Wyniki wyszukiwania dla: POSITRON MOLECULE SCATTERING
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Determinants of Directionality and Efficiency of the ATP Synthase Fo Motor at Atomic Resolution
PublikacjaFo subcomplex of ATP synthase is a membrane-embedded rotary motor that converts proton motive force into mechanical energy. Despite a rapid increase in the number of high-resolution structures, the mechanism of tight coupling between proton transport and motion of the rotary c-ring remains elusive. Here, using extensive all-atom free energy simulations, we show how the motor’s directionality naturally arises from the interplay...
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Influence of S-Oxidation on Cytotoxic Activity of Oxathiole-Fused Chalcones
PublikacjaSynthesis, in vitro cytotoxic activity, and interaction with tubulin of oxidized, isomeric 1-(5-alkoxybenzo[d] [1,3]oxathiol-6-yl)-3-phenylprop-2-en-1-ones and 1-(6- alkoxybenzo[d][1,3]oxathiol-5-yl)-3-phenylprop-2-en-1- ones are described. Most of the compounds demonstrated cytotoxic activity at submicromolar concentrations. It was found that oxidation of sulfur atom of the oxathiole-fused chalcones strongly influenced activity...
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Transport properties of aqueous ionic liquid microemulsions: influence of the anion type and presence of the cosurfactant
PublikacjaTransport properties, viz. specific conductivity, dynamic viscosity and apparent diffusion coefficients, were measured as a function of water content in aqueous ionic liquid microemulsions containing 1-butyl-3- methylimidazolium hexafluorophosphate, [BMIM][PF6] and bis(trifluoromethanesulphonyl)imide, [BMIM][Tf2N], stabilized by the nonionic surfactant TX-100, or its mixture with a cosurfactant, i.e. butanol. The investigation covered...
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Gold nanoparticles evaluation using functional optical coherence tomography
PublikacjaThe main object of this research was to assess the ability to characterize the gold nanoparticles using optical modalities like optical coherence tomography. Since the nanoparticles, especially gold one, have been very attractive for medical diagnosis and treatment the amount of research activities have been growing rapidly. The nanoparticles designed for different applications like contrast agents or drugs delivery change the...
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Nano-structured Pt embedded in acidic salts of heteropolymolybdate matrices: MS EXAFS study
PublikacjaA structural study of Pt nano-catalysts is presented in the paper. The innovation in the case of the considered catalytic materials resides in the use a meso-microporous inorganic matrix of heteropolyacid salt of composition X2.5H0.5YMo12O40 where X = Rb, Cs and Y = P, Si as a catalyst support. Metallic nanoparticles were created by platinum ions reduction in a hot H2/Argon stream and were mainly located into matrix pores. As the...
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Micellar aggregation of Triton X-100 surfactant in imidazolium ionic liquids
PublikacjaIn this work we investigated aggregation behavior of a nonionic surfactant Triton X-100 in eighteen imidazolium ionic liquids (ILs) with two to eight carbon atoms in cations alkyl chain, namely 1-ethyl-3-methylimidazolium, [EMIM], 1-butyl-3-methylimidazolium, [PrMIM], 3-methyl-1-propylimidazolium, [BMIM], 1-hexyl-3-methylimidazolium, [PMIM], 3-methyl-1-pentyl-imidazolium, [HMIM], and 1-octyl-3-methylimidazolium, [OMIM], and with...
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Coarse-grained simulation - an efficient approach for studying motions of large proteins
PublikacjaOne of the most important challenges in performing Molecular Dynamics (MD) simulations of large protein complexes is to accommodate the model accuracy and the simulation timescale. Hitherto, for the most relevant dynamics of protein aggregates in an explicit aqueous environment, the timescale reachable for the all-atoms simulations is of hundreds of nanoseconds. This range is four to six orders of magnitude smaller than processes...
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Progress in targeting tumor cells by using drug-magnetic nanoparticles conjugate.
PublikacjaTo limit the cytotoxicity of anticancer drugs against healthy cells, an appropriate carrier should be synthesized to deliver the drug to the tumor tissue only. A good solution is to anchor a magnetic nanoparticle to the molecule of the drug and to use a properly directed external magnetic field. We have shown that the improved by us synthesis of the conjugate of doxorubicin with iron-oxide magnetic nanoparticles allows a substantial...
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Solid Phase Synthesis and Biological Activity of Tuftsin Conjugates
PublikacjaNew tuftsin/retro-tuftsin conjugates were designed and synthesized using a classical fluorenylmethoxycarbonyl (Fmoc) solid phase procedure. All the peptide conjugates were divided into three series: 1,4-dihydroxyanthraquinone (type A), 1-nitroacridine (type B), and 4-carboxyacridone (type C) derivatives. In type A conjugates, the N-terminal group of the peptide chain is directly connected to the anthraquinone ring at C1 (Scheme...
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Valence and Ionic Lowest-Lying Electronic States of Isobutyl Formate Studied by High-Resolution Vacuum Ultraviolet Photoabsorption, Photoelectron Spectroscopy, and Ab Initio Calculations
PublikacjaThe highest resolution vacuum ultraviolet photoabsorption spectrum of isobutyl formate, C5H10O2, yet reported is presented over the energy range 4.5−10.7 eV (275.5−118.0 nm) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series observed in the photoabsorption spectrum have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator...
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Configurations of H 3 + (H2)n clusters and their energies
PublikacjaThe H-3(+) ion plays an important role in low temperature astrophysical and laboratory plasmas. It is considered as the initiator of many ion-molecule chemistries. Also its clusters with H-2 are quite interesting. We study configurations of the H-3(+)(H-2)(n) clusters for n = 1 up to n = 12 as a simple test system. Total energies for these structures, with zero point vibration corrections have been calculated. Stabilization energies...
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Photoelectron spectroscopy of a series of acetate and propionate esters
PublikacjaThe electronic state and photoionization spectroscopy of a series of acetate esters: methyl acetate, isopropyl acetate, butyl acetate and pentyl acetate as well as two propionates: methyl propionate and ethyl propionate, have been determined using vacuum-ultraviolet photoelectron spectroscopy. These experimental investigations are complemented by ab initio calculations. The measured first adiabatic and vertical ionization energies...
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Observation of the Hydrogen Migration in the Cation-Induced Fragmentation of the Pyridine Molecules
PublikacjaThe ability to selectively control chemical reactions related to biology, combustion, and catalysis has recently attracted much attention. In particular, the hydrogen atom relocation may be used to manipulate bond-breaking and new bond-forming processes and may hold promise for far-reaching applications. Thus, the hydrogen atom migration preceding fragmentation of the gas-phase pyridine molecules by the H+, H2+, He+, He2+, and...
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Novel luminescent calixarene-based lanthanide materials: From synthesis and characterization to the selective detection of Fe3+
PublikacjaCalix[n]arene-based coordination networks are an emerging class of materials with intriguing properties resulted from the presence of the cavity-like structure of the macrocycle and metallic nodes. In this work, four novel luminescent materials based on calix[4]arene-carboxylate and lanthanides (Eu3þ and Tb3þ) were prepared by two synthetic approaches, solvothermal (CDA-Eu-ST) and slow diffusion (CDA-Eu-RT, CDA-Tb-RT, CTA-Tb-complex)...
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The Issue of Shading Photovoltaic Installation Caused by Dust Accumulation on the Glass Surface
PublikacjaThe issue of accumulation of dust and other pollutants on the surface of photovoltaic modules was thoroughly analysed over the years. One of the first surveys in this field of knowledge linked pollutant accumulation on the module surface with transmittance loss of its glass covering, which leads to lessened amount of solar radiation reaching solar cells. First stage of this accumulation process is linear transparency loss, and second...
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Zero-pole approach to computer aided design of in-line siw filters with transmission zeros
PublikacjaThis paper presents a design of a new type of in-line pseudo-elliptic filters implemented in substrate integrated waveguide(SIW) technology. To realize transmission zeros in in-line topology,frequency-dependent couplings were used. Such dispersive couplingswere implemented as shorted stubs. The design process startswith the generation of a suitable starting point. To this end, anapproximation of SIW as a rectangular waveguide is...
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Implementation of FDTD-compatible Green's function on heterogeneous CPU-GPU parallel processing system
PublikacjaThis paper presents an implementation of the FDTD-compatible Green's function on a heterogeneous parallel processing system. The developed implementation simultaneously utilizes computational power of the central processing unit (CPU) and the graphics processing unit (GPU) to the computational tasks best suited to each architecture. Recently, closed-form expression for this discrete Green's function (DGF) was derived, which facilitates...
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Micelle formation of Tween 20 nonionic surfactant in imidazolium ionic liquids
PublikacjaAggregation behavior of polyoxyethylene (POE)-type nonionic surfactant Tween 20 in imidazolium ionic liquids with varying chain length and different anions, such as tetrafluoroborate, hexafluorophosphate, bis(trifluoromethanesulfonyl)imide, and trifluoromethanesulfonate, was investigated by means of surface tension, conductivity and dynamic light scattering measurements. The role of the chain length, anion size as well as interactions...
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Influence of Urea and Dimethyl Sulfoxide on K-Peptide Fibrillation
PublikacjaProtein fibrillation leads to formation of amyloids—linear aggregates that are hallmarks of many serious diseases, including Alzheimer’s and Parkinson’s diseases. In this work, we investigate the fibrillation of a short peptide (K-peptide) from the amyloidogenic core of hen egg white lysozyme in the presence of dimethyl sulfoxide or urea. During the studies, a variety of spectroscopic methods were used: fluorescence spectroscopy...
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Zero-Pole Approach in Microwave Passive Circuit Design
PublikacjaIn this thesis, optimization strategies for design of microwave passive structures including filters, couplers, antenna and impedance transformer and construction of various surroogate models utilized to fasten the design proces have been discussed. Direct and hybrid optimization methodologies including space mapping and multilevel algorithms combined with various surrogate models at different levels of fidelity have been utilized...
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The experimental results of diesel fuel spray with marine engine injector
Dane BadawczeThe data set presents the measurement of the diesel fuel spray from with marine engine injector. The main target presents results is a study of the time course of macro parameters (spray tip penetration, spray cone angle) of fuel spray in the cylinder of marine diesel engine. The impact of ambient conditions and the geometrical parameters of the injector...
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Non-adiabatic coupling elements between the diatomic silver anion and neutral silver dimer plus continuum electron
Dane BadawczeThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Correlation between partial inhibition of hydrogen evolution using thiourea and catalytic activity of AB5-type hydrogen storage alloy towards borohydride electrooxidation
PublikacjaDirect borohydride fuel cells (DBFCs) are devices which directly convert the chemical energy stored in the borohydride ion and oxidant into electrical energy as a result of redox reactions. Unfortunately, a significant amount of fuel is lost as a result of the undesirable hydrolysis reaction. The selection of an efficient borohydride hydrolysis inhibitor requires detailed knowledge regarding the interaction mechanism between the...
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Numerical modeling of quantum dynamical processes
PublikacjaIn this dissertation I present a high-precision (15, 18 or 33 decimal places) C++ implementation of quantum dynamics time propagation algorithms for both time-independent and time-dependent Hamiltonian with an inhomogeneous source term. Moreover I present an extension of both algorithms for time propagation to handle arbitrary number of coupled electronic levels. I have performed a careful validation of these implementations comparing...
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The imidazoacridinone C-1311 induces p53-dependent senescence or p53-independent apoptosis and sensitizes cancer cells to radiation
PublikacjaC-1311 is a small molecule, which has shown promise in a number of preclinical and clinical studies. However, the biological response to C-1311 exposure is complicated and has been reported to involve a number of cell fates. Here, we investigated the molecular signaling which determines the response to C-1311 in both cancer and non-cancer cell lines. For the first time we demonstrate that the tumor suppressor, p53 plays a key role...
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Guanosine Dianions Hydrated by One to Four Water Molecules
PublikacjaIntermolecular interactions such as those present in molecule···water complexes may profoundly influence the physicochemical properties of molecules. Here, we carried out an experimental–computational study on doubly deprotonated guanosine monophosphate···water clusters, [dGMP – 2H]2–·nH2O (n = 1–4), using a combination of negative anion photoelectron spectroscopy (NIPES) with molecular dynamics (MD) and quantum chemical (QM) calculations....
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Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding
PublikacjaIn this study, we have designed and explored a new series of non-fullerene acceptors for possible applications in organic solar cells. We have designed four molecules named as APH1 to APH4 after end-capped modification of recently synthesized Y6-Se-4Cl molecule. Density functional theory and time dependent-density functional theory have been employed for computing geometric and photovoltaic parameters of the designed molecules....
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Procognitive activity of nitric oxide inhibitors and donors in animal models
PublikacjaNitric oxide is a small gaseous molecule that plays important roles in the majority of biological functions. Impairments of NO-related pathways contribute to the majority of neurological disorders, such as Alzheimer’s disease (AD), and mental disorders, such as schizophrenia. Cognitive decline is one of the most serious impairments accompanying both AD and schizophrenia. In the present study, the activities of NO donors, slow (spermine...
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Water Behavior Near the Lipid Bilayer
PublikacjaIn this chapter, we focus on the dynamics of water molecules situated in the vicinity of a phospholipid bilayer. Using a molecular dynamics simulation method, we studied interactions between water and the bilayer and tracked trajectories of the water molecules. Based on the hypothesis that molecules trapped inside the bilayer make different motions than the ones which are either attached to the surface or move freely in the water...
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Design and Microwave-Assisted Synthesis of TiO2-Lanthanides Systems and Evaluation of Photocatalytic Activity under UV-LED Light Irradiation
PublikacjaThe TiO2-Eu and TiO2-La systems were successfully synthesized using the microwave method. Based on the results of X-ray diffraction analysis, it was found that regardless of the analyzed systems, two crystal structures were noted for the obtained samples: anatase and rutile. The analysis, such as XPS and EDS, proved that the doped lanthanum and europium nano-particles are present only on the TiO2 surface without disturbing the...
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Mangiferin Affects Melanin Synthesis by an Influence on Tyrosinase: Inhibition, Mechanism of Action and Molecular Docking Studies
PublikacjaMangiferin is a strong antioxidant that presents a wide range of biological activities. The aim of this study was to evaluate, for the first time, the influence of mangiferin on tyrosinase, an enzyme responsible for melanin synthesis and the unwanted browning process of food. The research included both the kinetics and molecular interactions between tyrosinase and mangiferin. The research proved that mangiferin inhibits tyrosinase...
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Time travel without paradoxes: Ring resonator as a universal paradigm for looped quantum evolutions
PublikacjaA ring resonator involves a scattering process where a part of the output is fed again into the input. The same formal structure is encountered in the problem of time travel in a neighborhood of a closed timelike curve (CTC). We know how to describe quantum optics of ring resonators, and the resulting description agrees with experiment. We can apply the same formal strategy to any looped quantum evolution, in particular to the...
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Screw displacement pile shaft deformations measured by vibrating wire and fiber optic systems during a static load test
PublikacjaThis paper describes a full scale static load test performed on a 400 mm diameter screw displacement pile equipped with four different strain measuring systems. Three types of vibrating wire strain gauges (VWSG) were used: global - retrievable, local attached to steel pipe and local concrete embedded. The fourth system was distributed fiber optic sensors based on Rayleigh back scattering (DFOS) - three in the pile cross section....
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Technology of an adhesive silicone film as drug carrier in transdermal therapy I. Analytical methods used for characterization and design of the universal elastomer layers
PublikacjaSilicone polymers possess unique properties, which make them suitable for many different applications, for example in the pharmaceutical and medical industry. To create an adhesive silicone film, the appropriate silicone components have to be chosen first. From these components two layers were made: an adhesive elastomer applied on the skin, and a non-adhesive elastomer on the other side of the film. The aim of this study was...
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Advanced Monte Carlo simulator of the polarization-sensitive optical coherence tomography systems
PublikacjaSimulations of the optical coherence tomography (OCT) systems using the Monte Carlo method is a widely explored research area. However, there are several difficulties that need to be overcome in order to properly model the OCT imaging with the Monte Carlo algorithm. First of all, the temporal and the spatial coherence of the scattered light need to be considered, since OCT is based on the interference phenomenon. For the same reason,...
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Modeling of luminance distribution in CAVE-type virtual reality systems
PublikacjaAt present, one of the most advanced virtual reality systems are CAVE-type (Cave Automatic Virtual Environment) installations. Such systems are usually consisted of four, five or six projection screens and in case of six screens arranged in form of a cube. Providing the user with a high level of immersion feeling in such systems is largely dependent of optical properties of the system. The modeling of physical phenomena plays nowadays...
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Deep-Learning-Based Precise Characterization of Microwave Transistors Using Fully-Automated Regression Surrogates
PublikacjaAccurate models of scattering and noise parameters of transistors are instrumental in facilitating design procedures of microwave devices such as low-noise amplifiers. Yet, data-driven modeling of transistors is a challenging endeavor due to complex relationships between transistor characteristics and its designable parameters, biasing conditions, and frequency. Artificial neural network (ANN)-based methods, including deep learning...
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The Weibull model of the multipath fading channel
Dane BadawczeThe dataset contains the results of simulations that are part of the research on modelling the multipath fading in the communication channel. The Weibull fading envelope is generated using the Monte-Carlo simulation (MCS) in the LabVIEW programming environment.
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Introduction to MIP synthesis, characteristics and analytical application
PublikacjaOne of the trends in analytical chemistry is associated with designing and developing new types of sample preparation techniques, which might significantly increase the efficiency and selectivity of the analytes isolation or/and preconcentration process. One of the most widely employed solutions are selective sorption materials, defined as molecularly imprinted polymers (MIPs), as well as the sorbents with the molecular fingerprint....
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Distinguishing of cocrystals from simple eutectic mixtures: phenolic acids as potential pharmaceutical coformers
PublikacjaThe multiparameter model comprising 1D and 2D QSPR/QSAR descriptors was proposed and validated for phenolic acid binary systems. This approach is based on the optimization of regression coefficients for maximization of the percentage of true positives in the pool of systems comprising either simple binary eutectics or cocrystals. The training set consisted of 58 eutectics and 168 cocrystals. The solid dispersions collection used...
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Physical crosslinking of hyaluronic acid in the presence of phospholipids in an aqueous nano-environment
PublikacjaHyaluronic acid and phospholipids are two components in the synovial joint cavity that contribute to joint lubrication synergistically. Molecular dynamics simulations were performed and hydrogen bonds in hyaluronic acid were analyzed to identify specific sites that are responsible for its physical cross-linking. Two molecular masses of hyaluronic acid, 10 kDa and 160 kDa, were considered. We use molecular dynamics simulations and...
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Thermostability and photophysical properties of mixed-ligand carboxylate/benzimidazole Zn(II)-coordination polymers
PublikacjaThe reaction between Zn(NO3)2*6H2O or Zn(CH3COO)2*2H2O and isophthalic acid (1,3-H2bdc) in the presence of benzimidazole (Hbzim) in dimethylformamide (DMF)/ethanol (EtOH)/H2O solvent mixture at room temperature yielded two structurally different coordination polymers: [Zn2(1,3-bdc)2(Hbzim)2] (1) and [Zn2(1,3-bdc)(bzim)2] (2). (1) is a 2D-layered framework with a molecule of benzimidazole coordinated to the Zn center, whereas (2)...
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Stable nanoconjugates of transferrin with alloyed quaternary nanocrystals Ag–In–Zn–S as a biological entity for tumor recognition
PublikacjaOne way to limit the negative effects of anti-tumor drugs on healthy cells is targeted therapy employing functionalized drug carriers. Here we present a biocompatible and stable nanoconjugate of transferrin anchored to Ag-In-Zn-S quantum dots modified with 11-mercaptoundecanoic acid (Tf-QD) as a drug carrier versus typical anticancer drug, doxorubicin. Detailed investigations of Tf-QD nanoconjugates without and with doxorubicin...
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Endohedral gallide cluster superconductors and superconductivity in ReGa5
PublikacjaWe present transition metal-embedded (T@Gan) endohedral Ga clusters as a favorable structural motif for superconductivity and develop empirical, molecule-based, electron counting rules that govern the hierarchical architectures that the clusters assume in binary phases. Among the binary T@Gan endohedral cluster systems, Mo8Ga41, Mo6Ga31, Rh2Ga9, and Ir2 Ga9 are all previously known superconductors. The well-known exotic superconductor...
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Photocatalytical properties of maze-like MoO3 microstructures prepared by anodization of Mo plate
PublikacjaIn this work, we present a simple method of the formation of MoO3 microstructures via an electrochemical anodization of Mo plate carried out under varied conditions. The morphology, composition and structure of samples were investigated by SEM, EDX, XRD and Raman spectroscopy. The band gap energy was estimated using the Kubelka–Munk function and was found to be 2.87 eV. Finally, the photocatalytic activities of MoO3 samples were...
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Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction
PublikacjaDensity functional theory (DFT) calculations at the M06-2X/def2-TZVP level have been employed to investigate the atmospheric oxidation mechanism of anthracene (ANT) initiated by HO•. Direct hydrogen atom abstraction from the ANT using HO• takes place hardly at ambient conditions while the addition of HO• to the C1, C2, and C4 sites are thermodynamically and kinetically more advantageous. The addition reactions are controlled by...
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Galerkin Finite Element Process for Entropy Production and Thermal Evaluation of Third-Grade Fluid Flow: A Thermal Case Study
Publikacja: A fluid’s moving class improves its heat transmission capability, as well as its rigidity, owing to multivariate molecule suspension. In this way, nanofluids are superior to common fluids. In this study, we evaluated the features of ease and heat transfer. Furthermore, we investigated permeable media, heat source, variable heat conductivity, and warm irradiation results. A mathematical technique known as the Galerkin finite element...
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Nitric Oxide-Dependent Pathways as Critical Factors in the Consequences and Recovery after Brain Ischemic Hypoxia
PublikacjaBrain ischemia is one of the leading causes of disability and mortality worldwide. Nitric oxide (NO), a molecule that is involved in the regulation of proper blood flow, vasodilation, neuronal and glial activity constitutes the crucial factor that contributes to the development of pathological changes after stroke. One of the early consequences of a sudden interruption in the cerebral blood flow is the massive production of reactive...
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Visible light activity of pulsed layer deposited BiVO4/MnO2 films decorated with gold nanoparticles: The evidence for hydroxyl radicals formation
PublikacjaThin films containing BiVO4 and MnO2 deposited on FTO and modified by Au nanoparticles were studied towards their photoelectrochemical and photocatalytical activities in an aqueous electrolyte. Electrodes were prepared by the pulsed laser deposition (PLD) method. The surfactant-free ablation process was used for preparation of the gold nanoparticles (GNP) water suspension. Obtained layers of varied thicknesses (27–115 nm) were...
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A Novel Ru(II) Polypyridine Black Dye Investigated by Resonance Raman Spectroscopy and TDDFT Calculations
PublikacjaThe optical properties of a new(bipyridine)2Ru(4H-imidazole) complex presenting a remarkablebroad absorption in the visible range are investigated. Thestrong overlap of the absorption with the solar radiationspectrum renders the studied complex promising as a blackabsorber and hence as a starting structure for applications inthe field of dye-sensitized solar cells. The correlations betweenstructural and electronic features for...
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Water Solubilization Using Nonionic Surfactants from Renewable Sources in Microemulsion Systems
PublikacjaIn this study the effect of temperature, NaCl andoils (hydrocarbons: C8-C16) on the formation and solubilizationcapacity of the systems of oil/monoacylglycerols(MAG):ethoxylated fatty alcohols (CEO20)/propylene glycol(PG)/water was investigated. The effects of the surfactantmixture on the phase behavior and the concentration ofwater or oil in the systems were studied at three temperatures(50, 55, 60 C) and with varied NaCl solutions...
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Structure and Molecular Dynamics in Renewable Polyamides from Dideoxy-Diamino Isohexide
PublikacjaThe chemical structure, the conformation, andthe flexibility of the polymer chain fragments present in thepolyamides synthesized from 2,5-diamino-2,5-dideoxy-1,4;3,6-dianhydrosorbitol, 1,4-diaminobutane, and either sebacic orbrassylic acid have been studied by liquid-state 2D NMRspectroscopy viz. correlation spectra (COSY) and heteronuclearmultiple-bond correlation spectra (gHMBC), by 13Ccross-polarization/magic-angle spinning...
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Evolution of Ag nanostructures created from thin films: UV–vis absorption and its theoretical predictions
PublikacjaAg-based plasmonic nanostructures were manufactured by thermal annealing of thin metallic films. Structure and morphology were studied using scanning electron microscopy (SEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HR-TEM) and X-ray photoelectron spectroscopy (XPS). SEM images show that the formation of nanostructures is influenced by the initial layer thickness as well as the...
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Latent fingerprint imaging by spectroscopic optical coherence tomography
PublikacjaOptical coherence tomography (OCT) is a non-contact and non-invasive optical method for evaluating semitransparent and scattering objects. Its unique features, such as non-destructive 3D measurements of tested objects with a fast scanning rate, make this technique interesting for latent fingerprint reading, which is the subject of this paper. So far, OCT has not found widespread use for reading fingerprints directly from surfaces...
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Hydration of Oxometallate Ions in Aqueous Solution
PublikacjaThe strength of hydrogen bonding to and structure of hydrated oxometallate ions in aqueous solution have been studied by double difference infrared (DDIR) spectroscopy and large-angle X-ray scattering (LAXS), respectively. Anions are hydrated by accepting hydrogen bonds from the hydrating water molecules. The oxygen atom of the permanganate and perrhenate ions form weaker and longer hydrogen bonds to water than the hydrogen bonds...
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Crystal structures of aminotransferases Aro8 and Aro9 from Candida albicans and structural insights into their properties
PublikacjaAminotransferases catalyze reversibly the transamination reaction by a ping-pong bi-bi mechanism with pyridoxal 5′-phosphate (PLP) as a cofactor. Various aminotransferases acting on a range of substrates have been reported. Aromatic transaminases are able to catalyze the transamination reaction with both aromatic and acidic substrates. Two aminotransferases from C. albicans, Aro8p and Aro9p, have been identified recently, exhibiting...
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3,3'-Dibenzoyl-1,1'-dibenzyl-1,1'-(ethane-1,2-diyl)dithiourea
PublikacjaIn the title compound, C32H30N4O2S2, the carbonyl and thiocarbonyl groups are found in a rare synclinal conformation, with an S-C···C-O pseudo-torsion angle of 62.6(2)°. The molecule has Ci = S2 point-group symmetry with a crystallographic center of inversion located in the middle of the ethylene bridge. One of the symmetry-independent phenyl...
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Preparation and Characterization of Indomethacin Supramolecular Systems with β-Cyclodextrin in Order to Estimate Photostability Improvement
PublikacjaCyclodextrins have found wide application in contemporary chemistry, pharmacy andmedicine. Because of their unique properties, cyclodextrins are constantly used in research on solubility or stability improvement, as well as other physicochemical properties of medicinal substances. Indomethacin (IND) is a photolabile molecule that also attracts the interest of researchers due to its therapeutic potential and the need to...
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SiMiSnoRNA: Collection of siRNA, miRNA, and snoRNA database for RNA Interference
PublikacjaObjective:The discovery of sequence specific gene silencing which occurs due to the presence of double-stranded RNAs has considerable impact on biology, revealing an unknown level of regulation of gene expression. This process is known as RNA interference (RNAi) or RNA silencing in which RNA molecules inhibit gene expression, typically by causing the destruction of specific mRNA molecule. Two types of small RNA molecules - small...
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Core–shell excitation of isoxazole at the C, N, and O K-edges – an experimental NEXAFS and theoretical TD-DFT study
PublikacjaThe near-edge X-ray absorption fine structure (NEXAFS) spectra of the gas-phase isoxazole molecule have been measured by collecting total ion yields at the C, N, and O K-edges. The spectral structures have been interpreted using time-dependent density functional theory (TD-DFT) with the short-range corrected SRC2-BLYP exchange–correlation functional. Experimental and calculated energies of core excitations are generally in good...
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Fatty acyl benzamido antibacterials based on inhibition of DnaK-catalyzed protein folding
PublikacjaWe have reported that the hsp70 chaperone DnaK from Escherichia coli might assist protein folding by catalyzing the cis/trans isomerization of secondary amide peptide bonds in unfolded or partially folded proteins. In this study a series of fatty acylated benzamido inhibitors of the cis/trans isomerase activity of DnaK was developed and tested for antibacterial effects in E. coli MC4100 cells. Nα-[Tetradecanoyl-(4-aminomethylbenzoyl)]-l-asparagine...
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Anticancer Imidazoacridinone C-1311 is Effective in Androgen-Dependent and Androgen-Independent Prostate Cancer Cells
PublikacjaAndrogen receptor (AR) plays a crutial role in prostate cancer (PCa) development and metastasis. Here, we reported potent anti-PCa activity of a small molecule imidazoacridinone C-1311. In AR-positive PCa cells, C-1311 was found to inhibit the transcriptional activity of AR uncovering a novel mechanism that may be relevant for its anticancer effect. Mechanistically, C-1311 decreased AR binding to prostate-specific antigen (PSA)...
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Interactions of protons with furan molecules studied by collision-induced emission spectroscopy at the incident energy range of 50–1000 eV
PublikacjaInvestigations of the ion-molecule reactions provide insight into many fields ranging from the stellar wind interaction with interstellar media, up to medicine and industrial applications. Besides the applications, the understanding of these processes is itself a problem of fundamental importance. Thus, interactions of protons with the gas-phase furan molecules have been investigated for the first time in the energy range of 50–1000...
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Vibrational Quenching of Optically Pumped Carbon Dimer Anions
PublikacjaCareful control of quantum states is a gateway to research in many areas of science such as quantum information, quantum-controlled chemistry, and astrophysical processes. Precise optical control of molecular ions remains a challenge due to the scarcity of suitable level schemes, and direct laser cooling has not yet been achieved for either positive or negative molecular ions. Using a cryogenic wire trap, we show how the internal...
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On the Structure and Volumetric Properties of Solvated Lanthanoid(III) Ions in Amide Solutions
PublikacjaThe coordination chemistry and the volumetric properties of three representative lanthanoid(III) ions lanthanum-(III), gadolinium(III), and lutetium(III) have been studied in three amide solvents with gradually increasing spatial demand upon coordination: N,N-dimethylformamide (dmf)
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Effect of alkyl sulfate on the phase behavior of microemulsions stabilized with monoacylglycerols
PublikacjaIn this study the effect of an anionic surfactant (sodium dodecyl sulfate SDS) and oils (hydrocarbons: C12-C16) on the formation and phase behavior of the systems of oil/monoacylglycerols (MAG):SDS/propylene glycol/water has been investigated. The effects of the surfactant mixture on the phase behavior and the concentrationof water or oil in the systems were studied at three temperatures (50, 55, 60 C). Electrical conductivity...
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GPR investigation of the strengthening system of a historic masonry tower
PublikacjaIn this paper the condition assessment of the strengthening system of a masonry tower was carried out by the GPR method. The study provided unique experimental data acquired during measurements of the reinforced concrete frame embedded in masonry walls. Conducted numerical and experimental investigations were focused on the phenomenon of the diffraction-refraction scattering of the electromagnetic energy. A hyperbola resulting...
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Ce site dilution effects in the antiferromagnetic heavy fermion CeIn3
PublikacjaLa-doped intermetallic single crystals of Ce1−xLaxIn3 were synthesized via an In self-flux method throughout the entire range (x = 0–1). The prototypical heavy-fermion compound CeIn3 shows an antiferromagnetic phase transition at 10.1 K and becomes superconducting near a critical pressure where TN is completely suppressed. As the La concentration increases, Ce moments are diluted, and the lattice constant increases linearly, satisfying Vegard’s...
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Coda wave interferometry in monitoring the fracture process of concrete beams under bending test
PublikacjaEarly detection of damage is necessary for the safe and reliable use of civil engineering structures made of concrete. Recently, the identification of micro-cracks in concrete has become an area of growing interest, especially using wave-based techniques. In this paper, a non-destructive testing approach for the characterization of the fracture process was presented. Experimental tests were made on concrete beams subjected to mechanical...
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Data-Driven Surrogate-Assisted Optimization of Metamaterial-Based Filtenna Using Deep Learning
PublikacjaIn this work, a computationally efficient method based on data driven surrogate models is pro-posed for the design optimization procedure of a Frequency Selective Surface (FSS)-based filtering antenna (Filtenna). A Filtenna acts as a as module that simultaneously pre-filters unwanted sig-nals, and enhances the desired signals at the operating frequency. However, due to a typically large number of design variables of FSS unit elements,...
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The Substantial Improvement of Amphotericin B Selective Toxicity Upon Modification of Mycosamine with Bulky Substituents
PublikacjaAbstract: Background: It is assumed that the unfavorable selective toxicity of an antifungal drug Amphotericin B (AmB) can be improved upon chemical modification of the antibiotic molecule. Objective: The aim of this study was verification of the hypothesis that introduction of bulky substituents at the amino sugar moiety of the antibiotic may result in diminishment of mammalian vitro toxicity of thus prepared AmB derivatives. Methods:...
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Swapping Space for Time: An Alternative to Time-Domain Interferometry
PublikacjaYoung's double-slit experiment [1] requires two waves produced simultaneously at two different points in space. In quantum mechanics the waves correspond to a single quantum object, even as complex as a big molecule. An interference is present as long as one cannot tell for sure which slit is chosen by the object. The more we know about the path, the worse the interference. In the paper we show that quantum mechanics allows for...
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Amides as models to study the hydration of proteins and peptides — spectroscopic and theoretical approach on hydration in various temperatures
PublikacjaInteractions with water are one of the key factors which determine protein stability and activity in aqueous solutions. However, the protein hydration is still insufficiently understood. N-methylacetamide (NMA) is regarded as a minimal part of the peptide backbone and the relative simplicity of its structure makes it a good model for studies on protein–water interactions. In this paper, the influence of NMA and N,N-dimethylacetamide...
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Studies on the formation of formaldehyde during 2-ethylhexyl 4-(dimethylamino)benzoate demethylation in the presence of reactive oxygen and chlorine species
PublikacjaIn order to protect the skin from UV radiation, personal care products (PCPS) often contain chemical UV-filters. These compounds can enter the environment causing serious consequences on the water ecosystems. The aim of this study was to examine, the effect of different factors, such as UV light, the presence of NaOCl and H2O2 on the formaldehyde formation during popular UV filter, 2-ethylhexyl 4-(dimethylamino)benzoate (ODPABA)...
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(R,R)-1-Acetyl-1'-(2,4,6-trinitrophenyl)-2,2'-bipyrrolidine
Publikacja(R,R)-1-Acetyl-1'-(2,4,6-trinitrophenyl)-2,2'-bipyrrolidine has been synthesized and its rentgenostructure has been determined. The structure of the title molecule, C16H19N5O7, is mainly determined by the steric effect of a bulky 2,4,6-trinitrophenyl group attached to the N atom of a pyrrolidine ring. Both pyrrolidine rings adopt an envelope conformation, with one of the methylene C atoms as the flap in each case, and the N-C-C-N...
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Novel anticancer strategy aimed at targeting shelterin complexes by the induction of structural changes in telomeric DNA: hitting two birds with one stone.
PublikacjaThe ends of chromosomes in mammals are composed of telomeric DNA containing TTAGGG repeats, which bind specific proteins called shelterins. This telomeric DNA together with shelterins form a cap that protects the ends of chromosomes from being recognized as sites of DNA damage and from chromosomal fusions. Many very successful antitumor drugs used in the treatment of cancer patients bind to DNA, some of them with a prominent sequence...
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Thermodynamic, Anticoagulant, and Antiproliferative Properties of Thrombin Binding Aptamer Containing Novel UNA Derivative
PublikacjaThrombin is a serine protease that plays a crucial role in hemostasis, fibrinolysis, cell proliferation, and migration. Thrombin binding aptamer (TBA) is able to inhibit the activity of thrombin molecule via binding to its exosite I. This 15-nt DNA oligonucleotide forms an intramolecular, antiparallel G-quadruplex structure with a chair-like conformation. In this paper, we report on our investigations on the influence of certain...
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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublikacjaIn the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...
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Long range molecular dynamics study of interactions of the eukaryotic glucosamine-6-phosphate synthase with fructose-6-phosphate and UDP-GlcNAc
PublikacjaGlucosamine-6-phosphate synthase (EC 2.6.1.16) is responsible for catalysis of the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5 diphospho Nacetyl- d-glucosamine (UDP-GlcNAc), is an essential substrate for assembly of bacterial and fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which...
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Crystallographic study of self-organization in the solid state including quasi-aromatic pseudo-ring stacking interactions in 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea and 1-benzoyl-3-(2-hydroxypropyl)thiourea
Publikacja1-Benzoylthioureas contain both carbonyl and thiocarbonyl functional groups and are of interest for their biological activity, metal coordination ability and involvement in hydrogen-bond formation. Two novel 1-benzoylthiourea derivatives, namely 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea, C₁₆H₁₆N₂O₃S, (I), and 1-benzoyl-3-(2-hydroxypropyl)thiourea, C₁₁H₁₄N₂O₂S, (II), have been synthesized and characterized. Compound (I) crystallizes...
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Mapping the Transglycosylation Relevant Sites of Cold-Adapted β-D-Galactosidase from Arthrobacter sp. 32cB
PublikacjaB-Galactosidase from Arthrobacter sp. 32cB (ArthbetaDG) is a cold-adapted enzyme able to catalyze hydrolysis of beta-D-galactosides and transglycosylation reaction, where galactosyl moiety is being transferred onto an acceptor larger than a water molecule. Mutants of ArthbetaDG D207A and E517Q were designed to determine the significance of specific residues and to enable formation of complexes with lactulose and sucrose and to...
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Epigenetic inhibitor zebularine activates ear pinna wound closure in the mouse
PublikacjaBackground:Most studies on regenerative medicine focus on cell-based therapies and transplantations.Small-molecule therapeutics, though proved effective in different medical conditions, have not been extensivelyinvestigated in regenerative research. It is known that healing potential decreases with development and devel-opmental changes are driven by epigenetic mechanisms, which suggests epigenetic repression of regenerativecapacity.Methods:We...
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Molecular mechanism and energetics of coupling between substrate binding and product release in the F 1 -ATPase catalytic cycle
PublikacjaF1-ATPase is a motor protein that couples the rotation of its rotary γ subunit with ATP synthesis or hydrolysis. Single-molecule experiments indicate that nucleotide binding and release events occur almost simultaneously during the synthesis cycle, allowing the energy gain due to spontaneous binding of ADP to one catalytic β subunit to be directly harnessed for driving the release of ATP from another rather than being dissipated...
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Non-ergodic fragmentation upon collision-induced activation of cysteine–water cluster cations
PublikacjaCysteine–water cluster cations Cys(H2O)3,6 + and Cys(H2O)3,6H+ are assembled in He droplets and probed by tandem mass spectrometry with collision-induced activation. Benchmark experimental data for this biologically important system are complemented with theory to elucidate the details of the collisioninduced activation process. Experimental energy thresholds for successive release of water are compared to water dissociation energies...
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Organic solvents aggregating and shaping structural folding of protein, a case study of the protease enzyme
PublikacjaLow solubility of reactants or products in aqueous solutions can result in the enzymatic catalytic reactions that can occur in non-aqueous solutions. In current study we investigated aqueous solutions containing different organic solvents / deep eutectic solvents (DESs) that can influence the protease enzyme's activity, structural, and thermal stabilities. Retroviral aspartic protease enzyme is responsible for the cleavage of the...
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Regenerative Drug Discovery Using Ear Pinna Punch Wound Model in Mice
PublikacjaThe ear pinna is a complex tissue consisting of the dermis, cartilage, muscles, vessels, and nerves. Ear pinna healing is a model of regeneration in mammals. In some mammals, including rabbits, punch wounds in the ear pinna close spontaneously; in common-use laboratory mice, they remain for life. Agents inducing ear pinna healing are potential regenerative drugs. We tested the effects of selected bioactive agents on 2 mm ear pinna...
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Monomeric Triphosphinoboranes: Intramolecular Lewis Acid–Base Interactions between Boron and Phosphorus Atoms
PublikacjaHerein, we present the synthesis of the first fully characterized monomeric triphosphinoboranes. The simple reaction of boron tribromide with three equivalents of bulky lithium phosphide tBu2PLi yielded triphosphinoborane (tBu2P)3B. Triphosphinoboranes with diversified phosphanyl substituents were obtained via a two-step reaction, in which isolable bromodiphosphinoborane (tBu2P)2BBr is first formed and then reacts with one equivalent...
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Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
PublikacjaThe use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The...
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Effect of Aromatic System Expansion on Crystal Structures of 1,2,5-Thia- and 1,2,5-Selenadiazoles and Their Quaternary Salts: Synthesis, Structure, and Spectroscopic Properties
PublikacjaRational manipulation of secondary bonding interactions is a crucial factor in the construction of new chalcogenadiazole-based materials. This article reports detailed experimental studies on phenanthro[9,10-c][1,2,5]chalcogenadiazolium and 2,1,3-benzochalcogenadiazolium salts and their precursors. The compounds were synthesized, characterized employing NMR and UV-Vis spectroscopy. TD-DFT calculations were also performed. The influence...
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Assessment of Wide-Sense Stationarity of an Underwater Acoustic Channel Based on a Pseudo-Random Binary Sequence Probe Signal
PublikacjaThe performances of Underwater Acoustic Communication (UAC) systems are strongly related to the specific propagation conditions of the underwater channel. Designing the physical layer of a reliable data transmission system requires a knowledge of channel characteristics in terms of the specific parameters of the stochastic model. The Wide-Sense Stationary Uncorrelated Scattering (WSSUS) assumption simplifies the stochastic description...
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Relationship between GIX, SIDX, and ROTI ionospheric indices and GNSS precise positioning results under geomagnetic storms
PublikacjaIonospheric indices give information about ionospheric perturbations, which may cause absorption, diffraction, refraction, and scattering of radio signals, including those from global navigation satellite systems (GNSS). Therefore, there may be a relationship between index values and GNSS positioning results. A thorough understanding of ionospheric indices and their relationship to positioning results can help monitor and forecast...
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Applications of Raman spectroscopy for detection of selected substances in tissues
PublikacjaThis dissertation explores the applications of Raman spectroscopy for biological tissue analysis. Basics of Raman and surface-enhanced Raman spectroscopy (SERS) are described, along with an analysis of the literature on biodetection and non-invasive blood analysis with emphasis on glucose detection. Instrumentation for Raman measurements is described. The sources of noise and interferences occurring in biological tissue measurements...
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Noise in biological Raman spectroscopy
PublikacjaRaman spectroscopy is a widely used method to investigate chemical molecules by analyzing their vibrational transitions. It utilizes inelastic scattering of the laser light irradiating the investigated object. The scattered light requires appropriate filtering to reduce dominant laser light and expose much weaker components having shifted wavelengths of a characteristic spectral pattern. These components are measured by dispersing...
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Stationary underwater channel experiment: Acoustic measurements and characteristics in the Bornholm area for model validations
PublikacjaThe underwater acoustical channel is time-variant, and even on small time scales there is often existing no ‘acoustical frozen ocean’. Popular is the use of WSSUS-channel transmission modeling (Wide-Sense Stationary Uncorrelated Scattering) for the stochastic description of bandpass signals in GSM mobile phones with moving participants; since this results in a halved number of model parameters. For underwater sound applications...
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Microwave Characterization of Dielectric Sheets in a Plano-Concave Fabry-Perot Open Resonator
PublikacjaDespite its long history, a double-concave (DC) Fabry-Perot open resonator (FPOR) has recently gained popularity in the characterization of dielectrics in the 20–110 GHz range, mainly due to such novel accomplishments as full automation of the measurement process and the development of even ore accurate and computationally efficient electromagnetic model. However, it has been discovered that such a DC resonator suffers from unwanted...
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Monte Carlo simulations of the fracture resistance degradation of asphalt concrete subjected to environmental factors
PublikacjaThe paper presents the results of laboratory tests of SCB (semi-circular beam) samples of asphalt concrete, subjected to the destructive effect of water and frost as well as the aging processes. The determined values of material parameters show significant dispersions, which makes the design of mixtures difficult. Statistical analysis of the test results supplemented by computer simulations made with the use of the proprietary...
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Singlet oxygen in the removal of organic pollutants: An updated review on the degradation pathways based on mass spectrometry and DFT calculations
PublikacjaThe degradation of pollutants by a non-radical pathway involving singlet oxygen (1O2) is highly relevant in advanced oxidation processes. Photosensitizers, modified photocatalysts, and activated persulfates can generate highly selective 1O2 in the medium. The selective reaction of 1O2 with organic pollutants results in the evolution of different intermediate products. While these products can be identified using mass spectrometry...
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Novel Nystatin A1 derivatives exhibiting low host cell toxicity and antifungal activity in an in vitro model of oral candidosis
PublikacjaOpportunistic oral infections caused by Candida albicans are frequent problems in immunocompromised patients. Management of such infections is limited due to the low number of antifungal drugs available, their relatively high toxicity and the emergence of antifungal resistance. Given these issues, our investigations have focused on novel derivatives of the antifungal antibiotic Nystatin A1, generated by modifications at the amino...
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Synthesis and Spectroscopic Characterization of Selected Phenothiazines and Phenazines Rationalized Based on DFT Calculation
PublikacjaTwo unique structures were isolated from the phosphorylation reaction of 10H-phenothiazine.The 5,5-dimethyl-2-(10H-phenothiazin-10-yl)-1,3,2-dioxaphosphinane 2-oxide (2a) illustrates theproduct of N-phosphorylation of phenothiazine. Moreover, a potential product of 2a instability,a thiophosphoric acid 2b, was successfully isolated and structurally characterized. Molecule 2a,similarly to sulfoxide derivative...
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Carboxylic acids as efficient corrosion inhibitors of aluminium alloys in alkaline media
PublikacjaThe efficiency of AA5754 aluminium alloy corrosion inhibition achieved with maleic, malic, succinic, tartaric, citric, tricarballylic acids and serine in alkaline environment (pH 11) was examined. Selected corrosion inhibitors are characterized by different numbers and distribution of carbonyl and hydroxyl groups within their molecules. We have proposed and verified a novel approach for determining the adsorption isotherms based...