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Wyniki wyszukiwania dla: POWER SPECTRUM
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Integrated Experimental and Theoretical Approach for Efficient Design and Synthesis of Gold-Based Double Halide Perovskites
PublikacjaApplied cutting-edge electronic structure and phonon simulations provide a reliable knowledge about the stability of perovskite structures and their electronic properties, which are crucial for design of effective nanomaterials. Gold is one of the exceptional elements, which can exist both as a monovalent and a trivalent ion in the B site of a double perovskite such as A2BI BIIIX6. However, until now, electronic properties of Cs2AuI AuIIIX6...
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublikacjaThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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Applying of Doped Graphene Oxide Coatings for Corrosion Prevention
PublikacjaINTRODUCTION Graphene is a carbonaceous material characterized by extraordinary properties (high electron mobility, high surface area, high mechanical strength of 1100 GPa, very dense network hindering the passage of even the smallest helium atoms) [1]. Therefore, it found many applications, also as an anti-corrosive layer [2]. Electrophoretic Deposition (EPD) is one of the methods to deposit coatings. However, due to slight solubility...
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Ionic liquids for nano- and microstructures preparation. Part 2: Application in synthesis
PublikacjaIonic liquids (ILs) are widely applied to prepare metal nanoparticles and 3D semiconductor microparticles. Generally, they serve as a structuring agent or reaction medium (solvent), however it was also demonstrated that ILs can also play a role of a co-solvent, metal precursor, reducing as well as surface modifying agent. The crucial role and possible types of interactions between ILs and growing particles have been presented in...
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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
PublikacjaThe 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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Electrochemical simulation of enzymatic transformations studied for the selected antitumor acridine derivatives
PublikacjaThe elucidation of the metabolic pathways and the biotransformation mechanisms of potential drugs is a crucial point in drug development. It allows to know the activation routes of the new biologically active compounds, especially in respect to their possible toxicity. Generally, in vivo or in vitro experiments with liver microsomes or hepatocytes are performed. However, these testing schemes are tedious, time consuming and of...
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Electrochemistry meets enzymes: Investigation of the biotransformation pathway of C-1311 based on electrochemical simulation in comparison to in vitro methods.
PublikacjaThe knowledge of the metabolic pathways and the biotransformation of new drugs is one of the major challenges in pharmaceutical research. It is crucial for elucidation of degradation routes of the new biologically active compounds, especially in the area of possible toxicity. Conventional in vitro drug metabolism studies are based on incubating drug candidate with e.g. hepatocytes or, most importantly, liver cell microsomes and...
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Pilicides effectively hinder chaperone-usher interactions in all Gram-negative bacteria
PublikacjaThe chaperone-usher pathway of adhesive structures biogenesis is highly conserved in all Gram-negative bacteria. Pili are polymers of thousands protein subunits that possess conserved immunoglobuline-like structure denoted by lack of the seventh G strand. The effect of this structural defect is a hydrophobic acceptor cleft. The folding of protein subunits is strictly dependent on the action of specific periplasmic chaperone protein...
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Degradation of cefadroxil drug by newly designed solar light responsive alcoholic template-based lanthanum ferrite nanoparticles
PublikacjaIn this work, lanthanum ferrite nanoparticles were synthesized via a simple co-precipitation method. Two different templates, namely sorbitol and mannitol, were used in this synthesis to tune the optical, structural, morphological, and photocatalytic properties of lanthanum ferrite. The synthesized lanthanum ferrite-sorbitol (LFOCo-So) and lanthanum ferrite-mannitol (LFOCo-Mo) were investigated through Ultraviolet–Visible (UV–Vis),...
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Dietary intervention with beetroot juice during doxorubicin cancer chemotherapy in vivo reduces markers of oxidative stress
PublikacjaCancer chemotherapy with doxorubicin, despite high antitumor activity and broad spectrum of this drug, is on decline due to toxic side effects. The clinical efficacy of anthracyclines have continuously prompted the search for new adjuvants to alleviate undesirable side toxicity incurred by this group of cytostatics. The recent approaches involve the application of synthetic or purified natural antioxidants in combination with doxorubicin...
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Multimedia System for Environmental Noise Monitoring. [Multimedialny System Monitorowania Hałasu Środowiskowego]
PublikacjaIntroductionNumerous reports relating to noise threats in Poland indicate that they occur commonly. The noise has an enormous impact on the health and life quality of the human beings. Noise pollution in Poland is greater than in others UE countries, moreover it has been increased recently. Taking into account 2002/49/WE directive related to the control and assessment of environmental noise a necessity of monitoring these threats...
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Nanoparticles preparation using microemulsion systems
PublikacjaMetallic nanoparticles become of current interests because they exhibit unique properties compared with those of metal atoms or bulk metal due to the quantum size effect and their large surface area, which make them attractive for applications in optics, electronics, catalysis biology and medicine. TiO2 has been used for environmental remediation purposes such as in the purification of water and air and also solar-to chemical energy...