Wyniki wyszukiwania dla: POSITRON MOLECULE SCATTERING
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Potential energy curves, transition and permanent dipole moments of KRb
PublikacjaWe present extensive calculations of 48 adiabatic potential energy curves of the KRb molecule. Efforts have been focused on preparing the appropriate basis sets. Compared to previous approaches, the set of new potential energy curves is extended to higher excitations, including the single-excited K(4s2S)+Rb(5d2D) and double-excited K(4p2P)+Rb(5p2P) atomic limits. Larger distances between nuclei are also taken into account. New...
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Investigation of sensing mechanism of Nasicon electrocatalytic sensors in nitrogen dioxide and ammonia
PublikacjaIn this paper a sensing mechanism of Nasicon electrocatalytic sensor in nitrogen dioxide and ammonia is investigated. Both gases are environmentally hazardous and contain nitrogen atom in the molecule. However, it seems that their sensing mechanism in electrocatalytic sensor could be totally different. Namely, the maximum sensitivity for each gas was obtained at different temperatures. Also, different auxiliary layers are formed...
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Properties of ordered titanium templates covered with Au thin films for SERS applications
PublikacjatCurrently, roughened metal nanostructures are widely studied as highly sensitive Raman scattering sub-strates that show application potential in biochemistry, food safety or medical diagnostic. In this workthe structural properties and the enhancement effect due to surface enhanced Raman scattering (SERS) ofhighly ordered nano-patterned titanium templates covered with thin (5–20 nm) gold films are reported.The templates are formed...
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Beyond the helium buffer: 12C−2 rotational cooling in cold traps with H2 as a partner gas: interaction forces and quantum dynamics
Publikacjaabstract = { The scattering cross-sections and corresponding rate coefficients for rotationally inelastic collisions of $^{12}$C$_2$^-$ ($^2 \Sigma_g^+$) with H$_2$ ($^1 \Sigma_g^+$) are presented over a broad range of cold-trap temperatures. They have been calculated using quantum scattering theory that employs a new ab initio potential energy surface. The rate coefficients for the inelastic processes in the anionic partner are...
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Symmetrical and unsymmetrical diphosphanes with diversified alkyl, aryl and amino substituents
PublikacjaWe present the comprehensive study of diphosphanes with diversified substituents regarding their syntheses, structures, and properties. To this end, we have synthesized a series of novel unsymmetrical alkyl, aryl and amino-substituted diphosphanes of the general formula R1R2P-PR3R4 (where R1, R2, R3, R4 = tBu, Ph, Et2N or iPr2N) via salt metathesis reactionof halophosphanes with metal phosphides in high yield. We vastly expanded...
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Modified Peptide Molecules As Potential Modulators of Shelterin Protein Functions; TRF1
PublikacjaIn this work, we present studies on relatively new and still not well-explored potential anticancer targets which are shelterin proteins, in particular the TRF1 protein can be blocked by in silico designed "peptidomimetic" molecules. TRF1 interacts directly with the TIN2 protein, and this protein-protein interaction is crucial for the proper functioning of telomere, which could be blocked by our novel modified peptide molecules....
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Application of nonmetallic frustrated cations in the activation of small molecules
PublikacjaThe concept of nonmetallic frustrated cations has been used in small molecule activation. The in situ generated ambiphilic phosphinoborinium cation activated phenyl isocyanate, diisopropylcarbodiimide, and acetonitrile under very mild conditions without any catalyst, yielding single-, double-, or mixed-activation products. Furthermore, the mechanisms of the reactions of the phosphinoborinium cation with small molecules were elucidated...
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Comparison of simplified sum-over-state expressions to calculate resonance Raman intensities including Franck-Condon and Herzberg-Teller effects
PublikacjaSum-over-state (SOS) expressions to simulate absorption spectroscopy and resonance Raman (RR) scattering including Franck-Condon (FC) and Herzberg-Teller (HT) effects are described. Starting from the general SOS method, several simplified SOS formulae are derived. In particular, within the so-called independent mode displaced harmonic oscillator model, it is shown that including the vibronic structure in the absorption and RR spectra...
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Studies on formation and percolation in ionic liquids/TX-100/water microemulsions
PublikacjaTernary microemulsion systems of H2O/Triton X-100/[BMIM][Tf2N], and H2O/Triton X-100/[BMIM][PF6] were prepared, compared and characterized for phase behavior for different water/surfactant ratios, at 25 °C. It was found that a change of an anion structure in the ionic liquids determines the total monophasic area of the systems. A liquid crystalline mesophase was detected in H2O/Triton X-100/[BMIM][PF6]. The microemulsion domains...
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Colored Tattoo Ink Screening Method with Optical Tissue Phantoms and Raman Spectroscopy
PublikacjaDue to the increasing popularity of tattoos among the general population, to ensure their safety and quality, there is a need to develop reliable and rapid methods for the analysis of the composition of tattoo inks, both in the ink itself and in already existing tattoos. This paper presents the possibility of using Raman spectroscopy to examine tattoo inks in biological materials. We have developed optical tissue phantoms mimicking...
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Simplified Approach for Broadband RF Testing of Low Loss Magneto-Dielectric Samples
PublikacjaIn this paper, an attractive measurement techniqueis proposed to retrieve the broadband permittivity and permeabil-ity of the magneto-dielectric materials. The proposed techniqueis quite novel which mitigates the major problems associatedwith the conventional broadband RF material characterizationtechniques such as numerical instability and phase uncertaintywhen the length of the sample exceeds...
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Nonreciprocal properties of elliptical ferrite coupled line junction
PublikacjaIn this paper the nonreciprocal properties of el-liptical ferrite coupled line (EFCL) junction are examined. In the analysis the technique combining spectral-domain approach (SDA) with coupled-mode method (CMM) is applied. The nu-merical results concerning gyromagnetic coupling coefficient of ferrite coupled lines and scattering matrix of EFCL junction are presented. The obtained results are validated with the use of commercial...
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ELECTRON-IMPACT IONIZATION CROSS SECTIONS CALCULATIONS FOR PURINE AND PYRIMIDINE MOLECULES
PublikacjaCross sections for electron-impact ionization of purine and pyrimidine molecules have been calculated using binary-encounter-Bethe method for electron energies ranging from the ionization threshold up to 5 keV. Ionization cross section for purine molecules is 1.4 times higher than for pyrimidine molecules. Acceptable agreement between experimental and theoretical ionization data for pyrimidine molecule has been found.
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The electronic structure of p-xylylene and its reactivity with vinyl molecules
PublikacjaThe electronic states of p-xylylene molecule were described at the multi-configurational CASSCF/MRMP2 level of theory. The closed-shell singlet state representing the quinoidal p-xylylene molecule was pre-dicted to be the ground electronic state whereas the triplet (benzoidal) and the singlet open-shell states were found to be much higher in energy (by 159 and 423 kJ/mol, respectively, as found at the CASSCF(8,8)/6-31+G(d) level)....
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Deep Eutectic Solvents or Eutectic Mixtures? Characterization of Tetrabutylammonium Bromide and Nonanoic Acid Mixtures
PublikacjaDeep eutectic solvents have quickly attracted the attention of researchers because they better meet the requirements of green chemistry and thus have the potential to replace conventional hazardous organic solvents in some areas. To better understand the nature of these mixtures, as well as expand the possibilities of their use in different industries, a detailed examination of their physical properties, such as density, viscosity,...
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GRAPHENE IN GAS CHEMIRESISTORS
PublikacjaGraphene has a range of unique physical properties which could be exploited in gas sensing. Every atom of graphene may be considered as a surface atom, able to interact even with single molecule of the target gas or vapour species resulting in the ultrasensitive sensor response. In this paper the potential of graphene as a nanomaterial for fabricating chemiresistors was described. Recent development in graphene sensors was considered...
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Monte-Carlo Modeling of Optical Sensors for Postoperative Free Flap Monitoring
PublikacjaThis work aims to develop a numerical tissue model and implement software to simulate photon propagation using the Monte Carlo method to determine design guidelines for a physical measurement system. C++ was used for the simulation program, and Python as a programming environment to create an interface that allows the user to customize individual simulation elements, allowing for increased accuracy and flexibility when simulating...
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Monte-Carlo Modeling of Optical Sensors for Postoperative Free Flap Monitoring
PublikacjaThis work aims to develop a numerical tissue model and implement software to simulate photon propagation using the Monte Carlo method to determine design guidelines for a physical measurement system. C++ was used for the simulation program, and Python as a programming environment to create an interface that allows the user to customize individual simulation elements, allowing for increased accuracy and flexibility when simulating...
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Low energy electron mass stopping power in H2
PublikacjaWe present experimental mass stopping powers of electrons in gaseous H2 obtained with a newly developed electron time-of-flight spectrometer, for the incident electron energy range of 10eV to 25eV. In our procedure the average energy loss is derived from our conversion of measured electron time-of-flight spectra into equivalent electron energy loss spectra so as to obtain the values of mass stopping power for electron scattering...
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Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1 - structural and molecular modeling studies
PublikacjaNystatin A1, a polyene macrolide antifungal antibiotic, in a slightly basic or acidic solution undergoes an intramolecular transformation, yielding a structural isomer, the translactonization product, iso-nystatin A1 with lactone ring diminished by two carbon atoms. Structural evidence is provided by advanced NMR and Mass Spectrometry (MS) studies. Molecular dynamics simulations and quantum mechanics calculations gave the insight...
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H2O˙+ and OH+ reactivity versus furan: experimental low energy absolute cross sections for modeling radiation damage
PublikacjaRadiotherapy is one of the most widespread and efficient strategies to fight malignant tumors. Despite its broad application, the mechanisms of radiation-DNA interaction are still under investigation. Theoretical models to predict the effects of a particular delivered dose are still in their infancy due to the difficulty of simulating a real cell environment, as well as the inclusion of a large variety of secondary processes. This...
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Absence of superconductivity in fluorine-doped neptunium pnictide NpFeAsO
PublikacjaX-ray diffraction, specific heat, magnetic susceptibility and inelastic x-ray scattering measurements on the transurarium oxypnictides NpFeAsO and NpFeAsO0.85F0.15 are presented. No superconductivity down to 2 K was observed upon fluorine doping, contrary to the structurally analogous rare-earth pnictides. No modification of the phonon density of states was observed upon doping with fluorine. We discuss our results in light of...
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Analysis and characterization of coordination compounds by resonance Raman spectroscopy
PublikacjaResonance Raman spectroscopy has become a powerful tool to study excited-state geometries, excited-state charge distributions and photoinduced reaction dynamics in coordination compounds. Due to their rich photophysical properties coordination compounds are utilized for a variety of applications ranging from DNA sensing to photocatalysis. This review features recent applications of various resonance Raman scattering techniques...
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Zero-Pole Electromagnetic Optimization
PublikacjaA fast technique for the full-wave optimization of transmission or reflection properties of general linear timeinvariant high-frequency components is proposed. The method is based on the zeros and poles of the rational function representing the scattering parameters of the device being designed and it is the generalization of the technique developed for the design by optimization of microwave filters. The performance of the proposed...
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Morphology and conductivity investigations of nickel-molybdenium alloy by means of Scanning Spreading Resistance Microscopy
Dane BadawczeElectrolytically deposited nickel-molybdenum alloys are interesting materials because of their high corrosion resistance and low over-potential for hydrogen evolution. Despite many studies devoted to the deposition of these alloys, the mechanism of co-deposition is not fully understood [1]. The aim of the research was to preserve the electrochemically...
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Hydrogen migration observed in fragmentation of the pyridine molecules in collisions with the H+, H2+, He+and He++cations
PublikacjaThe hydrogen atom migration preceding fragmentation of the pyridine molecules by the H+, H2+, He+ and He++ collisions has been investigated in the 5-2000 eV energy range. The pyridine molecule structure is lacking of the NH group, thus formation of the NH radicals is an evidence of the H atom relocation prior to the cation-induced fragmentation. The NH(A3Π) fragmentation yields measured by detecting its A3Π→X3Σ− fluorescence show...
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Azo and azoxythiacrown ethers: synthesis and properties
PublikacjaA series of 16- and 18-membered azo- and azoxythiacrown ethers have been synthesized by reductive macrocyclization of the respective bis(nitrophenoxy)oxaalkanes. The aromatic residues located in the polyether region of the molecule were introduced to macrocyclic skeletons and their affinities toward different groups of metal cations in ion-selective electrodes were described. X-ray structures for one dinitropodand and one azoxybenzothiacrown...
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Transiluminacyjne monitorowanie stanu przestrzeni podpajęczynówkowej
PublikacjaTransiluminacja tkanek ludzkiego ciała w celach diagnostycznych jest stosowana od ponad stu lat. Metoda transiluminacji w bliskiej podczerwieni z rozpraszaniem zwrotnym (NIRT-BSS) umożliwia ciągłe, bezinwazyjne monitorowanie zmian szerokości przestrzeni podpajęczynówkowej, które może być cennym narzędziem w ocenie zagrożenia obrzękiem mózgu. W rozprawie przedstawiono optyczny model rozchodzenia się promieniowania podczerwonego...
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Surface active fatty acid ILs: Influence of the hydrophobic tail and/or theimidazolium hydroxyl functionalization on aggregates formation
PublikacjaNine structurally-related fatty acid ionic liquids have been prepared and their thermal behavior as well as their ability to self-assemble in water has been investigated. The thermal properties were studied by thermal gravimetric analysis (TGA) and differential scanning calorimetry (DSC), while the aggregation behavior was analyzed by tensiometry, isothermal titration calorimetry (ITC), conductometry, dynamic light scattering (DLS),...
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Coherent-wave Monte Carlo method for simulating light propagation in tissue
PublikacjaSimulating propagation and scattering of coherent light in turbid media, such as biological tissues, is a complex problem. Numerical methods for solving Helmholtz or wave equation (e.g. finite-difference or finite-element methods) require large amount of computer memory and long computation time. This makes them impractical for simulating laser beam propagation into deep layers of tissue. Other group of methods, based on radiative...
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Identification of Optocoupler Devices with RTS Noise
PublikacjaThe results of noise measurements in low frequency range for CNY 17 type optocouplers are presented. The research were carried out on devices with different values of Current Transfer Ratio (CTR). The methods for identification of Random Telegraph Signal (RTS) in noise signal of optocouplers were proposed. It was found that the Noise Scattering Pattern method (NSP method) enables to identify RTS noise as non-Gaussian component...
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Communication Model Order Reduction in Hybrid Methods Involving Generalized Impedance Matrix
PublikacjaA novel strategy for the efficient analysis of frequency-domain scattering electromagnetic problems in open and closed domains is presented. A fully automatic model-order reduction technique, called the enhanced reduced-basis method, is applied to increase the efficiency of the hybrid approach, which combines the finite-element and mode-matching methods. Numerical tests show that the proposed algorithm yields reliable and highly...
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Zero-Pole Space Mapping for CAD of Filters
PublikacjaIn this paper, we propose a new space-mapping technique tailored to the CAD of microwave filters. The goal of space mapping is to achieve a satisfactory design with the minimal number of fine model evaluations. In our approach, the filter is represented by a rational function. To quickly align the coarse and fine models, and to speed up the direct optimization of the coarse model, we propose matching the zeros and poles of a rational...
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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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Alternative method for the synthesis of imidazo[5,1-f][1,2,4]triazin-4(3H)-one—a substrate for the preparation of phosphodiesterase (5) inhibitors
PublikacjaImidazo[5,1-f][1,2,4]triazin-4(3H)-ones, as isosteres of purine, are of interest for pharmaceutical research as potential substrates for the synthesis of cGMP-PDE5 inhibitors. We present a novel, alternative method for the synthesis of imidazotriazinones, that differs from the previously reported ones with respect to the method of construction of the triazinone ring in the molecule. The key step in our approach is condensation...
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pH-Responsive Drug Delivery Nanoplatforms as Smart Carriers of Unsymmetrical Bisacridines for Targeted Cancer Therapy
PublikacjaSelective therapy and controlled drug release at an intracellular level remain key challenges for effective cancer treatment. Here, we employed folic acid (FA) as a self-navigating molecule in nanoconjugates containing quantum dots (QDs) and β-cyclodextrin (β-CD) for the delivery of antitumor unsymmetrical bisacridine compound (C-2028) to lung and prostate cancers as well as normal cells. The bisacridine derivative can form the...
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Modelling charge transfer processes in C2+ -tetrahydrofuran collision for ion-induced radiation damage in DNA building blocks
PublikacjaInvestigations of collision-induced processes involving carbon ions and molecules of biological interest in particular DNA building blocks, are crucial to model the effect of radiation on cells in order to improve medical treatments for cancer therapy. Using carbon ions appears to be one of the most efficient ways to increase biological effectiveness to damage cancerous cells by irradiating deep-seated tumors. Therefore, interest...
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Integrable zero-range potentials in a plane
PublikacjaWe examine general statements in the Wronskian representation of Darboux transformations for plane zero-range potentials. Such expressions naturally contain scattering problem solution. We also apply Abel theorem to Wronskians for differential equations and link it to chain equations for Darboux transforms to fix conditions for further development of the underlying distribution concept. Moutard transformations give a convenient...
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A study of the electronic states of pyrimidine by electron energy loss spectroscopy
PublikacjaThe electron energy loss spectra were measured in pyrimidine at the constant electron residual energy varied from 15 meV to 10 eV and in the scattering angle range 0–180°. The spectra were analysed applying an iteration fitting procedure to resolve the energy loss bands corresponding to excitation of the electronic states of pyrimidine. The vertical excitation energies of the singlet states of pyrimidine and of a number of the...
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Quasirelativistic potential energy curves and transition dipole moments of NaRb
PublikacjaWe report on extensive calculations of quasi-relativistic potential energy curves and, for the first time, transition dipole moments including spin-orbit and scalar-relativistic effects of the NaRb molecule. The calculated curves of the 0+, 0-, 1, 2 and 3 molecular states correlate for large internuclear separation with the fourteen lowest atomic energies up to the Na(3s ^2S_{1/2}) + Rb(7s ^2S_{1/2}) atomic limit. Several new features...
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Reactivity of triphosphinoboranes towards H3B·SMe2: access to derivatives of boraphosphacycloalkanes with diverse substituents
PublikacjaTriphosphinoboranes activated the B–H bond in the BH3 molecule without any catalysts at room temperature. Hydroboration reactions led to boraphosphacyloalkanes with diverse structures. The outcomes of reactions depend on the size of the phosphanyl substituent on the boron atom of the parent triphosphinoborane, where derivatives of boraphosphacyclobutane and boraphosphacyclohexane were obtained. Furthermore, the precursor of triphosphinoboranes,...
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DMSO hydration redefined: Unraveling the hydrophobic hydration of solutes with a mixed hydrophilic–hydrophobic characteristic
PublikacjaHydrophobic hydration of solutes with a mixed hydrophilic--hydrophobic characteristics is still poorly understood. This is because both experimental and theoretical methods find it difficult to see the ice-like water structure around the nonpolar solute groups, unlike hydrogen bonds with the hydrophilic groups. In order to unravel this problem, we have investigated DMSO hydration by means of infrared spectroscopy and theoretical...
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Toward Mechanosynthesis of Diamondoid Structures: X. Commercial Capped CNT SPM Tip as Nowadays Available C2 Dimer Placement Tool for Tip-Based Nanofabrication
PublikacjaAccording to Drexler, advanced mechanosynthesis will employ advanced nano-machines, but advanced nano-machines will themselves be products of advanced mechanosynthesis. This circular relationship must be broken via TBN technology development. In this article, the possibility of using easily available commercial CNT tips to assemble carbon-based intermediate generations of nano-devices is considered. Mechanosynthesis of a target...
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Accuracy of the discrete Green's function computations
PublikacjaThis paper discusses the accuracy of the discrete Green's function (DGF) computations. Recently closed-form expression of the DGF and its efficient numerical implementation were presented which facilitate the DGF applications in FDTD simulations of radiation and scattering problems. By carefully comparing the DGF results to those of the FDTD simulation, one can make conclusions about the range of the applicability of the DGF for...
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Electron energy-loss spectroscopy of excited states of the pyridine molecules
PublikacjaElectron energy-loss spectra of the pyridine, C5H5N, molecules in the gas phase have been measured to investigate electronic excitation in the energy range 3.5–10 eV. The applied wide range of residual electron energy and the scattering angle range from 10 ◦ to 180 ◦ enabled to differentiate between optically-allowed and -forbidden transitions. These measurements have allowed vertical excitation energies of the triplet excited...
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Left-handed propagation characteristics of a dielectric and metal-loaded periodic circular waveguide
PublikacjaIn this paper, a periodic dielectric/metallic rod is located in a circular waveguide to obtain left-handed operation. Two geometries of the dielectric/metallic rod are proposed and examined. The dispersion characteristics of the investigated waveguides are obtained using a surface impedance model. Moreover, equivalent circuit models are proposed allowing for calculation of the dispersion characteristics and scattering parameters...
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Novel approach to modeling spectral-domain optical coherence tomography with Monte Carlo method
PublikacjaNumerical modeling Optical Coherence Tomography (OCT) systems is needed for optical setup optimization, development of new signal processing methods and assessment of impact of different physical phenomena inside the sample on OCT signal. The Monte Carlo method has been often used for modeling Optical Coherence Tomography, as it is a well established tool for simulating light propagation in scattering media. However, in this method...
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Use of optical skin phantoms for calibration of dermatological lasers
PublikacjaA wide range of dermatological diseases can be efficiently treated using laser heating. Nevertheless, before the new laser is introduced into clinical practice, its parameters and ability to interact with human skin have to be carefully examined. In order to do that optical skin phantoms can be used. Such phantoms closely imitate the scattering and absorption properties of real human skin tissue along with its thermal properties,...
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Multi-layered tissue head phantoms for noninvasive optical diagnostics
PublikacjaExtensive research in the area of optical sensing for medical diagnostics requires development of tissue phantoms with optical properties similar to those of living human tissues. Development and improvement of in vivo optical measurement systems requires the use of stable tissue phantoms with known characteristics, which are mainly used for calibration of such systems and testing their performance over time. Optical and mechanical...
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Comparison of different extraction techniques of polychlorinated biphenyls from sediments samples.
PublikacjaIn this work, problems that may occur during determination of trace levels of polychlorinated biphenyls in sediment samples are described. Main error sources are connected with extraction of analytes prior to final determination. During model studies, polychlorinated biphenyls have been extracted from sedimentreference material (METRANAL 2) with the use of different solvents (dichloromethane, hexsane, and toluene); the process...