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Search results for: 2D STRUCTURE
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Fluid–Structure Interaction methods for the progressive anatomical and artificial aortic valve stenosis
PublicationCardiovascular system diseases, as aortic valve stenosis, are the main cause of mortality and morbidity among patients. There is still a room for enhancement of the diagnostic and therapeutic procedures, which will lead to improvement of the treatment. One of the remedies are the computer tools to support the medical diagnoses and prostheses design. The development of a procedure for modeling the aortic valves: anatomical tricuspid...
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Digit ratio (2D:4D) does not correlate with daily 17β‐estradiol and progesterone concentrations in healthy women of reproductive age
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Superconductivity in CaBi2
PublicationSuperconductivity is observed with critical temperature Tc = 2.0 K in self-flux-grown single crystals of CaBi2. This material adopts the ZrSi2 structure type with lattice parameters a = 4.696(1) Å, b = 17.081(2) Å and c = 4.611(1) Å. The crystals of CaBi2 were studied by means of magnetic susceptibility, specific heat and electrical resistivity measurements. The heat capacity jump at Tc is DC/gTc = 1.41, confirming bulk superconductivity;...
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Kontrola parametrów obwodu wymuszającego w quasi-statycznych magnetycznych badaniach nieniszczących stali, cz. I: Model analityczny i 2D
PublicationW artykule zaprezentowane zostało dwuwymiarowe modelowanie Metodą Elementów Skończonych (MES) układu do badań nieniszczących (ang. non-destructive testing, w skrócie NDT), składającego się z elektromagnesu jarzmowego i płyty ferromagnetycznej magnesowanej w sposób quasi-statyczny. Wykazane zostały ograniczenia stosowalności opartych na równaniach Maxwella obliczeń analitycznych 1D, które przynoszą zadowalające wyniki jedynie w...
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Modelling method for a class of distributed-lumped parameter systems
PublicationThe paper presents an alternative approach for modelling and order reduction of continuous system. The proposed methodology combines application of two methods: the modal decomposition method and the rigid finite element method. The given continuous structure is divided into 1D continuous substructures. For each 1D substructure modal decomposition and reduction procedure is applied. Interactions between substructures are described...
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A method for the three-dimensional and synchronous resolution of functional and spatial matters in architectural design
PublicationThe article discusses the issue of applied methods of teaching architectural design at Polish universities. The authors review the common methods based on conceptual drawings solving design problems in only two dimensions. After completing the floor plans' sketching process carried out in 2D way the 3D virtual models are made - seldom cardboard mock-ups - to illustrate the final spatial form of the designed object. At the Faculty...
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Enhancing Seismic Performance of Semi-rigid Connection Using Shape Memory Alloy Bolts Considering Nonlinear Soil–Structure Interaction
PublicationSteel Moment-Resisting Frames (SMRFs) have their lateral resistance for their rigid connections, while real conditions have shown that the rigidity of a connection depends on the bolts and the end-plate thickness, which may not provide the assumed rigidity in design process. In this research, the main goal is to enhance the semi-rigid connections using shape memory alloy (SMA) bolts and explore their effects on the seismic limit-state...
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Quantification of DNA Modifications Using Two-Dimensional Ultraperformance Liquid Chromatography Tandem Mass Spectrometry (2D-UPLC-MS/MS)
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Application of Multivariate Adaptive Regression Splines (MARSplines) Methodology for Screening of Dicarboxylic Acids Cocrystal Using 1D and 2D Molecular Descriptors
PublicationDicarboxylic acids (DiAs) are probably one of the most popular cocrystals formers. Due to the high hydrophilicity and non-toxicity, they are promising solubilizes of active pharmaceutical ingredients (APIs). Although DiAs appear to be highly capable of forming multicomponent crystals with various compounds, some systems reported in the literature are physical mixtures the solid state without forming stable intermolecular complex....
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Chemical Pressure Tuning Magnetism from Pyrochlore to Triangular Lattices
PublicationGeometrically frustrated lattices combined with magnetism usually host quantum fluctuations that suppress magnetic orders and generate highly entangled ground states. Three-dimensionally (3D) frustrated magnets generally exist in the diamond and pyrochlore lattices, while two-dimensionally (2D) frustrated geometries contain Kagomé, triangular, and honeycomb lattices. In this work, we reported using chemical pressure to tune the magnetism...
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Morphology and local chain structure of polyamide 6 modified in the solid state with a semi-aromatic nylon salt
PublicationStructural and conformational differences between the polyamide 6 (PA6) homopolymer and two copolymers of PA6 modified in the solid state with 20 and 30 wt% of the semi-aromatic nylon salt of 1,5-diamino-2-methylpentane (Dytek A) and isophthalic acid (IPA) in the feed were investigated. Room temperature wide-angle X-ray diffraction (WAXD) analysis together with 13C{1H} cross-polarization/magic-angle spinning solid-state (CP/MAS)...
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Dynamic effect of the vehicle passing under lightweight footbridge.
PublicationThe paper describes a numerical study of dynamic response of cable-stayed steel footbridge for a big lorry passing underneath. The footbridge is an existing object crossing Wolska street in Warsaw. The structural model of footbridge was verified by dynamic test loading. A numerical study of a vehicle passing under footbridge is presented. 2D and 3D incompressible flow fields are modeled using sliding mesh in transient CFD computation....
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Numerical investigations on early indicators of fracture in concrete at meso-scale.
PublicationFracture is a major reason of the global failure of concretes. The understanding of fracture is important to ensure the safety of structures and to optimize the material behaviour. In particular an early prediction possibility of fracture in concretes is of major importance. In this paper, concrete fracture under bending was numerically analysed using the Discrete Element Method (DEM). The real mesoscopic structure of a concrete...
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Synthesis, crystal structure and spectroscopic characterization of new anionic iridium(III) complexes and their interaction with biological targets
PublicationThe synthesis and characterisation of new anionic iridium(II) complexes (NH4)2[IrCl4(κ2N,N’-H2biim)]2 · 5H2O (1) and ((CH3)2NH2)[IrCl4(κ2N,N’-PyBIm)] · H2O (2) are presented in this article. Spectroscopic methods (1H, 13C and 15N NMR, FTIR, UV-Vis) were used to characterize these new complexes. Solid-state structural analysis (SC-XRD) of complexes 1 and 2 shows a slightly distorted octahedral geometry of Ir(III) ions, which is...
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Site-selective magnetic order of neptunium inNp2Ni17
PublicationWe present the results obtained by superconducting quantum interference device (SQUID) magnetometry, specific heat, and Mossbauer spectroscopy measurements carried out on Np2Ni17 polycrystalline samples. We show that long-range magnetic order, with a moment mu((2b)) similar to 2.25 mu(B), occurs below T-N = 17.5 K on the Np (2b) sites. A nontrivial situation is observed in that the other Np sites (2d) do not take part to the order...
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Polaronic and Mott insulating phase of layered magnetic vanadium trihalide VCl3
PublicationTwo-dimensional (2D) van der Waals (vdW) magnetic 3d-transition metal trihalides are a new class of functional materials showing exotic physical properties useful for spintronic and memory storage applications. In this article, we report the synthesis and electromagnetic characterization of single-crystalline vanadium trichloride, VCl 3 , a novel 2D layered vdW Mott insulator, which has a rhombohedral structure (R3, No. 148) at...
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Drilling couples and refined constitutive equations in the resultant geometrically non-linear theory of elastic shells
PublicationIt is well known that distribution of displacements through the shell thickness is non-linear, in general. We introduce a modified polar decomposition of shell deformation gradient and a vector of deviation from the linear displacement distribution. When strains are assumed to be small, this allows one to propose an explicit definition of the drilling couples which is proportional to tangential components of the deviation vector....
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Visualizing the Dose Distribution and Linear Energy Transfer by 1D and 2D ESR Imaging: A Potassium Dithionate Dosimeter Irradiated with C6+ and N7+ Ions
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Fluorine ions in photocatalysts’ synthesis: an obstacle or an ally? The investigation of photocatalysts in Ti-O-F system
PublicationTitanium(IV) oxide (TiO2) is one of the most promising photocatalysts, which is expected to be applied in the photocatalytic degradation of xenobiotics. For sustainable development and green chemistry approach recently, much effort has been paid to enhance TiO2 photocatalytic activity in UV-vis light by modifying its structure. The photocatalytic process’s complexity cannot be simply described as electron-hole pairs generations...
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Application of Multivariate Adaptive Regression Splines (MARSplines) for Predicting Hansen Solubility Parameters Based on 1D and 2D Molecular Descriptors Computed from SMILES String
PublicationA new method of Hansen solubility parameters (HSPs) prediction was developed by combining the multivariate adaptive regression splines (MARSplines) methodology with a simple multivariable regression involving 1D and 2D PaDEL molecular descriptors. In order to adopt the MARSplines approach to QSPR/QSAR problems, several optimization procedures were proposed and tested. The effectiveness of the obtained models was checked via standard...
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Meso‐scale analyses of size effect in brittle materials using DEM
PublicationThe paper describes numerical meso-scale results of a size effect on strength, brittleness and fracture in brittle materials like concrete. The discrete element method (DEM) was used to simulate the size effect during quasi-static splitting tension with the experimental-based meso-structure. The two-dimensional (2D) calculations were carried out on concrete cylindrical specimens with two diameters wherein two different failure...
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In situ transformation boosts the pseudocapacitance of CuNi-MOF via cooperative orientational and electronic governing
PublicationThe disordered arrangement and thereof inferior conductivity of 2D MOF sheets seriously hinder their practical application. Herein, we propose in situ transformation strategy to architect vertically oriented bimetallic CuNi-MOF as a self-supporting electrode, leading to a decuple high specific capacitance of 1262 C g-1 in comparison with the pristine Ni-MOF powder of 114 C g-1 at 2 A g-1. DFT calculations reveal that introduction...
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Fracture simulations in concrete beam under bending using a mesoscopic model with cohesive elements
PublicationThe main aim of this paper was to investigate a complex fracture process in a concrete beam subjected to 3-point bending test by means of the 2D meso-scale FEM with 4-node cohesive elements embedded in the initial mesh of 3-node solid elements. The material heterogeneity was taken into account by considering 3 different phases (aggregate, cement matrix, ITZs) on the basis of randomly generated internal structure of concrete and...
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Defining the thermal conductivity of thermally heterogeneous hollow wall bricks used as elements for increasing the comfort of buildings
PublicationThe article presents numerical calculation analysis in the scope of determining thermal conductivity coefficientλeq[W/(m·K)] of thermally heterogeneous hollow bricks of thermally heterogeneous structure (a combinationof structural material with thermal insulation material). Numerical calculations were conducted by means ofprofessional software TRISCO-KOBRU 86, serving thermal circulation analysis in a 2D field in stationary approach.The...
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ID and 2D Electron Spin Resonance Imaging (ESRI) of Nitroxide Radicals in Stabilized Poly(acrylonitrile−butadiene−styrene) (ABS): UV vs Thermal Degradation
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Waterborne polyesters partially based on renewable resources
PublicationA new experimental approach for preparing biobased, water-soluble polyesters via titanium(IV) n-butoxide-catalyzed bulk polycondensation is presented. In the described method polymers were obtained from isosorbide, maleic anhydride and poly(ethylene glycol). The chemical structure of the synthesized polyesters was confirmed using 2D NMR spectroscopy and by titration methods. Careful analysis of 2D NMR spectra viz. Correlation Spectra...
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Visual method for detecting critical damage in railway contact strips
PublicationEnsuring an uninterrupted supply of power in the electric traction is vital for the safety of this important transport system. For this purpose, monitoring and diagnostics of the technical condition of the vehicle's power supply elements are becoming increasingly common. This paper presents a new visual method for detecting contact strip damage, based on measurement and analysis of the movement of the overhead contact line (OCL)...
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Adsorption onto zeolites: molecular perspective
Publication2D minerals are among key elements of advanced systems, but the need for understanding their interactions/reactions with materials and systems in which they are involved necessitates tracking their molecular and atomic monitoring. Zeolitic structures are microporous materials formed in the nature through volcanic activities or synthesis. Because of their outstanding physicochemical properties like cation exchange capacity and excellent...
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Agnieszka Potęga dr inż.
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Comparative study of high‑pressure fluid flow in densely packed granules using a 3D CFD model in a continuous medium and a simplified 2D DEM‑CFD approach. Granular Matter
PublicationIzotermiczny ściśliwy jednofazowy przepływ cieczy przez niejednorodną masę ziarnistą składającą się z gęsto upakowanych zachodzących na siebie kul imitujących skałę pod wysokim ciśnieniem zbadano numerycznie przy użyciu dwóch różnych podejść. Pierwsze podejście zwane pełnym modelem 3D CFD stosowało metodę skończonych objętości (FVM) do rozwiązania uśrednionego równania Naviera-Stokesa zakładając model naprężeń Reynoldsa (BSL) w...
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Enhancement of the Magnetic Coupling in Exfoliated CrCl 3 Crystals Observed by Low‐Temperature Magnetic Force Microscopy and X‐ray Magnetic Circular Dichroism
PublicationMagnetic crystals formed by 2D layers interacting by weak van der Waals forces are currently a hot research topic. When these crystals are thinned to nanometric size, they can manifest strikingly different magnetic behavior compared to the bulk form. This can be the result of, for example, quantum electronic confinement effects, the presence of defects, or pinning of the crystallographic structure in metastable phases induced by...
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Solvothermal growth of {0 0 1} exposed anatase nanosheets and their ability to mineralize organic pollutants. The effect of alcohol type and content on the nucleation and growth of TiO2 nanostructures
PublicationHerein, the series of {0 0 1} exposed anatase nanosheets from HF-assisted solvothermal growth synthesis were obtained. The two-dimensional TiO2 were characterized, including both bulk (XRD, DR-UV–Vis, Mott-Schottky) and surface characteristics (N2 sorption, XPS, SEM) with experimental results compiled with Density Functional Theory (DFT) calculations. The effect of alcohol amount and type was studied, demonstrating the crucial...
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Reconstruction of 3D image of corona discharge streamer
PublicationIn this paper, the method of reconstruction of the 3D structure of streamers in DC positive corona discharge in nozzle-to-plate electrode configuration is presented. For reconstructing of 3D image of corona discharge streamer we propose a stereographical method, where streamers are observed from several directions simultaneously. The multi-directional observation enabled to obtain fine positional coordinates of streamers for a...
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Experimental and Numerical Analysis of Air Trapping in a Porous Medium with Coarse Textured Inclusions
PublicationThe paper presents a 2D upward infiltration experiment performed on a model porous medium consisting of fine sand background with two inclusions made of coarser sands. The purpose of the experiment was to investigate the effects of structural air trapping, which occurs during infiltration as a result of heterogeneous material structure. The experiment shows that a significant amount of air becomes trapped in each of the inclusions. Numerical...
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Investigations of quasi-static vortex structures in 2D sand specimen under passive earth pressure conditions based on DEM and Helmholtz-Hodge vector field decomposition.
PublicationArtykuł przedstawia wyniki obliczeń quasi-statycznych struktur wirowych w 2-wymiarowej próbce piasku w warunkach pasywnego parcia gruntu. Zastosowano metodę elementów dyskretnych i dekompozycję Helmholtza-Hodge’a pola wektorowego. Stwierdzono bliską zależność między wirami a miejscem powstania strefy lokalizacji odkształceń stycznych.
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Simulations of high-pressure fluid flow in a pre-cracked rock specimen composed of densely packed bonded spheres using a 3D CFD model and simplified 2D coupled CFD-DEM approach
PublicationW artykule zastosowano dwa różne podejścia do opisu jednofazowego przepływu płynu w wstępnie spękanej próbce skały o niskiej porowatości pod wysokim ciśnieniem. Głównym celem pracy było bezpośrednie porównanie rozkładu ciśnień, gęstości i prędkości płynów we wstępnie pękniętej próbce. Zachowanie próbki imitującej skałę zostało opisane przez gęsto upakowane połączone kohezją kulki z nakładającymi się na siebie elementami. Pierwsze...
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A facile approach to fabricate load-bearing porous polymer scaffolds for bone tissue engineering
PublicationBiodegradable porous scaffolds with oriented interconnected pores and high mechanical are load-bearing biomaterials for bone tissue engineering. Herein, we report a simple, non-toxic, and cost-effective method to fabricate high-strength porous biodegradable scaffolds, composed of a polymer matrix of polycaprolactone (PCL) and water-soluble poly (ethylene oxide) (PEO) as a sacrificial material by integrating annealing treatment,...
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Distinguishing of cocrystals from simple eutectic mixtures: phenolic acids as potential pharmaceutical coformers
PublicationThe 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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Novel, Fully Biobased Semicrystalline Polyamides
PublicationNovel, semicrystalline polyamides and co(polyamides) were synthesized from biobased sebacic acid (SA), 2,5-diamino-2,5-dideoxy-1,4;3,6-dianhydroiditol (diaminoisoidide, DAII) as well as from 1,4-diaminobutane (DAB), also known as putrescine in nature. Low molecular weight polyamides were obtained by melt polycondensation of the salts based on these monomers or by interfacial polycondensation. In order to increase their molecular...
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Mathematical model of pennate muscle
PublicationThe purpose of this study is to create a new mathematical model of pennate striated skeletal muscle. This new model describes behaviour of isolated flat pennate muscle in two dimensions (2D) by taking into account that rheological properties of muscle fibres depend on their planar arrangement. A new mathematical model is implemented in two types: 1) numerical model of unipennate muscle (unipennate model); 2) numerical model of...
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Conformational Studies of [11è12(CN4)]ScyII and [15è16(CN4)]ScyII? Two Scyliorhinin II Analogues by means of 2D NMR Spectroscopy and Theoretical Methods
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An unusual four-nuclear Pb(II)-pyrrole-2-carboxylato polymer: The effect of the lone pair and non-covalent interactions on the supramolecular assembly and fluorescence properties
PublicationThe reaction of Pb(NO3)2 with 1H-pyrrole-2-carboxylic acid (2prCOOH) leads to the formation of a new four-nuclear Pb(II) polymer, [Pb4(2prCOO)8(H2O)]n, which has been characterized by CHN, FT-IR, TG, PL and single-crystal X-ray diffraction methods. In view of the primary Pb–O bonds, Pb1 and Pb3 show hemidirected pentagonal pyramidal geometries, while Pb2 and Pb4 display hemidirected octahedral geometries. The topology of the strongest...
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Limits of enhanced of macro- and meso-scale continuum models for studying size effect in concrete under tension
PublicationThe paper investigates a mechanical quasi-static size effect in concrete during splitting tension at the macro- and meso-level. In experiments, five different diameters of cylindrical concrete specimens were tested. Twodimensional plane strain finite element (FE) simulations were carried out to reproduce the experimental size effect. The size effect in experiments by Carmona et al. was also simulated. Two enhanced continuum concrete...
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A Selection of Starting Points for Iterative Position Estimation Algorithms Using Feedforward Neural Networks
PublicationThis article proposes the use of a feedforward neural network (FNN) to select the starting point for the first iteration in well-known iterative location estimation algorithms, with the research objective of finding the minimum size of a neural network that allows iterative position estimation algorithms to converge in an example positioning network. The selected algorithms for iterative position estimation, the structure of the...
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Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates
PublicationAbstract A series of diaminium thiosulfates, derivatives of diamines: NH2CH2CH(CH3)NH2 (1) and NH2(CH2)nNH2, n = 3-6 (2-5 respectively)and thiosulfuric acid were prepared and their structures determined by crystal X-ray diffraction analysis. Compounds 1, 2 and 4 turned out to be hydrates. The crystal structure of 1,2-proylenediaminium thiosulfate is chiral and exhibits spontaneous resolution. Crystals for both enantiomers...
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Room temperature depinning of the charge-density waves in quasi-two-dimensional 1T-TaS2 devices
PublicationWe report on the depinning of nearly commensurate charge-density waves in 1T-TaS2 thin films at room temperature. A combination of the differential current–voltage measurements with the low-frequency noise spectroscopy provides unambiguous means for detecting the depinning threshold field in quasi-2D materials. The depinning process in 1T-TaS2 is not accompanied by an observable abrupt increase in electric current—in striking contrast...
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Analytical studies on ascosin, candicidin and levorin multicomponent antifungal antibiotic complexes. The stereostructure of ascosin A2
PublicationIn the class of polyene macrolides, there is a subgroup of aromatic heptaenes, which exhibit the highest antifungal activity within this type of antibiotics. Yet, due to their complex nature, aromatic heptaenes were not extensively studied and their potential as drugs is currently underexploited. Moreover, there are many inconsistencies in the literature regarding the composition and the structures of the individual components...
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Synthesis, spectroscopy and computational studies of some biologically important hydroxyhaloquinolines and their novel derivatives
PublicationA series crystalline compounds of methyl and phosphinyl derivatives of 2-methylquinolin-8-ol (1a) and related 5,7-dichloro-2-methylquinolin-8-ol (1b) were quantitatively prepared and characterized by microanalysis, IR, UV-vis and multinuclear NMR spectroscopy. Five of them have been characterized by single crystal X-ray diffraction method. The known compounds, 8-methoxy-2-methylquinoline (2a) and 8-methoxyquinoline (2d), were synthesised...
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Stabilization of N-, N,N-, N,N'-Methylated and Unsubstituted Simple Amidine Salts by Multifurcated Hydrogen Bonds
PublicationIn the light of the usefulness of amidines in medicinal chem., this paper considers the effects on biol. properties and chem. reactivities of org. mols. affected by intramol. interactions. The study of chem. shifts has been an important source of information on the electronic structure of amidine salts and their ability to form non-covalent bonds with nucleic acids. The NMR and IR results demonstrate that hydrogen bonds are...
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Unsaturated, biobased polyesters and their cross-linking via radical copolymerization
PublicationBiobased, unsaturated polyesters derived from isosorbide, maleic anhydride and succinic acid were synthesized and characterized. The presence of maleic anhydride units in the structure of the polyesters allowed converting them into cured coatings by radical copolymerization with cross-linking agents such as 2-hydroxyethyl methacrylate, N-vinyl-2-pyrrolidinone, acrylic acid or methacrylamide. The investigated polyesters were obtained...