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Reactivity of triphosphinoboranes towards H3B·SMe2: access to derivatives of boraphosphacycloalkanes with diverse substituents
PublicationTriphosphinoboranes activated the B–H bond in the BH3 molecule without any catalysts at room temperature. Hydroboration reactions led to boraphosphacyloalkanes with diverse structures. The outcomes of reactions depend on the size of the phosphanyl substituent on the boron atom of the parent triphosphinoborane, where derivatives of boraphosphacyclobutane and boraphosphacyclohexane were obtained. Furthermore, the precursor of triphosphinoboranes,...
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(R,R)-1-Acetyl-1'-(2,4,6-trinitrophenyl)-2,2'-bipyrrolidine
Publication(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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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublicationN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
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Formation of CN (B2∑+) radicals in the vacuum-ultraviolet photodissociation of pyridine and pyrimidine molecules
PublicationFormation of the excited CN(B2∑+) free radicals in the photodissociation of pyridine (C5H5N) and pyrimidine (C4H4N2) molecules was investigated over the energy ranges 16–27 and 14.7–25 eV, respectively. Photon-induced fluorescence spectroscopy was applied to detect the vibrationally and rotationally excited CN radicals by recording the B2∑+→X2∑+ emission bands (violet system). The measured dissociation yield curves demonstrate...
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Synthesis and characterization of mononuclear Zn(II), Co(II) and Ni(II) complexes containing a sterically demanding silanethiolate ligand derived from tris(2,6-diisopropylphenoxy)silanethiol
PublicationFour heteroleptic complexes of zinc(II), cobalt(II) and nickel(II) containing a monodentate silanethiolate ligand derived from tris(2,6-diisopropylphenoxy)silanethiol (TDST), were prepared and characterized. The geometries of ligands in the complexes are typical: distorted tetrahedral in zinc and cobalt(II) complexes and square planar in nickel(II) compound. Magnetic studies performed for Ni(II) and Co(II) compounds confirm the...
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Numerical solution of threshold problems in epidemics and population dynamics
PublicationA new algorithm is proposed for the numerical solution of threshold problems in epidemics and population dynamics. These problems are modeled by the delay-differential equations, where the delay function is unknown and has to be determined from the threshold conditions. The new algorithm is based on embedded pair of continuous Runge–Kutta method of order p = 4 and discrete Runge–Kutta method of order q = 3 which is used for the...
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Bipartite theory of graphs: outer-independent domination
PublicationLet $G = (V,E)$ be a bipartite graph with partite sets $X$ and $Y$. Two vertices of $X$ are $X$-adjacent if they have a common neighbor in $Y$, and they are $X$-independent otherwise. A subset $D \subseteq X$ is an $X$-outer-independent dominating set of $G$ if every vertex of $X \setminus D$ has an $X$-neighbor in $D$, and all vertices of $X \setminus D$ are pairwise $X$-independent. The $X$-outer-independent domination number...
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Determination of the refractive index and wavelength‐dependent optical properties of few‐layer CrCl3 within the Fresnel formalism
PublicationBased on previous reports on the optical microscopy contrast of mechanically exfoliated few layer CrCl3 transferred on 285 nmand 270 nmSiO2 on Si(100), we focus on the experimental determination of an effective mean complex refractive index via a fitting analysis based on the Fresnel equations formalism. Accordingly, the layer and wavelength-dependent absorbance and reflectance are calculated. Layer and wavelength-dependent optical...
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Global edge alliances in graphs
PublicationIn the paper we introduce and study a new problem of finding a minimum global edge alliance in a graph which is related to the global defensive alliance (Haynes et al., 2013; Hedetniemi, 2004) and the global defensive set (Lewoń et al., 2016). We proved the NP-completeness of the global edge alliance problem for subcubic graphs and we constructed polynomial time algorithms for trees. We found the exact values of the size of the...
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Syntheses and structures of the first terminal phosphanylphosphido complexes of molybdenum(IV)
PublicationThe reactions of R2P-P(SiMe3)Li (R = tBu, iPr2N) with [Cp2MoCl2] yield terminal phosphanylphosphido complexes formally via the insertion of the phosphinidene P-atom into the C - H bond of a cyclopentadienyl ring and the migration of the hydrogen atom or SiMe3 moiety to the molybdenum centre. Solid state structures of [Cp(C5H4P-PtBu2)MoH], [Cp(C5H4P-PtBu2)Mo(SiMe3)] and [Cp{C5H4P-P(NiPr2)2}Mo(SiMe3)] were established by single crystal...
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
PublicationAb initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom interacting with the LiCs molecule were calculated for these states. The lithium atom is placed at various distances and bond angles from the lithium-caesium dimer. Three-body nonadditive forces...
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Effect of nitrogen doping on TiOxNy thin film formation at reactive high-power pulsed magnetron sputtering
PublicationThe paper is focused on a study of formation of TiOxNy thin films prepared by pulsed magnetron sputtering of metallic Ti target. Oxygen and nitrogen were delivered into the discharge in the form of reactive gases O2 and N2. The films were deposited by high-power impulse magnetron sputtering working with discharge repetition frequency f = 250 Hz at low (p = 0.75 Pa) and high (p = 10 Pa) pressure. The substrates were on floating...
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Deposition and characterization of organic polymer thin films using a dielectric barrier discharge with different C2Hm/N2 (m = 2, 4, 6) gas mixtures
PublicationOrganic polymer thin films have been deposited on Si(100) and aluminum coated glass substrates by a dielectric barrier discharge (DBD) operated at medium pressure using different C2Hm/N2 (m = 2, 4, 6) gas mixtures. The deposited films were characterized by various spectroscopic techniques. Fourier transform infrared reflection absorption spectroscopy (FT-IRRAS) revealed the chemical functional groups present in the films. The surface...
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Effect of urea and glycine betaine on the hydration sphere of model molecules for the surface features of proteins
PublicationWater properties may significantly affect protein stability. Osmolytes are compounds that intrinsically affect water in many different ways and thus can influence proteins with this type of indirect mechanism. In this study, we characterize water properties in ternary solutions: model–water–osmolyte, with two model molecules: N-methylacetamide (NMA) and dimethyl sulfoxide (DMSO) and two osmolytes: glycine betaine (TMG)and urea....
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Removal of Siloxanes from Model Biogas by Means of Deep Eutectic Solvents in Absorption Process
PublicationThe paper presents the screening of 20 deep eutectic solvents (DESs) composed of tetrapropylammonium bromide (TPABr) and glycols in various molar ratios, and 6 conventional solvents as absorbents for removal of siloxanes from model biogas stream. The screening was achieved using the conductor-like screening model for real solvents (COSMO-RS) based on the comparison of siloxane solubility in DESs. For the DES which was characterized...
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Water Behavior Near the Lipid Bilayer
PublicationIn 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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Silica Gel Impregnated by Deep Eutectic Solvents for Adsorptive Removal of BTEX from Gas Streams
PublicationThe paper presents the preparation of new adsorbents based on silica gel (SiO2) impregnated with deep eutectic solvents (DESs) to increase benzene, toluene, ethylbenzene, and p-xylene (BTEX) adsorption efficiency from gas streams. The DESs were synthesized by means of choline chloride, tetrapropylammonium bromide, levulinic acid, lactic acid, and phenol. The physico-chemical properties of new sorbent materials, including surface...
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Extractive detoxification of feedstocks for the production of biofuels using new hydrophobic deep eutectic solvents – Experimental and theoretical studies
PublicationThe paper presents a synthesis of novel hydrophobic deep eutectic solvents (DESs) composed of natural components, which were used for removal of furfural (FF) and 5-hydroxymethylfurfural (HMF) from lignocellulosic hydrolysates. The main physicochemical properties of DESs were determined, followed by explanation of the DES formation mechanism, using 1H NMR, 13C NMR and FT-IR analysis and density functional theory (DFT). The most...
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The protective properties of graphene oxide coatings functionalized with phosphorus atoms.
PublicationRecently, electrophoretically deposited graphene oxide coatings are commonly applied as an anti-corrosion layer. However, improper adjustment of electrophoretic deposition (EPD) parameters as well as the hydrophilic nature of graphene oxide contribute to the formation of defects in the coatings and the increase in the wetting properties, respectively, and thus lead to a reduction of protective properties. The growth of wetting...
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Improving automatic surveillance by sound analysis
PublicationAn automatic surveillance system, based on event detection in the video image can be improved by implementing algorithms for audio analysis. Dangerous or illegal actions are often connected with distinctive sound events like screams or sudden bursts of energy. A method for detection and classification of alarming sound events is presented. Detection is based on the observation of sudden changes in sound level in distinctive sub-bands...
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Expedited Yield Optimization of Narrow- and Multi-Band Antennas Using Performance-Driven Surrogates
PublicationUncertainty quantification is an important aspect of engineering design, also pertaining to the development and performance evaluation of antenna systems. Manufacturing tolerances as well as other types of uncertainties, related to material parameters (e.g., substrate permittivity) or operating conditions (e.g., bending) may affect the antenna characteristics. In the case of narrow- or multi-band antennas, this usually leads to...
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The influence of phosphorus fractions in bottom sediments on phosphate removal in semi-natural systems as the 3rd stage of biological wastewater treatment
PublicationThe research was carried out in two semi-natural systems (the polishing ponds in Swarzewo and the free water surface constructed wetland in Zarnowiec) in Poland. They were built as the 3rd stage of a conventional mechanical–biological wastewater treatment plant. These systems were built to improve the quality of the effluent of treated wastewater. In the polishing ponds and FWS wetland system, suspended solids, organic matter as...
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Behavioral state classification in epileptic brain using intracranial electrophysiology
PublicationOBJECTIVE: Automated behavioral state classification can benefit next generation implantable epilepsy devices. In this study we explored the feasibility of automated awake (AW) and slow wave sleep (SWS) classification using wide bandwidth intracranial EEG (iEEG) in patients undergoing evaluation for epilepsy surgery. APPROACH: Data from seven patients (age [Formula: see text], 4 women) who underwent intracranial depth electrode...
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High prevalence of Escherichia coli belonging to the B2+D phylogenetic group in inflammatory bowel disease
PublicationBACKGROUND: It is not clear which species of bacteria may be involved in inflammatory bowel disease (IBD). One way of determining which bacteria might be likely candidates is to use culture-independent methods to identify microorganisms that are present in diseased tissues but not in controls. AIMS: (1) To assess the diversity of microbial communities of biopsy tissue using culture-independent methods; (2) to culture the bacteria...
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Assessment of Connectivity-based Resilience to Attacks Against Multiple Nodes in SDNs
PublicationIn Software Defined Networks (SDNs), the control plane of a network is decoupled from its data plane. For scalability and robustness, the logically centralized control plane is implemented by physically placing different controllers throughout the network. The determination of the number and placement of controllers is known as the Controller Placement Problem (CPP). In the regular (i.e., failure-free) state, the control plane...
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Threshold photoelectron studies of isoxazole over the energy range 9.9-30 eV
PublicationThe threshold photoelectron spectrum of the isoxazole molecule, C3H3NO has been measured over the photon energy range 9.9-30 eV with the use of synchrotron radiation. In the 9.9-10.8 eV range, corresponding to photoionization from the highest occupied molecular orbital 3a"(π3), seven well resolved vibrational series have been observed and their modes are tentatively assigned. A strong adiabatic ionization, with an energy of 11.132...
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Weakly convex domination subdivision number of a graph
PublicationA set X is weakly convex in G if for any two vertices a; b \in X there exists an ab–geodesic such that all of its vertices belong to X. A set X \subset V is a weakly convex dominating set if X is weakly convex and dominating. The weakly convex domination number \gamma_wcon(G) of a graph G equals the minimum cardinality of a weakly convex dominating set in G. The weakly convex domination subdivision number sd_wcon (G) is the minimum...
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Dissociative electron attachment to benzoic acid (C7H6O2)
PublicationThe dissociative electron attachment (DEA) to benzoic acid (C6H5COOH) has been studied using an experimental crossed beam setup of a quadrupole mass spectrometer and a trochoidal electron monochromator. Relative partial cross sections for the DEA to produce negative ion fragments show the main channels for dissociation. The comparison of the present results with the ultraviolet photoelectron spectrum of benzoic acid [J. Meeks,...
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Optimization of Execution Time under Power Consumption Constraints in a Heterogeneous Parallel System with GPUs and CPUs
PublicationThe paper proposes an approach for parallelization of computations across a collection of clusters with heterogeneous nodes with both GPUs and CPUs. The proposed system partitions input data into chunks and assigns to par- ticular devices for processing using OpenCL kernels defined by the user. The sys- tem is able to minimize the execution time of the application while maintaining the power consumption of the utilized GPUs and...
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Ion recognition properties of new pyridine-2,6-dicarboxamide bearing propeller-like pendant residues: multi-spectroscopic approach
PublicationThe synthesis and ion binding properties of new amide derived from propeller-like tris(2-pyridyl)amine and 2,6-pyridinedicarboxylic acid chloride were described. Amide binds divalent metal cations: copper(II), nickel(II), zinc(II), and lead(II) in acetonitrile. In acetonitrile:water mixture (9:1 v/v) amide interacts only with copper(II) and nickel(II) cations forming complexes of 1:1 stoichiometry. It was found that the introduction...
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The importance of a place in a small or medium - Sized Town.- Vol. 2
PublicationPublic space is a matter of concern for international humanitarian organisations. The paper describes the initiative of UNHabitat organisation for the creation of Charter of Public Space and the draft of this document. Next the definition of “place” is provided and the definitions of social capital and the bond between social capital and place attachment are presented. The actions proposed nowadays to create places are described....
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Directed percolation effects emerging from superadditivity of quantum networks
PublicationEntanglement-induced nonadditivity of classical communication capacity in networks consisting of quantum channels is considered. Communication lattices consisting of butterfly-type entanglement-breaking channels augmented, with some probability, by identity channels are analyzed. The capacity superadditivity in the network is manifested in directed correlated bond percolation which we consider in two flavors: simply directed and...
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Wartość miejsca w małym i średnim mieście
PublicationPublic space is a matter of concern for international humanitarian organisations. The paper describes the initiative of UN-Habitat organisation for the creation of Charter of Public Space and the draft of this document. Next the definition of “place” is provided and the definitions of social capital and the bond between social capital and place attachment are presented. The actions proposed nowadays to create places are described....
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Sulfurization of phosphanylphosphinidene ligand: Access to phosphinothioyltrithiophosphonato platinum(II) complexes
PublicationThe reactivity of phosphanylphosphinidene Pt(0) complexes [DppePt(η2-P–PtBu2)] (1) and [(pTol3P)2Pt(η2-P–PtBu2)] (2) toward sulfur was studied. Reactions of 1 and 2 with an excess of sulfur led to the formation of the first transition metal complexes 3 and 4 with phosphinothioyltrithiophosphonato ligands with the formula [tBu2P(=S)–P(=S)S2]2-. In contrast to previous reports on the phosphanylphosphinidene moiety sulfurization,...
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Sczepność międzywarstwowa w nowobudowanych nawierzchniach w Polsce
PublicationW artykule przedstawiono analizę wyników badań sczepności międzywarstwowej warstw asfaltowych przeprowadzonych na podstawie danych z monitoringu właściwości fizyko-mechanicznych warstw asfaltowych z lat 2012-2013. Monitoring prowadziły Laboratoria Drogowe oddziałów GDDKiA w ramach własnych badań kontrolnych podczas realizowanych inwestycji. Analizie poddano 7043 wyników badań sczepności międzywarstwowej badanych próbek, odwierconych...
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Ochrona odbiorników GNSS przed zakłóceniami celowymi
PublicationArtykuł dotyczy zastosowania algorytmów przestrzennego cyfrowego przetwarzania sygnałów dla potrzeb selektywnej eliminacji sygnałów zakłócających pracę odbiorników nawigacji satelitarnej GNSS. Omówiono podatność tych odbiorników na ataki elektroniczne typu zagłuszanie oraz spoofing. Polegają one na celowej emisji sygnałów niepożądanych w paśmie pracy systemu. Następnie przedstawiono koncepcję przeciwdziałania tego rodzaju zakłóceniom...
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Role of the Solvation Water in Remote Interactions of Hyperactive Antifreeze Proteins with the Surface of Ice
PublicationMost protein molecules do not adsorb onto ice, one of the exceptions being so-called antifreeze proteins. In this paper, we describe that there is a force pushing an antifreeze protein molecule away from the ice surface when it is not oriented with its ice-binding plane toward the ice and that this pushing force may be also present even when the protein is oriented with its ice-binding plane toward the ice. This force is absent...
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The influence of screw configuration and screw speed of co-rotating twin screw extruder on the properties of products obtained by thermomechanical reclaiming of ground tire rubber
PublicationThe results of our investigations on the process of continuous thermomechanical reclaiming of ground tire rubber (GTR) carried out using a twin screw extruder are presented.We used a co-rotating twin screw extruder with a special configuration of plasticizing unit, enabling generation of considerable shear forces. The influence of screw configuration and screw speed on breaking of chemical crosslink bonds contained in ground tire...
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Heptaene macrolides biosynthesis by Streptomyces species
PublicationPolyene macrolides are one of the groups of secondary metabolites, generated by microorganisms belonging to the Streptomyces genus. These compounds, containing 3 - 7 conjugated double bonds systems in their molecules exhibit high antifungal activity against a broad spectrum of fungal pathogens with heptaenes demonstrating the highest antifungal potential. At the large extent, efficiency of biosynthesis of these natural products...
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C-1311 (Symadex), a potential anti-cancer drug, intercalates into DNA between A and G moieties. NMR-derived and MD-refined stereostructure of the d(GAGGCCTC) 2 :C-1311 complex
PublicationImidazoacridinone C-1311 (Symadex®) is an antitumor agent which has been recommended for Phase II clinical trials a few years ago. Previously, it was shown experimentally that during the initial stage of its action C-1311 forms stable intercalation complexes with DNA duplexes. Herein, a NMR-derived stereostructure of d(GAGGCCTC)2:C-1311 complex was reported. The ligand was found locating itself between A and G moieties, forming...
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Obtaining and Characterization of the PLA/Chitosan Foams with Antimicrobial Properties Achieved by the Emulsification Combined with the Dissolution of Chitosan by CO2 Saturation
PublicationA new method of obtaining functional foam material has been proposed. The materials were created by mixing the poly lactic acid (PLA) solution in chloroform, chitosan (CS) dissolved in water saturated with CO2 and polyethylene glycol (PEG), and freeze-dried for removal of the solvents. The composite foams were characterized for their structural (SEM, FT-IR, density, porosity), thermal (DSC), functional (hardness, elasticity, swelling...
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Diamine derivatives of dimerized fatty acids and bio-based polyether polyol as sustainable platforms for the synthesis of non-isocyanate polyurethanes
PublicationA series of environmentally friendly non-isocyanate polyurethanes (NIPUs) were successfully prepared via the polyaddition reaction of bio-based polyether polyol-based cyclic carbonate with diamine derivative of dimerized fatty acids. The syntheses of NIPUs were realized by the three-step method in the absence of toxic solvents and, importantly, the process of carbonation did not require the use of elevated pressure. The effect...
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Studies of the Interaction Dynamics in Albumin-Chondroitin Sulfate Systems by Recurrence Method
PublicationThe physicochemical basis of lubrication of articular cartilage is still not fully understood. However, the synergy between components of the synovial fluid can be a crucial factor that could explain this phenomenon. This work presents a nonlinear data analysis technique named the recurrence method, applied to the system involving two components of synovial fluid: albumin and chondroitin sulfate (CS) immersed in a water environment....
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Chemical Aspects of Biological Activity of Isothiocyanates and Indoles, the Products of Glucosinolate Decomposition
PublicationThere is growing evidence that cancer chemoprevention employing natural, bioactive compounds may halt or at least slow down the different stages of carcinogenesis. A particularly advantageous effect is attributed to derivatives of sulfur-organic phytochemicals, such as glucosinolates (GLs) synthesized mainly in Brassicaceae plant family. GLs are hydrolysed enzymatically to bioactive isothiocyanates (ITC) and indoles, which exhibit strong...
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Lead(II) coordination polymers with imidazole-4- and pyrazole-3-carboxylate isomeric linkers: Structural diversity and luminescence properties
PublicationUsing 1H-imidazole-4-carboxylic acid (4imCOOH) and 1H-pyrazole-3-carboxylic acid (3pyrCOOH) coordination polymers [Pb(4imCOO)2(H2O)]n (1) and [Pb2(3pyrCOO)4]n (2) were constructed. Obtained polymers were characterized via FT-IR, X-ray, PL and TG methods. The coordination polyhedron around Pb(II) in 1 is described as distorted pentagonal pyramid with hemidirected coordination sphere (based on DFT calculations). Compound 2 consists...
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Effect of osmolytes of different type on DNA behavior in aqueous solution. Experimental and theoretical studies
PublicationOsmolytes, the small organic molecules accumulated in cells under environmental stress, can modulate the stability of biopolymers such as proteins and DNA. In spite of many years of research, there is no established molecular mechanism of the influence of osmolytes on DNA structure. Here, we used two model osmolytes that denature (urea) or stabilize (trimethylglycine, TMG) proteins to study their effect on DNA in aqueous solutions...
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Obtaining and Characterization of the PLA/Chitosan Foams with Antimicrobial Properties Achieved by the Emulsification Combined with the Dissolution of Chitosan by CO2 Saturation
PublicationA new method of obtaining functional foam material has been proposed. The materials were created by mixing the poly lactic acid (PLA) solution in chloroform, chitosan (CS) dissolved in water saturated with CO2 and polyethylene glycol (PEG), and freeze-dried for removal of the solvents. The composite foams were characterized for their structural (SEM, FT-IR, density, porosity), thermal (DSC), functional (hardness, elasticity, swelling...
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Structural optimization of microjet array cooling system
PublicationThe single phase heat transfer from an upward facing, horizontal copper surface to arrays of impinging water jets was experimentally investigated. Experimental configuration allows for a free-surface unconfined jets flow. Square nozzles 50 × 100 μm arranged in four different geometries were used. Additionally, for the set of two jets array geometry was varied by adjusting the nozzle to nozzle distance. The area averaged heat transfer...
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Efficiency of gas detection algorithms using fluctuation enhanced sensing
PublicationEfficiency of various gas detection algorithms by applying fluctuation enhanced sensing method was discussed. We have analyzed resistance noise observed in resistive WO3- nanowires gas sensing layers. Power spectral densities of the recorded noise were used as the input data vectors for two algorithms: the principal component analysis (PCA) and the support vector machine (SVM). The data were used to determine gas concentration...
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Collision-induced luminescence spectra of pyridine bombarded by 1000 eV He+ cations
PublicationHere we show collision-induced luminescence spectra measured for collisions of the He+cations with thearomatic six-membered ring of the pyridine molecule (C5H5N). Distinct emission bands due to the CH(A2Δ→X2Πr;B2Σ+→X2Πr;C2Σ+→X2Πr), CN(B2Σ+→X2Σ+), C2(d3Πg→a3Πu), and NH(A3Π→X3Σ−) transitions, aswell as atomic H, He, and C lines have been observed. Apart from the He atoms, all the emitters arise from thefragmentation of the pyridine...