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Tuning a Hybrid GPU-CPU V-Cycle Multilevel Preconditioner for Solving Large Real and Complex Systems of FEM Equations
PublikacjaThis letter presents techniques for tuning an accelerated preconditioned conjugate gradient solver with a multilevel preconditioner. The solver is optimized for a fast solution of sparse systems of equations arising in computational electromagnetics in a finite element method using higher-order elements. The goal of the tuning is to increase the throughput while at the same time reducing the memory requirements in order to allow...
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A Cu/Zn heterometallic complex with solvent-binding cavity, catalytic activity for the oxidation of 1-phenylethanol and unusual magnetic properties
PublikacjaMononuclear and polymeric complexes of zinc(II) and copper(II) have been synthesized using two isomers of the hemi-salen ligand with a different mutual orientation of donor atoms. The heterometallic Cu/Zn metallocycle features a catalytic niche filled with the molecule of water and molecules of methanol. This unusual compound exhibits both pronounced catalytic activity in the reaction of oxidation of a secondary alcohol to ketone...
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A GPU Solver for Sparse Generalized Eigenvalue Problems with Symmetric Complex-Valued Matrices Obtained Using Higher-Order FEM
PublikacjaThe paper discusses a fast implementation of the stabilized locally optimal block preconditioned conjugate gradient (sLOBPCG) method, using a hierarchical multilevel preconditioner to solve nonHermitian sparse generalized eigenvalue problems with large symmetric complex-valued matrices obtained using the higher-order finite-element method (FEM), applied to the analysis of a microwave resonator. The resonant frequencies of the low-order...
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Solvent Impact on the Diversity of Products in the Reaction of Lithium Diphenylphosphide and a Ti(III) Complex Supported by a tBu2P–P(SiMe3) Ligand
PublikacjaWe present two important trends in the reactivity ofthe titanium complex [MeNacNacTi(Cl){η2-P(SiMe3)-PtBu2}](MeNacNac− = [Ar]NC(Me)CHC(Me)N[Ar]; Ar = 2,6-iPr2Ph)with nucleophilic reagents RLi (R = Ph2P,tBuO, (Me3Si)2N, andtBu2N) depending on the reaction medium. Reaction in nonpolarsolvent (toluene) leads to three main products: via an autoredoxprocess and nucleophilic substitution at the Ti-atom to afford theTi(IV) complex [MeNacNacTi(R){η2-P-PtBu2}]...
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Effect of Acetylation and Beta‐Amylase Treatment on Complexation of Debranched Starch with Naringenin
PublikacjaStarch inclusion complexation has been shown to improve solubility of water insoluble molecules. Potato starch and Hylon VII are acetylated at two levels and then debranched alone or combined with β‐amylase hydrolysis, and its complexes with naringenin are prepared in aqueous conditions and characterized in this study. Both soluble and insoluble complexes are formed with the soluble complex present in the supernatant and the insoluble...
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Cobalt(II) tri-tert-butoxysialanethiolates.Synthesis, properties, crystal and molecular structures of [Co{SSi(OtBu)3}2(L)] and[Co{SSi(OtBu)3}2(L)2] type complexes with monodentate nitrogen ligands.
PublikacjaThe title heteroleptic neutral cobalt(II) tri-tert-butoxysilanethiolate complexes with monodentate nitrogen bases (L) as additional ligands have been prepared by the reactions of [Co{μ-SSi(OtBu)3}{SSi(OtBu)3}(NH3)]2 (1) with respective bases. For pyridine both types have been prepared...
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Complete tumour regressions induced by vaccination with IL-12 gene-transduced tumour cells in combination with IL-15 in a melanoma model in mice
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The Unrestricted Global effort to complete the Closed Or Open after Source Control Laparotomy for Severe Complicated Intra-Abdominal Sepsis (COOL) Trial
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Pseudomonas silesiensis sp. nov. strain A3T isolated from a biological pesticide sewage treatment plant and analysis of the complete genome sequence
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Down-regulation of RdRp complex and activated immune response due to increased arsenic level leads to decreased corona virus replication
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Assessing the eradication potential of fungal biofilms using acacia gum/PVA nanofibers functionalized with geraniol-β cyclodextrin inclusion complex
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The reduction of (ImH)[trans-RuIIICl4(dmso)(Im)] under physiological conditions: preferential reaction of the reduced complex with human serum albumin
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Molecularly imprinted polymers based on deep eutectic solvents as a greenest materials for selective extraction of emerging contaminants from complex samples
PublikacjaSome of the reagents applied in the synthesis of molecularly imprinted polymers (MIPs) may impact on health and the environment. Thus, a new generation of promising green chemicals are nowadays introduced and investigated, including deep eutectic solvents (DESs). DESs seems to be a reasonable choice as they are characterized as non-toxic, low cost, easy to prepare and biodegradable chemicals. This review presents the information...
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π-Stacking attraction vs. electrostatic repulsion: competing supramolecular interactions in a tpphz-bridged Ru(ii)/Au(iii) complex
PublikacjaThe synthesis and characterization of a mixed metal ruthenium(II)/gold(III) complex bridged by tetrapyridophenazine (tpphz) are described. It is isostructural and isoelectronic to the well-known photocatalysts with palladium(II) or platinum(II). Concentration dependent 1H-NMR spectroscopy and XRD studies show that the electrostatic repulsion between the gold(III) moieties exceeds the attractive π-stacking interaction. Theoretical...
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OPTICAL STRAIN MEASUREMENT OF CONCRETE VERSUS MANUAL EXTENSOMETER MEASUREMENT BASED ON THE TEST RC DEEP BEAM IN A COMPLEX STATE OF STRESS
PublikacjaThe purpose of this study is to compare the strain measurement techniques of concrete in R-C element subjected to the monotonic load up to the failure. In the analysis manual extensometer methods of measurements and the optical system ARAMIS for non-contact three-dimensional measurements of deformation was used. The test sample was a cantilever deep beam loaded throughout the depth which was a part of the reinforced concrete deep...
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3-D finite-difference time-domain modelling of ground penetrating radar for identification of rebars in complex reinforced concrete structures
PublikacjaThis paper presents numerical and experimental investigations to identify reinforcing bars using the ground penetrating radar (GPR) method. A novel element of the paper is the inspection of different arrangements of reinforcement bars. Two particular problems, i.e. detection of few adjacent transverse bars and detection of a longitudinal bar located over or under transverse reinforcement, have been raised. An attention was also...
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Efficacious Alkaline Copper Corrosion Inhibition by a Mixed Ligand Copper(II) Complex of 2,2′-Bipyridine and Glycine: Electrochemical and Theoretical Studies
PublikacjaA mixed ligand copper(II) complex, namely, [Cu(BPy)(Gly)Cl]⋅2H2O (CuC) (BPy=2,2′-bipyridine and Gly=glycine), was synthesized and characterized. The synthesized CuC complex was tested as inhibitor to effectively mitigate the corrosion of copper in alkaline solutions using the linear sweep voltammetry (LSV) and linear polarization resistance (LPR) techniques. For the sake of comparison, such two D.C. electrochemical techniques were...
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Revitalizing the Sacral Complex of the Parish of the Sacred Heart of Jesus in Gdynia: A Comprehensive Restoration Project in Alignment with Monument Conservator's Guidelines and Technical Prerequisites
PublikacjaReligiouscomplexes, due to their monumental character, belong to the group of facilities in which carrying out renovation works is difficult. Very often, construction works carried out as part of planned renovation work include not only modernization but also repair works, includingthose related to the reinforcement of structural elements. Renovation work in sacral buildings is particularly difficult when they...
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Enantiomeric Resolution of N,N'-Dimethyldithiodianthranilide through Diastereomeric silver(I) complex. Chiroptical spectra, racemization barrier and molecular self-assembly
PublikacjaN,N'-dimetyloditiodiantranilid, związek o chiralności płaszczyznowej, rozdzielono na enancjomery. Optycznie czynne molekuły uzyskano w wyniku tworzenia chiralnego kompleksu N,N'-dimetyloditiodiantranilidu z solą srebrową kwasu (1S)-kamforosulfonowego. W oparciu o badania rentgenostrukturalne monokryształu uzyskanego kompleksu określono absolutną konfigurację przykoordynowanego ligandu jako (R). Enancjomery N,N'-dimetyloditiodiantranilid...
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Diverse Expression of Selected SMN Complex Proteins in Humans with Sporadic Amyotrophic Lateral Sclerosis and in a Transgenic Rat Model of Familial Form of the Disease
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Regioselective Synthesis of 6‐Vinyl‐3,6‐dihydropyridine‐2(1H)‐ones through Simple Addition of a Vinylmagnesium “Ate” Complex to 2‐Pyridones
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Structural characterization and biological properties of a new dinuclear oxidovanadium(IV) N -(phosphonomethyl)iminodiacetate complex with the 4-amino-2-methylquinolinium cation
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Simultaneous determination of ibuprofen and its metabolites in complex equine urine matrices by GC-EI-MS in excretion study in view of doping control
PublikacjaA novel assay for the simultaneous determination of ibuprofen (IBU) and its four probable metabolites, 1-hydroxyibuprofen (1-OH IBU), 2-hydroxyibuprofen (2-OH IBU), 3-hydroxyibuprofen (3-OH IBU) and carboxyibuprofen (CBX IBU) in equine urine samples with the application of Gas Chromatography-Electron Ionization-Mass Spectrometry (GC-EI-MS) has been developed and elaborated. The new approach for sample preparation including minimizing...
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SU-FF-T-192: Complete 3D QA for Rapid Arc Using BANG Polymer Gel and OCTOPUS-IQ Fast Laser CT Scanner
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Chromium-Catalyzed CO2–Epoxide Copolymerization
PublikacjaIminopyrrole, aminopyrrole, and aminophosphine ligands were complexed with various chromium sources, producing eight complexes that were tested for their catalytic behavior toward epoxide–CO2 copolymerization. As elucidated by MALDI-TOF-MS, copolymerizations afforded polycarbonates and poly(ether-carbonates) exhibiting linear or cyclic topologies.
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Metals and metal-binding ligands in wine: Analytical challenges in identification.
PublikacjaBackground Due to important role of metals in the vinification process as well as their impact on the human health, their content in this alcoholic beverage has been extensively studied by many researchers. It is already known that speciation of metals determines their toxicity and bioavailability as well as influences their activity. Understanding the chemistry and knowing the structures of metal complexes could have relevant...
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An insight into the mixed quantum mechanical-molecular dynamics simulation of a ZnII-Curcumin complex with a chosen DNA sequence that supports experimental DNA binding investigations
PublikacjaAn important aspect of research pertaining to Curcumin (HCur) is the need to arrest its degradation in aqueous solution and in biological milieu. This may be achieved through complex formation with metal ions. For this reason, a complex of HCur was prepared with ZnII, that is not likely to be active in redox pathways, minimizing further complications. The complex is monomeric, tetrahedral, with one HCur, an acetate and a molecule...
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Impact of High Pressure on Metallophilic Interactions and Its Consequences for Spectroscopic Properties of a Model Tetranuclear Silver(I)–Copper(I) Complex in the Solid State
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Iminodiacetate complex of cobalt(II) – Structure, physicochemical characteristics, biological properties and catalytic activity for 2-chloro-2-propen-1-ol oligomerization
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Enhanced Mechanical and Electromechanical Properties of Compositionally Complex Zirconia Zr1–x(Gd1/5Pr1/5Nd1/5Sm1/5Y1/5)xO2−δ Ceramics
PublikacjaCompositionally complex oxides (CCOs) or high-entropy oxides (HEOs) are new multi-element oxides with unexplored physical and functional properties. In this work, we report fluorite structure derived compositionally complex zirconia with composition Zr1- x(Gd1/5Pr1/5Nd1/5Sm1/5Y1/5)xO2-δ (x = 0.1 and 0.2) synthesized in solid-state reaction route and sintered via hot pressing at 1350 °C. We explore the evolution of these oxides'...
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Intercalation complex of imidazoacridinone C-1311, a potential anticancer drug, with DNA helix d(CGATCG)2: stereostructural studies by 2D NMR spectroscopy.
PublikacjaImidazoacridinone C-1311 (Symadex®) is a powerful antitumor agent, which successfully made its way through the Phase I clinical trials and has been recommended for Phase II few a years ago. It has been shown experimentally that during the initial stage of its action C-1311 forms a relatively stable intercalation complex with DNA, yet it has shown no base-sequence specificity while binding to DNA. In this paper, the d(CGATCG)2:C-1311...
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Structural motifs in the Cu(II), Mn(II) and Zn(II) complexes based on N,N,N-donor dipodal or N,N,N,N-donor tripodal ligands obtained in situ: Synthesis, crystal structures and xanthine oxidase inhibition properties
PublikacjaA series of four novel transition metal complexes, [Cu(NCS)2L1] (1), [Mn(NCS)2L1] (2) where L1 = bis(1-(3,5-dimethylpyrazolyl)methyl)amine, [Mn(NCS)2L2] (3) and [Zn(NCS)L2]2[Zn(NCS)4] (4) where L2 = tris(1-(3,5-dimethylpyrazolyl)methyl)amine, has been obtained in situ by a one-step, one-pot synthetic path starting from 1-hydroxymethyl-3,5-dimethylpyrazole (L). The isolated complexes were fully characterised by elemental analysis,...
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Repair Augmentation of Unstable, Complete Vertical Meniscal Tears With Bone Marrow Venting Procedure: A Prospective, Randomized, Double-Blind, Parallel-Group, Placebo-Controlled Study
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L1 Cell Adhesion Molecule Overexpression Down Regulates Phosphacan and Up Regulates Structural Plasticity-Related Genes Rostral and Caudal to the Complete Spinal Cord Transection
PublikacjaL1 cell adhesion molecule (L1CAM) supports spinal cord cellular milieu after contusion and compression lesions, contributing to neuroprotection, promoting axonal outgrowth, and reducing outgrowth-inhibitory molecules in lesion proximity. We extended investigations into L1CAM molecular targets and explored long-distance effects of L1CAM rostral and caudal to complete spinal cord transection (SCT) in...
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Synthesis of compounds with C-P-P and C=P-P bond systems based on the phospha-Wittig reaction
PublikacjaA reactivity study of a β-diketiminate titanium(III) phosphanylphosphido complex [MeNacNacTi(Cl){η2-P(SiMe3)-PtBu2}] (1) towards ketones such as benzophenone, 9-fluorenone, acetophenone, cyclopentanone, cyclohexanone and cycloheptanone is reported. The reactions of 1 with aromatic ketones (without α-protons) directly lead to the Ti(III) complex [MeNacNacTi(μ2-Cl)(OSiMe3)] (5) as well as Ti(IV) complexes with the pinacol condensation...
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Discovery of small-molecule regenerative drugs using a model of complex tissue injury in mice. Transcriptomic responses of neurodevelopmental genes during pharmacologically induced regeneration
PublikacjaDespite significant development in regenerative medicine, there is a deficit of effective therapies for wound healing and tissue regeneration. Research performed using animal wound models allows for a better understanding of this complex process, searching for compounds with pro-regenerative properties, and assessing their efficacy and safety. Unfortunately, the lack of adequate preclinical models proves to be an issue as no animal...
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Structure, physicochemical and biological properties of new complex salt of aqua-(nitrilotriacetato-N,O,O′,O″)-oxidovanadium(IV) anion with 1,10-phenanthrolinium cation
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Preparation of MnCo2O4 and Mn1.7CuFe0.3O4 single-layer, and novel MnCo2O4/ Mn1.7CuFe0.3O4 dual-layer spinel protective coatings on complex-shaped metallic interconnects by EPD method
PublikacjaCeramic protective coatings applied to metallic interconnects play a vital role in solid oxide cells (SOCs) preventing interconnect degradation. In this study, uniform, dense, and crack-free single-layer coatings of MnCo2O4, Mn1.7CuFe0.3O4, and dual-layer coatings of MnCo2O4/ Mn1.7CuFe0.3O4 spinel are deposited onto complex-shaped metallic interconnect using electrophoretic deposition (EPD) method. The porosity of sintered MnCo2O4...
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Effect of Hydroxypropylation and Beta-Amylase Treatment on Complexation of Debranched Starch With Naringenin
PublikacjaNaringenin exhibits many health benefits but it has limited water solubility and consequently low bioavailability. The objective of this study is to investigate the effect of hydroxypropylation and enzymatic treatments on starch complexation with naringenin. Potato starch and Hylon VII are hydroxypropylated to two substitution degrees and then debranched or debranched/β‐amylase treated prior to complexing with naringenin. Both...
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Cobalt(II) and Cobalt(III) Tri‐tert‐butoxysilanethiolates. Synthesis, Properties, Crystal and Molecular Structures of [Co{μ‐SSi(OBut)3}{SSi(OBut)3}(NH3)]2 and [Co{SSi(OBut)3}2(NH3)4][SSi(OBut)3] Complexes
PublikacjaThe heteroleptic neutral tri‐tert‐butoxysilanethiolate of cobalt(II) incorporating ammonia as additional ligand (1) has been prepared by the reaction of a cobalt(II) ammine complex with tri‐tert‐butoxysilanethiol in water. Complex 1, dissolved in hexane, undergoes oxidation in an ammonia saturated atmosphere to the ionic cobalt(III) compound 2. Molecular and...
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Reactivity of five- and six-coordinated solvates. A complex formation and crystallographic study of the nickel(II) bromide and iodide systems in di-methyl sulfoxide and N,N`-dimethylpropyleneurea
PublikacjaZbadano kalorymetrycznie i spektrofotometrycznie równowagi kompleksów koordynacyjnych jonu niklu(II) z jonami jodkowymi oraz z jonami bromkowymi w DMPU i w DMSO. Stwierdzono, że w dimetylopropylo-moczniku powstają dwa trwałe mono- i dibromkowe kompleksy niklu(II), zaś w dimetylosulfotlenku jonyniklu(II) istnieją w postaci kompleksu solwatacyjnego. W wyniku badań krystolograficznych stwierdzono, że stały NiBr2 istnieje w DMSO jako...
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Binuclear Co(II), Zn(II) and Cd(II) tri-tert-butoxysilanethiolates. Synthesis, crystal structure and spectroscopic studies.
PublikacjaA series of Co(II), Zn(II) and Cd(II) complexes have been synthesized in reaction of respective metal tri-tert-butoxysilanethiolates with pyrazine 1 and 2 and 1,2-bis(2-pyridyl)ethylene 3–5. All compounds have been characterized by single-crystal X-ray structure determination, elemental analysis, FT-IR and thermogravimetry. Obtained complexes are bimetallic with the formula of [M{SSi(OtBu)3}2(μ-L)]2 and metal ions bridged by N,N′-spacer....
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Development of an orbital shaker-assisted fatty acid-based switchable solvent microextraction procedure for rapid and green extraction of amoxicillin from complex matrices: Central composite design
PublikacjaIn this study, a cheap, fast and simple orbital shaker-assisted fatty acid-based switchable solvent microextraction (OS-FASS-ME) procedure was developed for the extraction of amoxicillin (AMOX) in dairy products, pharmaceutical samples and wastewater prior to its spectrophotometric analysis. Fatty acid-based switchable solvents were investigated for extracting AMOX. The key factors of the OS-FASS-ME procedure were optimized using...
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Author Reply to “Regarding ‘Repair Augmentation of Unstable, Complete Vertical Meniscal Tears With Bone Marrow Venting Procedure: A Prospective, Randomized, Double-Blind, Parallel-Group, Placebo-Controlled Study’”
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Właściwości katalityczne i biomedyczne związków zawierających jony rutenu(II) oraz rutenu(III)
PublikacjaRuthenium complexes appear in scientific publications mainly as catalysts in the olefins metathesis process. In this review, we want to indicate the research niche regarding the use of ruthenium(II) and ruthenium(III) complexes in other catalytic processes, i.e. polymerization or epoxidation of olefins and depolymerization. We would like to combine the catalytic properties of ruthenium(II,III) complex compounds with their biomedical...
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Structural, magnetic and spectral properties of tetrahedral cobalt(II) silanethiolates: a variety of structures and manifestation of field-induced slow magnetic relaxation
PublikacjaBlue crystals of five heteroleptic cobalt(II) silanethiolates 1–5 have been obtained by the reaction of [Co{SSi (tBuO)3}2(NH3)]2 with aminopyridines and aminomethylpyridines at an appropriate molar ratio and their structural, spectral, thermal and magnetic properties have been established and described. All complexes 1–5 contain Co(II) ions in a tetrahedral CoN2S2 environment formed by (tBuO)3SiS− residues and pyridines and present...
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Pro-Cognitive Properties of the Immunomodulatory Polypeptide Complex, Yolkin, from Chicken Egg Yolk and Colostrum-Derived Substances: Analyses Based on Animal Model of Age-Related Cognitive Deficits
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The particle method for simulation of self-organization phenomena
PublikacjaThe aim of the work was to design, implement, and use, in a number of experiments, an abstract software environment (an artificial world)suitable for modelling systems consisting of many moving and interactingobjects distributed in space. The environment, named DigiHive, is directed towards modeling of complex systems manifested by processes of self-organization, self-reproduction and self modifications. The environment is mainly...
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Luminescent properties of Ln3+ doped tellurite glasses containing AlF3
PublikacjaThe low-phonon energy tellurite glasses TeO2-BaO-Bi2O3 and TeO2-BaO-Bi2O3-AlF3 triply doped with Eu3+, Tb3+, Tm3+ ions in two different molar ratios were synthesized using melt-quenching technique. Their structure and luminescence properties were widely investigated by X-ray Diffraction (XRD), Differential Scanning Calorimetry (DSC), Fourier Transform Infrared Spectroscopy (FTIR) and Photoluminescence Spectroscopy (PL). The luminescence...
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Extended phase diagram of RNiC2 family: Linear scaling of the Peierls temperature
PublikacjaPhysical properties for the late-lanthanide-based RNiC2 (R = Dy, Ho, Er, and Tm) ternary compounds are reported. All the compounds show antiferromagnetic ground state with the Néel temperature ranging from 3.4 K for HoNiC2 to 8.5 K for ErNiC2. The results of the transport and galvanomagnetic properties confirm a charge density wave state at and above room temperature with transition temperatures TCDW = 284, 335, 366, and 394 K for...