństwo składu chemicznego bursztynu bitterfeldzkiego i sukcynitu z regionu Morza Bałtyckiego. Substancje zidentyfikowane w ekstrakcie goitszytu mogą sugerować jego genetyczne podobieństwo...
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Chemical Reduction of 2,4,6-Tricyano-1,3,5-triazine and 1,3,5-Tricyanobenzene. Formation of Novel 4,4‘,6,6‘-Tetracyano-2,2‘-bitriazine and Its Radical Anion
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Correction: Synergistic effect of carbon fibers and carbon nanotubes on improving thermal stability and flame retardancy of polypropylene: a combination of a physical network and chemical crosslinking
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