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Wyniki wyszukiwania dla: HALOGEN BONDS
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Electron-Induced Decomposition of Uracil-5-yl O-(N,N-dimethylsulfamate): Role of Methylation in Molecular Stability
PublikacjaThe incorporation of modified uracil derivatives into DNA leads to the formation of radical species that induce DNA damage. Molecules of this class have been suggested as radiosensitizers and are still under investigation. In this study, we present the results of dissociative electron attachment to uracil-5-yl O-(N,N-dimethylsulfamate) in the gas phase. We observed the formation of 10 fragment anions in the studied range of electron...
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Role of MnO in manganese–borate binary glass systems: a study on structure and thermal properties
PublikacjaStructural and thermal properties of x MnO−(100−x)B2O3 (where x=40, 50 and 60 mol%) glass samples have been investigated with the employment of various techniques. Fourier transform infrared spectroscopy results revealed the influence of MnO on glass matrix. Decrease of B–O bond-related band intensities has been observed. MnO addition was found to introduce broken [BO2O−]n chains. Differential scanning calorimetry (DSC) measurements...
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Reactions of the Lithiated DiphosphinetBu2P-P(SiMe3)Li with [(η6-C6H6)RuCl2]2in the Presence of Tertiary Phosphines
PublikacjatBu2P–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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Dissociative Electron Attachment to 5-Iodo-4-thio-2′-deoxyuridine: A Potential Radiosensitizer of Hypoxic Cells
PublikacjaIn the search for effective radiosensitizers for tumor cells, halogenated uracils have attracted more attention due to their large cross section for dissociation upon the attachment of low-energy electrons. In this study, we investigated dissociative electron attachment (DEA) to 5-iodo-4-thio-2'-deoxyuridine, a potential radiosensitizer using a crossed electron-molecule beam experiment coupled with quadrupole mass spectrometry....
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Local Conformation and Cocrystallization Phenomena in Renewable Diaminoisoidide-Based Polyamides Studied by FT-IR, Solid State NMR, and WAXD
PublikacjaBiobased polyamides synthesized from diaminoisoidide (DAII), 1,4-diaminobutane, and sebacic acid are investigated by FT-IR, 13C{1H} magic-angle spinning/cross-polarization (CP/MAS) NMR spectroscopy, and WAXD. Their molecular conformation and mobility undergo distinct changes as a function of temperature and diaminoisoidide content in the compositions. The presence of randomly distributed diaminoisoidide (DAII) in the polyamides...
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Electron-Induced Decomposition of 5-Bromo-4-thiouracil and 5-Bromo-4-thio-2′-deoxyuridine: The Effect of the Deoxyribose Moiety on Dissociative Electron Attachment
PublikacjaWhen modified uridine derivatives are incorporated into DNA, radical species may form that cause DNA damage. This category of molecules has been proposed as radiosensitizers and is currently being researched. Here, we study electron attachment to 5-bromo-4-thiouracil (BrSU), a uracil derivative, and 5-bromo-4-thio-20 -deoxyuridine (BrSdU), with an attached deoxyribose moiety via the N-glycosidic (N1-C) bond. Quadrupole mass spectrometry...
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Modelling reinforced concrete beams under mixed shear-tension failure with different continuous FE approaches
PublikacjaThe paper presents quasi-static numerical simulations of the behaviour of short reinforced concrete beams without shear reinforcement under mixed shear-tension failure using the FEM and four various constitutive continuum models for concrete. First, an isotropic elasto-plastic model with a Drucker-Prager criterion defined in compression and with a Rankine criterion defined in tension was used. Next, an anisotropic smeared crack...
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Estimation of Average Speed of Road Vehicles by Sound Intensity Analysis
PublikacjaConstant monitoring of road traffic is important part of modern smart city systems. The proposed method estimates average speed of road vehicles in the observation period, using a passive acoustic vector sensor. Speed estimation based on sound intensity analysis is a novel approach to the described problem. Sound intensity in two orthogonal axes is measured with a sensor placed alongside the road. Position of the apparent sound...
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IoT for healthcare applications
PublikacjaThis chapter summarizes IRACON contributions related to the application of IoT in healthcare. It consists of the following three sections. Section 8.1 presents the measurement campaigns and the related statistical analysis to obtain various channel models for wearable and implantable devices. In addition, the importance of physical human-body phantoms used for channel, Specific Absorption Rate (SAR), and Electromagnetic (EM) exposure...
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Application of Doubly Connected Dominating Sets to Safe Rectangular Smart Grids
PublikacjaSmart grids, together with the Internet of Things, are considered to be the future of the electric energy world. This is possible through a two-way communication between nodes of the grids and computer processing. It is necessary that the communication is easy and safe, and the distance between a point of demand and supply is short, to reduce the electricity loss. All these requirements should be met at the lowest possible cost....
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A gap waveguide-based mechanically reconfigurable phase shifter for high-power Ku-band applications
PublikacjaThis paper presents a novel design of a low-loss, reconfgurable broadband phase shifter based on groove gap waveguide (GGW) technology. The proposed phase shifter consists of a folded GGW and three bends with a few pins forming the GGW and one bend attached to a movable plate. This movable plate allows for adjustments to the folded waveguide length, consequently altering the phase of electromagnetic waves. The advantage of GGW...
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The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study
PublikacjaWe report a linear-scaling density functional theory (DFT) study of the structure, wall-polarization absolute band-alignment and optical absorption of several, recently synthesized, open-ended imogolite (Imo) nanotubes (NTs), namely single-walled (SW) aluminosilicate (AlSi), SW aluminogermanate (AlGe), SW methylated aluminosilicate (AlSi-Me), and double-walled (DW) AlGe NTs. Simulations with three different semi-local and dispersion-corrected...
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A Geometrically Simple Compact Wideband Circularly Polarized Antenna
PublikacjaA compact broadband wide-slot circular polarization (CP) antenna is proposed. An inverted L-shape parasitic strip at the open end of a microstrip line extension and a slot modification is applied to attain wideband CP. The advantage of this technique is simplicity which makes it readily re-designable for different frequency bands. To demonstrate the concept, three designs working at different frequencies are obtained. The redesign...
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Removal of persistant organic pollutants from landfill leachates treated in three constructed wetland systems
PublikacjaThe objective of the study was assessment of occurrence and removal of two groups of persistent organic pollutants: polycyclic aromatic hydrocarbons (PAHs) and polychlorinated biphenyls (PCBs) in landfill leachate (LL) treated in three constructed wetland systems (CWs) of different construction and flow regime. Two subsurface flow systems (SSF) were analyzed: one with horizontal flow and the second one consisting of two vertical...
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Using Statistical Methods to Estimate The Worst Case Response Time of Network Software Running on Indeterministic Hardware Platforms
PublikacjaIn this paper we investigate whether the statistical Worst Case Execution Time (WCET) estimation methods devised for embedded platforms can be successfully applied to find the Worst Case Response Time (WCRT) of a network application running on a complex hardware platform such as a contemporary commercial off-the-shelf (COTS) system. Establishing easy-to-use timing validation techniques is crucial for real-time applications and...
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Pressure effects on the electronic structure and superconductivity of (TaNb)0.67(HfZrTi)0.33 high entropy alloy
PublikacjaEffects of pressure on the electronic structure, electron-phonon interaction, and superconductivity of the high entropy alloy ( TaNb ) 0.67 ( HfZrTi ) 0.33 are studied in the pressure range 0–100 GPa. The electronic structure is calculated using the Korringa-Kohn-Rostoker method with the coherent potential approximation. Effects of pressure on the lattice dynamics are simulated using the Debye-Grüneisen model and the Grüneisen...
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Receptor for advanced glycation end‐products: Biological significance and imaging applications
PublikacjaThe receptor for advanced glycation end-products (RAGE or AGER) is a transmembrane, immunoglobulin-like receptor that, due to its multiple isoform structures, binds to a diverse range of endo- and exogenous ligands. RAGE activation caused by the ligand binding initiates a cascade of complex pathways associated with producing free radicals, such as reactive nitric oxide and oxygen species, cell proliferation, and immunoinflammatory...
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Non-Perfect Propagation of Information to a Noisy Environment with Self-Evolution
PublikacjaWe study the non-perfect propagation of information for evolving a low-dimensional environment that includes self-evolution as well as noisy initial states and analyse the interrelations between the degree of objectivization and environment parameters. In particular, we consider an analytical model of three interacting qubits and derive its objectivity parameters. The numerical analysis shows that the quality of the spectrum broadcast...
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Stress Relaxation Behaviour Modeling in Rigid Polyurethane (PU) Elastomeric Materials
PublikacjaPolyurethane (PU) has been used in a variety of industries during the past few years due to its exceptional qualities, including strong mechanical strength, good abrasion resistance, toughness, low-temperature flexibility, etc. More specifically, PU is easily “tailored” to satisfy particular requirements. There is a lot of potential for its use in broader applications due to this structure–property link. Ordinary polyurethane items...
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Structured deformation of granular material in the state of active earth pressure
PublikacjaThe paper focuses on the ability of granular materials to undergo structured deformation by analysing the data from the retaining wall model tests and discrete element simulations. The structured deformation means the movement of a granular material which produces a stable, regular pattern of multiple shear bands. The paper's primary purpose is to study this kind of deformation for the selected data representing the state of active...
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Mangiferin Affects Melanin Synthesis by an Influence on Tyrosinase: Inhibition, Mechanism of Action and Molecular Docking Studies
PublikacjaMangiferin is a strong antioxidant that presents a wide range of biological activities. The aim of this study was to evaluate, for the first time, the influence of mangiferin on tyrosinase, an enzyme responsible for melanin synthesis and the unwanted browning process of food. The research included both the kinetics and molecular interactions between tyrosinase and mangiferin. The research proved that mangiferin inhibits tyrosinase...
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Ruthenium(II) and Iridium(III) Complexes as Tested Materials for New Anticancer Agents
PublikacjaThe oncological use of cisplatin is hindered by its severe side eects and a very important resistance problem. To overcome these problems, scientists have attempted to design new generation transition-metal anticancer complexes. In this study, we present new complexes, ruthenium(II) [(6-p-cymene)RuCl(py2CO)]PF6 (1), iridium(III) [(5-Cp)IrCl(py2CO)]PF6 (2), and NH4[IrCl4(py2CO)]H2O (3), based on di-2-pyridylketone (py2CO). The prepared...
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Tailoring Defects in B, N-Codoped Carbon Nanowalls for Direct Electrochemical Oxidation of Glyphosate and its Metabolites
PublikacjaTailoring the defects in graphene and its related carbon allotropes has great potential to exploit their enhanced electrochemical properties for energy applications, environmental remediation, and sensing. Vertical graphene, also known as carbon nanowalls (CNWs), exhibits a large surface area, enhanced charge transfer capability, and high defect density, making it suitable for a wide range of emerging applications. However, precise...
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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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Progress in ATRP-derived materials for biomedical applications
PublikacjaThe continuing wave of technological breakthroughs and advances is critical for engineering well- defined materials, particularly biomaterials, with tailored microstructure and properties. Over the last few decades, controlled radical polymerization (CRP) has become a very promising option for the synthesis of precise polymeric materials with an unprecedented degree of control over mo lecular architecture. Atom transfer radical...
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Boron-Doped Diamond/GaN Heterojunction—The Influence of the Low-Temperature Deposition
PublikacjaWe report a method of growing a boron-doped diamond film by plasma-assisted chemical vapour deposition utilizing a pre-treatment of GaN substrate to give a high density of nucleation. CVD diamond was deposited on GaN substrate grown epitaxially via the molecular-beam epitaxy process. To obtain a continuous diamond film with the presence of well-developed grains, the GaN substrates are exposed to hydrogen plasma prior to deposition....
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Detection of propofol concentrations in blood by Raman spectroscopy
PublikacjaIn this paper we present a proof-of-concept of a Raman spectroscopy-based approach for measuring the content of propofol, a common anesthesia drug, in whole human blood, and plasma, which is intended for use during clinical procedures. This method utilizes the Raman spectroscopy as a chemically–sensitive method for qualitative detection of the presence of a drug and a quantitative determination of its concentration. A number of...
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Ribosomal intergenic spacer analysis as a tool for monitoring methanogenic archaea changes in an anaerobic digester
PublikacjaThe applicability of a newly-designed PCR primer pair in examination of methanogenic Archaea in a digester treating plant biomass was evaluated by Ribosmal Intergenic Spacer Analysis (RISA). To find a suitable approach, three variants of RISA were tested: (1) standard, polyacrylamide gel-based, (2) automated, utilized capillary electrophoresis (GA-ARISA), and (3) automated microfluidics-based (MF-ARISA). All three techniques yielded...
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Computationally Efficient Multi-Objective Optimization of and Experimental Validation of Yagi-Uda Antenna
PublikacjaIn this paper, computationally efficient multi-objective optimization of antenna structures is discussed. As a design case, we consider a multi-parameter planar Yagi-Uda antenna structure, featuring a driven element, three directors, and a feeding structure. Direct optimization of the high-fidelity electromagnetic (EM) antenna model is prohibitive in computational terms. Instead, our design methodology exploits response surface...
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GreedyMAX-type Algorithms for the Maximum Independent Set Problem
PublikacjaA maximum independent set problem for a simple graph G = (V,E) is to find the largest subset of pairwise nonadjacent vertices. The problem is known to be NP-hard and it is also hard to approximate. Within this article we introduce a non-negative integer valued functionp defined on the vertex set V(G) and called a potential function of agraph G, while P(G) = max{vinV(G)| p(v)} is called a potential of G. For any graph P(G) <= D(G),...
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Mechatronic Design Towards Investigation of the Temporo-Mandibular Joint Behaviour
PublikacjaA significant problem of the temporo-mandibular joint (TMJ) research is lack of data concerning geometry and position of TMJ discs. It leads to necessity of developing a driving method of the process optimization, which is based on chosen techniques of mechatronic design. In particular, the latter concerns a technique of experimentally supported virtual prototyping. On this stage, the research is characterized by well-verified...
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A Novel Ru(II) Polypyridine Black Dye Investigated by Resonance Raman Spectroscopy and TDDFT Calculations
PublikacjaThe optical properties of a new(bipyridine)2Ru(4H-imidazole) complex presenting a remarkablebroad absorption in the visible range are investigated. Thestrong overlap of the absorption with the solar radiationspectrum renders the studied complex promising as a blackabsorber and hence as a starting structure for applications inthe field of dye-sensitized solar cells. The correlations betweenstructural and electronic features for...
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Asymmetrical-Slot Antenna with Enhanced Gain for Dual-Band Applications
PublikacjaDual-band operation is an important feature of antennas to be applied in modern communication systems. Although high gain of radiators is rarely of concern in urban areas with densely located broadcasting stations, it becomes crucial for systems operating in more remote environments. In this work, a dual-band antenna with enhanced bandwidth is proposed. The structure consists of a driven element in the form of an asymmetrical radiator/slot...
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Microfluidically Frequency-Reconfigurable Self-Quadruplexing Antenna Based on Substrate Integrated Square-Cavity
PublikacjaIn this article, a novel concept of self-quadruplexing tunable antenna (SQTA) enabled by microfluidic channels is investigated. The operating channels are either filled with air or dielectric liquids to enable frequency tunability. The proposed SQTA is implemented on the substrate-integrated square-cavity (SISC). A swastika-shaped slot is milled on the top-surface of the SISC to create four quarter-mode resonators. The resonators...
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Ultra-Compact Self-Quadruplexing Microfluidically Frequency Reconfigurable Slot Antenna Using Half-Mode SIW
PublikacjaIn this brief, the design of an ultra-compact self-quadruplexing frequency reconfigurable antenna (SQFRA) utilizing a half-mode substrate-integrated waveguide (HMSIW) and microfluidic channels is discussed. Four HMSIW cavities fed by four microstrip lines and slots are used to construct a highly compact antenna. The microstrip feedings to the HMSIW cavities are applied in such a way that the proposed antenna exhibits self-quadruplexing...
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Fast EM-Driven Parameter Tuning of Microwave Circuits with Sparse Sensitivity Updates via Principal Directions
PublikacjaNumerical optimization has become more important than ever in the design of microwave components and systems, primarily as a consequence of increasing performance demands and growing complexity of the circuits. As the parameter tuning is more and more often executed using full-wave electromagnetic (EM) models, the CPU cost of the overall process tends to be excessive even for local optimization. Some ways of alleviating these issues...
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Designing a high-sensitivity dual-band nano-biosensor based on petahertz MTMs to provide a perfect absorber for early-stage non-melanoma skin cancer diagnostic
PublikacjaThe purpose of this study is development of a novel high-performance low-Petahertz (PHz) biosensor for non-melanoma skin cancer (NMSC) diagnosis. The presented device is designed to work within a microwave imaging regime, which is a promising alternative to conventional diagnostic methods such as visual examination, dermoscopy, and biopsy. The suggested biosensor incorporates a dual-band perfect absorber (operating bands at 0.909...
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Theoretical studies of fragmentation processes of neutral and ionized furan molecule
PublikacjaThis PhD thesis focuses on the fragmentation mechanism of the furan molecule in the gas phase. The approach taken in this work comprised of three theoretical methodologies considering the dynamical, energetical and entropic aspects of the studied process. First, molecular dynamics simulations were performed. Next, the potential energy surfaces were explored at the DFT/B3LYP level of theory. Finally, a new statistical Microcanonical...
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Solid Phase Synthesis and Biological Activity of Tuftsin Conjugates
PublikacjaNew tuftsin/retro-tuftsin conjugates were designed and synthesized using a classical fluorenylmethoxycarbonyl (Fmoc) solid phase procedure. All the peptide conjugates were divided into three series: 1,4-dihydroxyanthraquinone (type A), 1-nitroacridine (type B), and 4-carboxyacridone (type C) derivatives. In type A conjugates, the N-terminal group of the peptide chain is directly connected to the anthraquinone ring at C1 (Scheme...
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Ionic conductivity behavior by activated hopping conductivity (AHC) of barium aluminoborosilicate glass–ceramic system designed for SOFC sealing
PublikacjaNon-conducting BaO-B2O3-Al2O3-SiO2 parent glasses designed for solid oxide fuel cell (SOFC) sealing applications were prepared using the melt-quenching technique. The glass formation region was determined according to phase equilibrium relations and was found to be in the composition range 70BaO-(x)Al2O3-(10−x)B2O3-20SiO2 where 3.0 < x < 6.0 wt%. The conductivity values obtained conductivity ranged from 10−5 to 10−10 S/cm at temperatures...
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An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor−Acceptor Dye Assisted by Resonance Raman Spectroscopy
PublikacjaThe excitation energies and gradients in the ground and the first excited state of a novel donor−(π- bridge)−acceptor 4-methoxy-1,3-thiazole-based chromophore were investigated by means of MS-RASPT2/RASSCF and TDDFT in solution. Within both methods, the excitation energies strongly depend on the employed equilibrium structures, whose differences can be rationalized in terms of bond length alternation indexes. It is shown that functionals with...
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Influence of Fragment Size on the Time and Temperature of Ethylene Vinyl Acetate Lamination Decomposition in the Photovoltaic Module Recycling Process
PublikacjaPhotovoltaics is a commercially available and reliable technology with significant potential for long-term growth in nearly all global regions. Several research institutes and companies are working on recycling concepts for thin film modules and modules with crystalline cells. The establishment of recycling and reuse technologies appropriate and applicable to all photovoltaics (PV) modules is a key issue to be addressed as part...
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Core–shell excitation of isoxazole at the C, N, and O K-edges – an experimental NEXAFS and theoretical TD-DFT study
PublikacjaThe near-edge X-ray absorption fine structure (NEXAFS) spectra of the gas-phase isoxazole molecule have been measured by collecting total ion yields at the C, N, and O K-edges. The spectral structures have been interpreted using time-dependent density functional theory (TD-DFT) with the short-range corrected SRC2-BLYP exchange–correlation functional. Experimental and calculated energies of core excitations are generally in good...
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Interval estimator for chlorine monitoring in drinking water distribution systems under uncertain system dynamics, inputs and state measurement errors
PublikacjaThe design of interval observer for estimation of unmeasured state variables for application to drinking water distribution systems is described in this paper. In particular, it considers the design of such observer for estimation of water quality described by free chlorine concentration. An interval observer is derived to produce robust interval bounds on the estimated water quality state variables. The stability and robustness...
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Manifestation of Intermolecular Interactions in the IR Spectra of 2- and 4-Methylmethcathinones Hydrochlorides: DFT Study and Hirshfeld Surfaces Analysis
PublikacjaThis paper reports a Hirshfeld surfaces analysis of crystalline 2- and 4-methylmethcathinone (2-MMC and 4-MMC) hydrochlorides to analyze NH∙Cl and CH∙∙∙Cl intermolecular interactions and approve the formation of the NН2+–Cl– salt fragment in both 2-MMC∙HCl and 4-MMC∙HCl crystals. Two isomeric dimers were separated from the corresponding crystal packing to model IR spectra of the crystalline 2-MMC∙HCl...
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THIRD-ORDER EXPONENTIAL INTEGRATOR FOR LINEAR KLEIN–GORDON EQUATIONS WITH TIME AND SPACE-DEPENDANT MASS
PublikacjaAllowing for space- and time-dependance of mass in Klein–Gordon equations re- solves the problem of negative probability density and of violation of Lorenz covariance of interaction in quantum mechanics. Moreover it extends their applicability to the domain of quantum cosmology, where the variation in mass may be accompanied by high oscillations....
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THIRD-ORDER EXPONENTIAL INTEGRATOR FOR LINEAR KLEIN–GORDON EQUATIONS WITH TIME AND SPACE-DEPENDANT MASS
PublikacjaAllowing for space- and time-dependance of mass in Klein–Gordon equations re- solves the problem of negative probability density and of violation of Lorenz covariance of interaction in quantum mechanics. Moreover it extends their applicability to the domain of quantum cosmology, where the variation in mass may be accompanied by high oscillations....
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Identification and properties of the psychrophilic bacterium Desulfolatea psychrophila single-stranded DNA binding proteins
PublikacjaTo study the biochemical properties of SSB from Desulfolatea psychrophila (DpsSSB), we have cloned the ssb genes obtained by PCR and have developed Escherichia coli overexpression systems. The gene consists of an open reading frame of 426 nucleotides encoding SSB protein of 142 amino acids with a calculated molecular mass of 15.6 kDa and it is the smallest known bacterial SSB protein indentified to date. The amino-acid sequence...
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A new assay for the simultaneous identification and differentiation of Klebsiella oxytoca strains.
PublikacjaKlebsiella oxytoca is the second most frequently identified species of Klebsiella isolated from hospitalized patients. Klebsiella spp. is difficult to identify using conventional methods and is often misclassified in clinical microbiology laboratories. K. oxytoca is responsible for an increasing number of multi-resistant infections in hospitals because of insufficient detection and identification. In this study, we propose a new...
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Interactions of protons with furan molecules studied by collision-induced emission spectroscopy at the incident energy range of 50–1000 eV
PublikacjaInvestigations of the ion-molecule reactions provide insight into many fields ranging from the stellar wind interaction with interstellar media, up to medicine and industrial applications. Besides the applications, the understanding of these processes is itself a problem of fundamental importance. Thus, interactions of protons with the gas-phase furan molecules have been investigated for the first time in the energy range of 50–1000...