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Search results for: SHELTERIN COMPLEX
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Numerical solutions for large deformation problems in geotechnical engineering
PublicationThe problem of large deformations often occurs in geotechnical engineering. Numerical modeling of such issues is usually complex and tricky. The chosen solution has to implicate soil-soil and soil-structure interactions. In this paper, a review of the most popular numerical methods for large deformation problems is presented. The Coupled Eulerian-Lagrangian (CEL) method, the Arbitrary Lagrangian-Eulerian (ALE) method, the Smoothed...
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Thermodynamics aspects of interactions between acridine derivatives and DNA
PublicationDNA is a molecular target for many anticancer and antiviral drugs. Therefore, a clear understanding of the interaction of small molecules with DNA is important in the rational design of ligands that can bind to DNA with high affinity and selectivity. There are several methods to investigate interactions between drug and DNA. Some of them measure changing into DNA structures, such as lengthening and untwisting of helix of DNA. Other...
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Mono- and polynuclear Co(II) silanethiolates with aliphatic diamines
PublicationFour Co(II) complexes, [Co{SSi(OtBu)3}2(dmpda)] 1, [Co{SSi(OtBu)3}2(bda)2]n2 [Co{SSi(OtBu)3}2(pda)2]n3 and [Co{SSi(OtBu)3}2(hda)2]n4 [dmpda = 3-(dimethylamino)-1-propylamine; bda = 1.4-butanediamine; pda = 1.5-pentanediamine; had = 1.6-hexanediamine] have been synthesized and characterized using X-ray diffraction. Complex 1 is mononuclear and contains Co(II) coordinated by dmpda molecule in chelating mode, whereas compounds 3 and...
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Anion binding by p-aminoazobenzene-derived aromatic amides: spectroscopic and electrochemical studies
PublicationThe synthesis and complexing properties of p-aminoazobenzene-derived mono-, bis-, and trisamides were described. Ligands 3 and 4 bind anions, including fluorides, chlorides, bromides, acetates, benzoates, dihydrogen phosphates, hydrogen sulfates, and p-toluenesulfonates, in chloroform forming 1 : 1 complexes. The highest value of stability constant was evaluated for the 4-F− complex (log K = 5.63 ± 0.21). On the basis of 1H NMR,...
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Synthesis and Spectroscopic Properties of New Bis-tetrazoles
PublicationSyntheses of N,N'-phenyltetrazole podands link with aliphatic chains containing oxygen, nitrogen and sulphur atoms, are described. The complexing properties of these compounds towards metal cations (Fe2+, Cu2+, Zn2+, Co2+, Ni2+) were investigated by absorption and infrared spectroscopy. The UV-Vis titrations were performed to estimate the stability constant values of the respective complexes with Cu2+ ion. Changes in UV-Vis absorption...
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An effective method for studying intermolecular interactions in binary liquids with hydrogen bonds: FTIR spectra and ab initio calculations in the N-methylformamide - methanol system
PublicationMolecular complexes in methanol (MeOH)−N-methylformamide (NMF) mixtures were studied based on their FTIR-ATR spectra, to which two methods of analysis were applied: factor analysis and a quantitative version of the difference-spectra method. The mean composition of a complex between NMF and MeOH molecules over the whole range of mixture compositions was determined. Absorbing species differentiated with regard to the interaction...
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Collagen type II–hyaluronan interactions – the effect of proline hydroxylation: a molecular dynamics study
PublicationHyaluronan–collagen composites have been employed in numerous biomedical applications. Understanding the interactions between hyaluronan and collagen is particularly important in the context of joint cartilage function and the treatment of joint diseases. Many factors affect the affinity of collagen for hyaluronan. One of the important factors is the ratio of 3- or 4-hydroxy proline to proline residues. This article presents...
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Assessment of the factors influencing on the formation of energy-oriented modes of electric power consumption by water-drainage installations of the mines
PublicationPurpose. Performing the analysis to determine energy-efficient modes and assess the characteristics of the main indicators of electric power consumption by mine water-drainage installations based on the developed research mathematical model. Methods. To achieve the purpose set, a methodology is used to develop the multiple multifactor correlation-regression modeling with respect to the modes of electric power consumption by electrical...
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A novel method of local chirp-rate estimation of LFM chirp signals in the time-frequency domain
PublicationIn the paper, novel dynamic representations of a complex signal in the time-frequency domain are introduced. The proposed approach is based on using the gradient of the short-time Fourier transform complex phase. A channelized instantaneous complex frequency (CICF) and a complex local group delay (CLGD) are included in the presented signal representations. An application of the newly-introduced distributions is demonstrated by...
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How do sterols determine the antufungal activitiy of amphotericin B? Free energy of binding between the drug and its membrane targets.
PublicationAmphotericin B (AmB) is a well-known polyene antibiotic used to treat systemic fungal infections. It is commonly accepted that the presence of sterols in the membrane is essential for the AmB biological activity, that is, for the formation of transmembrane ion channels. The selective toxicity of AmB for fungal cells is attributed to the fact that it is more potent against fungal cell membranes containing ergosterol than against...
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Defining a novel domain that provides an essential contribution to site-specific interaction of Rep protein with DNA
PublicationAn essential feature of replication initiation proteins is their ability to bind to DNA. In this work, we describe a new domain that contributes to a replication initiator sequence-specific interaction with DNA. Applying biochemical assays and structure prediction methods coupled with DNA–protein crosslinking, mass spectrometry, and construction and analysis of mutant proteins, we identified that the replication initiator of the...
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State of the art in sample preparation for human breast milk metabolomics—merits and limitations
PublicationHuman breast milk (HBM) contains metabolites that are diverse in chemical structure and concentration. These metabolites range from high-abundance to low-abundance compounds and from polar to nonpolar. This complex nature of HBM makes HBM samples difficult to analyze, especially in global metabolomic studies for the determination and characterization of complete sets of metabolites. In this review, the state of the art in sample...
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A Comprehensive Review: Applications of the Kozeny–Carman Model in Engineering with Permeability Dynamics
PublicationIn this review article, we investigate the dynamic nature of the Kozeny–Carman Model concerning permeability and its application in engineering contexts. Providing insights into the changing dynamics of permeability within mining, petroleum, and geotechnical engineering, among other engineering applications. While some are complex and require additional modifcations to be applicable, others are simple and still function in specifc...
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Contemporary multifunctional buildings towards a sustainable development of the housing environment
PublicationDevelopment of contemporary urban centers depends on the basis that buildings present more and more complex structures in terms of size and purpose. They are referred to as multifunctional buildings. This aspiration has its origins in the development of urban centers and in the desire to optimize the built-up areas. The article presents the theory of the approach to the design of multifunctional buildings with a focus on the residential...
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Reactions of the Lithiated DiphosphinetBu2P-P(SiMe3)Li with [(η6-C6H6)RuCl2]2in the Presence of Tertiary Phosphines
PublicationtBu2P–P(SiMe3)Li reacted with [(η6-C6H6)RuCl2]2at–40 °C in the presence of PR3(PR3=PEt3,PEt2Ph, PEtPh2) by the nucleophilic addition of the tBu2P–P(SiMe3) moiety to the benzene ring to yield solely the complexes [(R3P)2Ru(Cl)-{η5-C6H6(Me3SiP–PtBu2)}] (1). These products decomposed slowly at ambient temperature to yield benzene, Ru clusters, and small amounts of the dinuclear ruthenium complexes [{(R3P)2Ru}2(μ,η2:2-P2)2Ru(PR3)2](Ru–Ru)(6)....
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Series of MI[Co(bpy)3][Mo(CN)8]·nH2O (MI = Li (1), K (2), Rb (3), Cs (4); n = 7−8) Exhibiting Reversible Diamagnetic to Paramagnetic Transition Coupled with Dehydration−Rehydration Process
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A Prospective, Randomized, Double-Blind, Parallel-Group, Placebo-Controlled Study Evaluating Meniscal Healing, Clinical Outcomes, and Safety in Patients Undergoing Meniscal Repair of Unstable, Complete Vertical Meniscal Tears (Bucket Handle) Augmented with Platelet-Rich Plasma
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Chirp-rate estimation of FM signals in the time-frequency domain
PublicationNovel dynamic representations of a complex signal in the time-frequency domain including: a channelized instantaneous complex frequency (CICF), a complex local group delay (CLGD) and a channelized instantaneous chirp-rate (CICR) are introduced. The proposed approach is based on the use of the gradient of the short-time Fourier transform complex phase. An interpretation of the newly-introduced distributions especially of the CICR...
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Magnetic anisotropy and structural flexibility in the f ield-induced single ion magnets [Co{(OPPh2) (EPPh2)N}2], E = S, Se, explored by experimental and computational methods
PublicationDuring the last few years, a large number of mononuclear Co(II) complexes of various coordination geometries have been explored as potential single ion magnets (SIMs). In the work presented herein, the Co(II) S = 3/2 tetrahedral [Co{(OPPh2)(EPPh2)N}2], E = S, Se, complexes (abbreviated as CoO2E2), bearing chalcogenated mixed donor-atom imidodiphosphinato ligands, were studied by both experimental and computational techniques. Specifically,...
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Assessment of dynamic characteristics of thin cylindrical sandwich panels with magnetorheological core
PublicationBased on the equivalent single-layer linear theory for laminated shells, free and forced vibrations of thin cylindrical sandwich panels with magnetorheological core are studied. Five variants of available magnetorheological elastomers differing in their composition and physical properties are considered for smart viscoelastic core. Coupled differential equations in terms of displacements based on the generalized kinematic hypotheses...
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Structural and dynamic insights on the EmrE protein with TPP+ and related substrates through molecular dynamics simulations
PublicationEmrE is a bacterial transporter protein that forms an anti-parallel homodimer with four transmembrane helices in each monomer. EmrE transports positively charged aromatic compounds, such as TPP+ and its derivatives. We performed molecular dynamics (MD) simulations of EmrE in complex with TPP+, MeTPP+, and MBTPP+ embedded in a membrane. The detailed molecular properties and interactions were analysed for all EmrE-ligand complexes....
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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
PublicationA 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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Spin-Resolved Band Structure of Hoffman Clathrate [Fe(pz)2Pt(CN)4] as an Essential Tool to Predict Optical Spectra of Metal–Organic Frameworks
PublicationParamount spin-crossover properties of the 3D-Hoffman metalorganic framework (MOF) [Fe(pz)2Pt(CN)4] are generally described on the basis of the ligand field theory, which provides adequate insight into theoretical and simulation analysis of spintronic complexes. However, the ligand field approximation does not take into account the 3D periodicity of the actual complex lattice and surface effects and therefore cannot predict a full-scale...
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Synthesis, physicochemical and theoretical studies on new rhodium and ruthenium dimers. Relationship between structure and cytotoxic activity
PublicationTwo dimeric compounds of the general formulae (Et3NH)2[Rh2(μ2-L)4Cl2] (1) (where L = thiophene-2-carboxylate) and [((η6-p-cymene)Ru)2(μ-Cl)3]PF6 (2) have been synthesized using a new method. The unique anionic complex 1 (space group P bca) has octahedral coordination in which the equatorial positions are occupied by the oxygen atoms of four thiophene-2-carboxylates in a paddle wheel fashion. In complex 2 (space group ), each Ru(II)...
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Synthetic Principles Determining Local Organization of Copolyesters Prepared from Lactones and Macrolactones
PublicationA highly effective and facile technique for catalytic ring-opening copolymerization (cROP) of lactones viz. ε- caprolactone and ε-decalactone with ω-pentadecalactone is being described. The reactions were mediated by Zn- and Cabased tridentate Schiff base complexes and benzyl alcohol as initiator. The catalysts were successfully employed for the preparation of numerous block and random copolymers. To unravel the composition of...
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Temperature Evolution, Material Flow, and Resulting Mechanical Properties as a Function of Tool Geometry during Friction Stir Welding of AA6082
PublicationThe friction stir welding process was simulated for joining AA6082 aluminum alloy with the use of the computational fluid dynamics method. Two different tool geometries were used—a tapered cylindrical pin (simple pin) and a hexagonal pin with grooves (complex pin). The analysis of the simulations performed was discussed in terms of temperature evolution during the process, total heat input, residual stresses and material flow....
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Fortifications of Hel Peninsula in Poland – history, preservation and contemporary adaptation.
PublicationThe Hel Peninsula fortifications are one of the largest and most interesting historic coastal fortification complexes in Poland. Built from the 1930s until demilitarisation at the end of the Cold War, they are now one of the biggest tourist attractions of the region. The article attempts to describe the history of their development, current state and selected problems related to their protection and adaptation for touristic purposes....
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Complexation of amino acids derivatives in water by calix[4]arene phosphonic acids
PublicationSeries of the calix[4]arene phosphonic acids with various substituents at the lower rim was synthesized. Complexing properties of these receptors towards methyl esters of six amino acids strongly depended on the calix[4]arene conformation flexibility. The complex formation processes were monitored using 1H NMR spectroscopy (deuterated phosphate buffer at pD 7.3, 22 oC) and association constant values were evaluated. Inherently...
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Determination of Terpene Profile in Cape gooseberry (Physalis peruviana L.) with Use of HS-SPME/GCxGC-TOFMS Method
PublicationFresh fruits and products made of them, especially fruit juice, provide the basic energetic substances (simple and complex sugars) and are a source of health beneficial vitamins, macro and microelements, antioxidants and compounds which are classified together with essential oils (for example terpenes), which positively affect human s health. The terpenes profile of cape gooseberry was determined by headspace solid--phase microextraction...
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Design of a Distributed System using Mobile Devices and Workflow Management for Measurement and Control of a Smart Home and Health
PublicationThe paper presents design of a distributed system for measurements and control of a smart home including temper- atures, light, fire danger, health problems of inhabitants such as increased body temperature, a person falling etc. This is done by integration of mobile devices and standards, distributed service based middleware BeesyCluster and a workflow management system. Mobile devices are used to measure the parameters and are...
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Intermolecular Hydrogen Bonding Directed by Aryl–Perfluoroaryl π–π Stacking Interactions
PublicationThe crystal structures of five compounds capable of forming self-complementary hydrogen bonds but crystallizing as catemers or creating more complex crystal structures were compared with their complexes prepared by cocrystallization with perfluoroaryl compounds. The results of X-ray diffraction revealed that in all the cases the π–π stacking interactions caused reorganization of hydrogen bonds and induced creation of the expected...
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Photophysical processes in the selected white organic light-emitting diodes
PublicationThe first part discusses history of organic emitters, the scope of the work, phenomena in molecular systems, types of architectures in OLEDs, types of OLEDs emitting white light with examples from the literaturę and a description of the parameters chcracterizing LEDs. The second part describes materials, production of the samples, the measurement systems and results. In chapter 8.1 the results for the OLEDs based on emission from...
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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
PublicationThe 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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Mapping the Transglycosylation Relevant Sites of Cold-Adapted β-D-Galactosidase from Arthrobacter sp. 32cB
PublicationB-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
PublicationBackground: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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Determination of fuel combustion product in airport runoff water samples using liquid–liquid extraction with gas chromatography–spectrometry
PublicationDetermination of xenobiotics in samples of airport runoff water is both a complex and indispensable task due to an increasing threat resulting from the activities of numerous airports. The aim of this study was to develop, optimize, and validate a procedure based on liquid–liquid extraction (LLE) coupled with gas chromatography–mass spectrometry (GC–MS) for the determination of polycyclic aromatic hydrocarbons (PAHs). So far, no...
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Pavilion Hospitals Of West Prussia In The 19th Century – Evolution Of The Idea
PublicationIn the 19th century a number of modern curative and healthcare hospitals with complex functional and spatial layout were erected in the territory of the West Prussia. The largest of them were specialist centers treating physical and mental illnesses and disabilities: institutions for mentally ill patients (including addicts), epileptics and disabled people. Apart from the medical treatment section, there were administrative, social...
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Renovation works in buildings in the area of former defensive fortifications
Publicationhe paperpresents the Complex of Buildings which was created in Gdańsk as a result of the reconstruction and development of the remains of the defensive fortifications of Redita Napoleońska. Some of the buildings of the Building Complex, after many years of operation, were in an emergency condition and required urgent renovation and repair work. The papercontains a detailed analysis of the technicalcondition of individual...
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The potential of LC–MS technique in direct analysis of perfume content
PublicationPerfumes are products that consist of a wide range of natural and synthetic compounds. Due to complex composition, the determination of their ingredients is a difficult task. Most of the perfume components are either volatile or semi-volatile; however, most of the attention has been paid to volatile ones, and thus, gas chromatography or electronic noses are generally used. Nevertheless, in this study, liquid chromatography coupled...
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The occurrence and role of Nitrospira in nitrogen removal systems
PublicationApplication of the modern microbial techniques changed the paradigm about the microorganisms performing nitrification. Numerous investigations recognized representatives of the genus Nitrospira as a key and predominant nitrite-oxidizing bacteria in biological nutrient removal systems, especially under low dissolved oxygen and substrate conditions. The recent discovery of Nitrospira capable of performing complete ammonia oxidation...
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Semantic Integration of Heterogeneous Recognition Systems
PublicationComputer perception of real-life situations is performed using a variety of recognition techniques, including video-based computer vision, biometric systems, RFID devices and others. The proliferation of recognition modules enables development of complex systems by integration of existing components, analogously to the Service Oriented Architecture technology. In the paper, we propose a method that enables integration of information...
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Structural Control of Photoinduced Dynamics in 4H-Imidazole- Ruthenium Dyes
PublicationThe photoinduced dynamics of a series ofterpyridine 4H-imidazole-ruthenium complexes, which constitutea new family of panchromatic dyes, is investigated. Thedynamics involves two excited states localized within the 4Himidazolesphere. Upon MLCT excitation, an excited state ispopulated, which is localized on the central part of the 4Himidazoleligand caused by its nonplanar conformation. Thepopulation of the second excited state is...
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Fast Design Optimization of Waveguide Filters Applying Shape Deformation Techniques
PublicationThis paper presents an efficient design of microwave filters by means of geometry optimization using shape deformation techniques. This design procedure allows for modelling complex 3D geometries which can be fabricated by additive manufacturing (AM). Shape deforming operations are based on radial basis function (RBF) interpolation and are integrated into an electromagnetic field simulator based on the 3D finiteelement method (FEM)....
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Synteza i badania strukturalne związków kompleksowych miedzi(I) i rtęci(II) z wybranymi ligandami tioamidowymi
PublicationPrzedstawiona rozprawa doktorska poświęcona jest związkom tiokarbonylowym (wybranym tioamidom i tiomocznikom) oraz ich połączeniom kompleksowym z halogenkami miedzi(I) i rtęci(II). Istota i cel takich badań przedstawione są we wstępie pracy. W części teoretycznej opisane zostały kluczowe pierwiastki wchodzące w skład syntezowanych związków kompleksowych (siarka, miedź i rtęć), jak również tioamidy i tiomoczniki. Szczególna uwaga...
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Application of computer assisted modified coupled mode method for the design of polarimetric sensors. Optical Fibres and Their Applications VIII. Białowieża 23-26 stycznia 2002. Ed. J. Dorosz, R.S. Romaniuk. Wykorzystanie zmodyfikowanej metody modów sprzężonych wspomaganej komputerem do projektowania sensorów polarymetrycznych.
PublicationW pracy przedstawiono rozszerzenie zmodyfikowanej metody modów sprzężonych,dzięki, któremu możliwe jest modelowanie szerokiej klasy światłowodów poddanych jednoczesnemu działaniu wielu zaburzeń. W metodzie tej dokonuje się numerycznego rozwiązania równania modów sprzężonych, w wyniku czego możliwa jest analiza przypadków, w których współczynniki sprzężenia modów nie są stałe wzdłuż światłowodu. W wyniku umiejętnej modyfikacji...
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Numerical Test for Stability Evaluation of Discrete-Time Systems
PublicationIn this paper, a new numerical test for stability evaluation of discrete-time systems is presented. It is based on modern root-finding techniques at the complex plane employing the Delaunay triangulation and Cauchy's Argument Principle. The method evaluates if a system is stable and returns possible values and multiplicities of unstable zeros of the characteristic equation. For state-space discrete-time models, the developed test...
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Understainding solid-phase microextraction: key factors influencing the extraction process and trends in improving the technique
PublicationAnalytical chemists are faced with the daunting challenges of accurately monitoring the state of the environment and the processes taking place in it and of determining an enormous range of analytes often present in trace and ultratrace amounts in sample matrixes with complex or variable compositions. Further challenges are presented by the need to introduce new methodologies into current analytical practice and equipment to comply...
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Hopping or Tunneling? Tailoring the Electron Transport Mechanisms through Hydrogen Bonding Geometry in the Boron-Doped Diamond Molecular Junctions
PublicationMechanisms of charge transport in molecular junctions involving hydrogen bonds are complex and remain mostly unclear. This study is focused on the elucidation of the electron transfer in a molecular device consisting of two boron-doped diamond interfaces bound with an aromatic linker and a hydrogen bonding surrogating molecule. The projected local density of states (PLODS) analysis coupled with transmission spectra and current−voltage...
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Development of chromatographic and mass spectrometry conditions for untargeted lipidomic analysis of human breast milk
PublicationHuman breast milk (HBM) is a complex biofluid containing components which are essential for the proper growth of the newborn (for example nutrients such as carbohydrates, proteins, lipids) and also bioactive substances. According to the literature, most of studies involving HBM nutrients investigations focused essentially on the determination of proteins. The molecular composition of lipids in HBM is not well known as the protein...
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Nonlinear fuzzy control of the dissolved oxygen in activated sludge processes
PublicationWastewater treatment plant is generally a complex, multivariable, time varying and nonlinear large scale industrial system. Moreover, interactions between the components are very strong. The dissolved oxygen tracking problem is one of the most complex and fundamental issues of biological processes. Air for the aerated tanks is supplied by aeration system (blowers, pipes, diffusers). It is a complex dynamic system. The new control...