Search results for: POSITRON-MOLECULE SCATTERING
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Ab-initio study of electrical and optical properties of allylamine
PublicationThe Density functional theory is one of most promising methodology in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate electrical and optical properties of allylamine (2-propen 1- amine) in terms of accuracy and speed of calculations obtained by selection of DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. Comparison of density of states between molecule...
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Valence and ionic lowest-lying electronic states of small esters studied by high resolution vacuum ultraviolet photoabsorption, photoelectron spectroscopy and ab initio calculations
PublicationEsters are an important class of oxygenated volatile organic compounds used in food flavorings, perfumes and other cosmetic products. They are present in fruits and pheromones and are emitted to the atmosphere naturally. Esters are also formed in the atmosphere as a product of the oxidation of ethers. Some of them form poly-molecule chains and are used in plastics. Phosphoesters form DNA backbone, while nitroesters are known for...
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Optical Parameters Stability Over Time of Porous Phantoms Mimicking Tissues
Open Research DataOptical phantoms are used to validate optical measurement methods. The stability of their optical parameters over time allows them to be used and stored over long-term periods while maintaining their optical parameters. The aim of the presented research was to investigate the stability of fabricated porous phantoms, which can be used as a lung phantom...
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Au nanoparticles identifiction with the use of AFM Volta potential mapping
Open Research DataThe specific physical, chemical and electrochemical electrical properties of gold nanoparticles have led to their extensive use as high-performance chemical and biochemical sensors. The described properties relate to surface plasmon resonance, fluorescence quenching or enhancement, high electrical conductivity and light scattering. The described nanoparticles...
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Nano-structured Pt embedded in the acidic salts of heteropolymolybdate matrices: MS XAFS study
PublicationMultiple-scattering extended X-ray absorption fine structure (MS EXAFS) study combined with TEM and XRD analysis of a novel Pt-based catalyst operating at low temperature fuel cells (FCs) is presented. Innovation in the case of the considered catalyst resides in the use of a porous inorganic matrix of acidic heteropolymolybdate salts as a catalyst support. Obtained results show the relation between the matrix composition and the...
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A Goal-Oriented Error Estimator for Reduced Basis Method Modeling of Microwave Devices
PublicationThis letter proposes a novel a-posteriori error estimator suitable for the reduced order modeling of microwave circuits. Unlike the existing error estimators based on impedance function residuals, the new one exploits the residual error associated with the computation of the scattering matrix. The estimator can be effectively used in the Reduced Basis Method (RBM) to automatically generate reduced-order models. The results of numerical...
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Numerical Characterization of Thresholds for the Focusing 1d Nonlinear Schrödinger Equation
PublicationThe focusing nonlinear Schrödinger equation arises in various physical phenomena and it is therefore of interest to determine mathematical conditions on the initial data that guarantee whether the corresponding solution will blow up in finite time or exist globally in time. We focus on solutions to the mass‐supercritical nonlinear Schrödinger equation (1) in 1D case. In particular, we investigate numerical thresholds between blow...
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Analysis of Corrugated Coaxial Line with the Use of Body of Revolution and Finite Element Method
PublicationA combination of the body-of-revolution and finite element methods is utilized to the analysis of coaxial lines with corrugated rod and wall. Both periodic and non-periodic structures can be investigated. As the structure is axially symmetrical the two dimensional scalar-vector finite element method can be used, which allows for the investigation of complex geometries and is computationally efficient. A generalized impedance matrix...
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Graphene oxide aerogels for adsorptive separation of aromatic hydrocarbons and cycloalkanes
PublicationEfficient separation of benzene and cyclohexane has critical importance for production of commodity chemicals, and is one of the most challenging separations in the industry. Physisorption by recyclable, porous solids has a significant potential in substituting energy-intensive azeotropic or extractive distillation methods. Reduced graphene oxide aerogels (rGOAs) are emerging materials holding great promise for connecting unique...
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Raman spectroscopic investigation of blood and related materials
PublicationThis paper reports preliminary studies on use of Raman spectroscopy for investigation of blood. High quality blood spectra were recorded in-vitro with excitation wavelengths of 830 nm. Because of complex composition of the blood as well as by light attenuation and scattering in the tissues, spectra set up from wide, low-intensive Raman bands and intensive optical background. To get information about origin of bands in Raman spectra...
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Efficient Finite Element Analysis of Axially Symmetrical Waveguides and Waveguide Discontinuities
PublicationA combination of the body-of-revolution and finite element methods is adopted for full-wave analysis of waveguides and waveguide discontinuities involving angular field variation. Such an approach is highly efficient and much more flexible than analytical techniques. The method is performed in two different cases: utilizing a generalized impedance matrix to determine the scattering parameters of a single waveguide section and utilizing...
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Design of Microwave Lossy Filter Based on Substrate Integrated Waveguide (SIW)
PublicationIn this letter, we propose a lossy three-pole Chebyshev filter centered at 5.15 GHz, based on the substrate integrated waveguide (SIW) with scattering characteristics shifted down by 5.68 dB. The filter is composed of three directly coupled SIW cavities with three lossy couplings between nonadjacent resonators. These additional couplings are realized using mixed coupled slot and microstrip lines connected with metal electrode leadless...
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Porous Phantoms Mimicking Tissues – Investigation of Optical Parameter Stability Over Time
PublicationIn terms of optical parameters, optical phantoms can now replace live tissues and be used to validate optical measurement methods. Therefore, whether these parameters would be maintained after storage for 6 months was examined. The absorption and scattering coefficients were obtained from the measured transmittance and reflectance measurements taken 6 months apart and then compared. All of the measurements were conducted using...
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Optical Coherence Tomography for nanoparticles quantitative characterization
PublicationThe unique features of nanocomposite materials depend on the type and size of nanoparticles, as well as their placement in the composite matrices. Therefore the nanocomposites manufacturing process requires inline control over certain parameters of nanoparticles such as dispersion and concentration. Keeping track of nanoparticles parameters inside a matrix is currently a difficult task due to lack of a fast, reliable and cost effective...
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Optical properties of the chemotherapy drugs used in the central nervous system lymphoma therapy: monitoring drug delivery
PublicationOur aim is to optically monitor the delivery of the chemotherapy drugs for brain tumours, particularly used in the central nervous system (CNS) lymphoma therapy. In vivo monitoring would help to optimize the treatment and avoiding unnecessary medications. Moreover, it would be beneficial to be able to measure which of the multi-regimen drugs actually do penetrate and how well into the brain tissue. There exist several potential...
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Supervised-learning-based development of multi-bit RCS-reduced coding metasurfaces
PublicationCoding metasurfaces have been introduced as efficient tools allowing meticulous control over the electromagnetic (EM) scattering. One of their relevant application areas is radar cross section (RCS) reduction, which principally relies on the diffusion of impinging EM waves. Despite its significance, careful control of the scattering properties poses a serious challenge at the level of practical realization. This article is concerned...
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Charge density wave and crystalline electric field effects in TmNiC2
PublicationSingle crystals of TmNiC2 were grown by the optical floating-zone technique and were investigated by x-ray diffraction (XRD), thermal expansion, electrical resistivity, specific heat, and magnetic susceptibility measurements. Single-crystal XRD reveals the formation of a commensurate charge density wave (CDW) characterized by a CDW modulation vector q2c = (0.5, 0.5, 0.5), which is accompanied by a symmetry change from the orthorhombic...
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Inverse Nonlinear Eigenvalue Problem Framework for the Synthesis of Coupled-Resonator Filters With Nonresonant Nodes and Arbitrary Frequency-Variant Reactive Couplings
PublicationA novel, general circuit-level description of coupledresonator microwave filters is introduced in this article. Unlike well-established coupling-matrix models based on frequency-invariant couplings or linear frequency-variant couplings (LFVCs), a model with arbitrary reactive frequencyvariant coupling (AFVC) networks is proposed. The engineered formulation is more general than prior-art ones—with the only restriction that the coupling...
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Standard and modified falling mass impact tests on preplaced aggregatefibrous concrete and slurry infiltrated fibrous concrete
PublicationAlthough several studies have been conducted to evaluate the impact response of concrete using theAmerican Concrete Institute (ACI) 544-2R falling mass impact test, the variations in test results are themain drawback of this testing method. This study aims to reduce the variations in experimental impacttest results by introducing two simple test setup modifications; (1) using coarse or fine aggregate bed-ding as an alternative...
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Dissociative electron attachment and anion-induced dimerization in pyruvic acid
PublicationWe report partial cross sections for the dissociative electron attachment to pyruvic acid. A rich fragmentation dynamics is observed. Electronic structure calculations facilitate the identification of complex rearrangement reactions that occur during the dissociation. Furthermore, a number of fragment anions produced at electron energies close to 0 eV are observed, that cannot originate from single electron-molecule collisions....
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Production of singlet oxygen atoms by photodissociation of oxywater
PublicationQuantum chemical calculations are reported for the energies of the few lowest electronic singlet states of oxywater along dissociation of the oxygen-oxygen bond into water and singlet oxygen using multistate multireference second-order Møller–Plesset perturbation theory. We compute an energy of 21 kcal/mol to remove one oxygen atom in the lowest singlet state. The two lowest excited singlet states have vertical excitation energies...
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Electronic structure and time-dependent description of rotational predissociation of LiH
PublicationThe adiabatic potential energy curves of the ^1Sigma+ and ^1Pi states of the LiH molecule were calculated. They correlate asymptotically to atomic states, such as 2s + 1s, 2p + 1s, 3s + 1s, 3p + 1s, 3d + 1s, 4s + 1s, 4p + 1s and 4d + 1s. A very good agreement was found between our calculated spectroscopic parameters and the experimental ones. The dynamics of the rotational predissociation process of the 1^1Pi state were studied...
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Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities
PublicationThe sum-over-state expressions are derived to calculate the second-order Herzberg–Teller (HT) effects in absorption and resonance Raman spectroscopies. These effects depend on the second derivatives of the transition dipole moment with respect to the vibrational coordinates. The method is applied to the molecule of 1,3-butadiene using density functional theory calculations. It is found that the second-order HT effects are significant...
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Energy conversion in systems-contained laser irradiated metallic nanoparticles - comparison of results from analytical solutions and numerical methods
PublicationThis work introduces the theoretical method of metallic nanoparticles’ (NPs’) heat and mass transfer where the particles are coated on a surface (base), together with considering the case wherein nanoparticles move freely in a pipe. In order to simulate the heat transfer, energy and radiative transfer equations are adjusted to the considered issue. NPs’ properties are determined following the nanofluidic theories, whereas absorption...
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Numerical simulation of cold flow and combustion in a swirl stabilized combustor
PublicationA numerical simulation model was developed to investigate the cold flow and combustion using Ansys FLUENT 2021R1. The governing equations were solved using the pressure-based method, and pressure–velocity coupling was performed using the SIMPLE method. To model the turbulent process, the RSM model was used. Non-premixed model is chosen to solve the chemical kinetics between fuel and oxigen. Radiation heat transfer was calculated...
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Dissociative photo-double-ionization of the isoxazole molecules
PublicationThe five-membered heterocyclic rings are incorporated into a wide variety of structures that play a vital role in many biochemical processes. In particular, the isoxazole molecule appears in many bioactive compounds due to its unique ring structure that consists of one oxygen atom and one nitrogen atom at adjacent positions. The unique atomic composition and bond arrangement of isoxazole imply its specific electronic properties...
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The Metal-Free Regioselective Deuteration of 2-Methylquinolin-8-ol and 2,5-Dimethylquinolin-8-ol, Spectroscopic and Computational Studies
PublicationAbstract: Aim and Background: Introducing deuterium to a molecule is of interest to a wide variety of research, including investigation of reaction mechanisms or kinetics, analysis of drug metabolism, structural elucidation of molecules, and syntheses of isotopically labeled materials used for NMR spectroscopy and medicinal research. Objective: The transition-metal-free regioselective deuteration of 2-methylquinolin-8-ol...
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Brygida Mielewska dr
PeopleBorn on 1 December 1972 in Gdynia. Education and professional experience:June 1997 MSc in Physics, Gdańsk University, Faculty of Mathematics and Physics; October 1997 – August 2003 – Assistant at Gdańsk University of Technology (GUT), Faculty of Applied Physics nad Technical Mathematics, Department of Physics of Electronic Phenomena;June 2003 – PhD in Physics, thesis advisor prof. dr hab. Mariusz Zubek; September 2003- January...
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Light-Induced Transformation of the Aromatic Heptaene Antifungal Antibiotic Candicidin D into Its All-Trans Isomer
PublicationIllumination of the aromatic heptaene macrolide antifungal antibiotic candicicin D with UV light results in an isomerization of the molecule. The product formed after irradiation of the candicidin complex with UV light (λ=365nm), namely, iso-candicidin D, was isolated and subjected to 2D NMR studies, consisting of DQF-COSY, ROESY, TOCSY, HSQC, and HMBC experiments. The obtained spectral data unambiguously evidenced that iso-candicidin...
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Threshold photoelectron studies of isoxazole over the energy range 9.9-30 eV
PublicationThe threshold photoelectron spectrum of the isoxazole molecule, C3H3NO has been measured over the photon energy range 9.9-30 eV with the use of synchrotron radiation. In the 9.9-10.8 eV range, corresponding to photoionization from the highest occupied molecular orbital 3a"(π3), seven well resolved vibrational series have been observed and their modes are tentatively assigned. A strong adiabatic ionization, with an energy of 11.132...
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Influence of sensor design and optical properties of tissue on the photoplethysmographic signal
PublicationPhotopletysmography and an associated technique called pulse oximetry are still explored due to the expectations that they give a lot of information about the state of the patient and, also, due to the fact that they are non invasive. Knowledge about the impact of various parameters on the measured signal leads to a faster and a more reliable way of analyzing measurement results and finding the dependencies between the involved...
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Fast implementation of FDTD-compatible green's function on multicore processor
PublicationIn this letter, numerically efficient implementation of the finite-difference time domain (FDTD)-compatible Green's function on a multicore processor is presented. Recently, closed-form expression of this discrete Green's function (DGF) was derived, which simplifies its application in the FDTD simulations of radiation and scattering problems. Unfortunately, the new DGF expression involves binomial coefficients, whose computations...
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Porous Phantoms Mimicking Tissues—Investigation of Optical Parameters Stability Over Time
PublicationOptical phantoms are used to validate optical measurement methods. The stability of their optical parameters over time allows them to be used and stored over long-term periods, while maintaining their optical parameters. The aim of the presented research was to investigate the stability of fabricated porous phantoms, which can be used as a lung phantom in optical system. Measurements were performed in multiple series with an interval...
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A Novel Synthesis Technique for Microwave Bandpass Filters with Frequency-Dependent Couplings
PublicationThis paper presents a novel synthesis technique for microwave bandpass filters with frequency-dependent couplings. The proposed method is based on the systematic extraction of a dispersive coupling coefficient using an optimization technique based on the zeros and poles of scattering parameters representing two coupled resonators.The application of this method of synthesis is illustrated using two examples involving four and five-pole...
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Chemical Vapor Transport Route toward Black Phosphorus Nanobelts and Nanoribbons
PublicationChemical vapor transport (CVT) method is widely used for bulk black phosphorus (BP) fabrication. In this work, we demonstrate that CVT provides a route for the fabrication of BP nanoribbons and nanobelts. This method consists of a two-step procedure, including initial BP column growth using the CVT technique, followed by ultrasonic treatment and centrifugation. The obtained nanostructures preserve BP column dimensions, forming...
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Structural Variety of Cobalt(II), Nickel(II), Zinc(II), and Cadmium(II) Complexes with 4,4′-Azopyridine: Synthesis, Structure and Luminescence Properties
PublicationSelf-assembled bi- and polymetallic complexes of CoII, NiII, ZnII, and CdII were obtained by the reaction of 4,4′-azopyridine (azpy) with metal tri-tert-butoxysilanethiolates (Co, 1; Cd, 2), acetylacetonates (Ni, 3; Zn, 4), and acetates (Cd, 5). All compounds were characterized by single-crystal X-ray structure analysis, elemental analysis, FTIR spectroscopy, and thermogravimetry. Complexes 1, 2 and 4, 5 exhibit diverse structural...
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Chemical Vapor Transport Route toward Black Phosphorus Nanobelts and Nanoribbons
PublicationChemical vapor transport (CVT) method is widely used for bulk black phosphorus (BP) fabrication. In this work, we demonstrate that CVT provides a route for the fabrication of BP nanoribbons and nanobelts. This method consists of a two-step procedure, including initial BP column growth using the CVT technique, followed by ultrasonic treatment and centrifugation. The obtained nanostructures preserve BP column dimensions, forming...
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AFM investigation of electrode fabricated by 3D printing
Open Research Data3D printing, also known as additive manufacturing, has enjoyed great interest in recent years due to the versatility of this method of producing various shapes and details. Due to the possibility of precise control of the shape and composition of the printed elements, the discussed technique can be widely used in electrochemistry, including electrochemical...
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Investigation of photothermolysis therapy of human skin diseases using optical phantoms
PublicationDermatological diseases, such as neurofibroma (Recklinghausen disease) or hemangiomas can be efficiently treated using photothermolysis from laser irradiation. We have utilized a developed 975 nm fiber diode laser as a low-cost alternative over common Nd:YAG lasers. This paper describes the investigations of interaction of 975 nm diode laser radiation-pulses with optical skin phantoms which were designed and manufactured in our...
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Micellar Route of the Synthesis of Alkyl Xylosides: An Unexpected Effect of Amphiphilic Imidazolium Ionic Liquids
PublicationThis manuscript presents results from the investigation on the synthesis of alkyl xylosides by the novel, very efficient and promising protocol of the Fischer synthesis from unprotected xylose and aliphatic alcohol. The use of 1-alkyl-3-methylimidazolium hydrogen sulfate ionic liquids as the catalysts with dual functionality (surfactant + acid catalyst) and micellar reaction system are the main novelty of described method. It has...
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Four-Port Circulator Using Reduced Ground Plane Ferrite Coupled Line Junction
PublicationIn this paper the investigations of four-port circula-tor using longitudinally magnetized ferrite coupled line section are presented. The device is designed by cascading ferrite section with magic-T junction ensuring its even and odd mode excitation. The scattering parameters of ferrite coupled line junction are calculated using own software and verified with the use of commercial software. The even and odd excitation of ferrite...
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Analysis of the structure of the atomized fuel spray with marine diesel engine injector in the early stage of injection
PublicationThis paper presents the results of the experimental research of the atomized fuel spray with the marine diesel engine injector in the constant volume chamber. The specificity of the phenomena occurring in the marine engine cylinder was the reason to use the optical visualisation method in the studies – the Mie scattering technique. This work presents an analysis of the influence of different geometry of outlet orifice and opening...
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Excited states of isoxazole molecules studied by electron energy-loss spectroscopy
PublicationElectron energy-loss spectra were measured in isoxazole in the excitation energy range 3.5−10 eV to investigate the valence excited states. Spectra recorded at different scattering conditions enabled the identification of the singlet and triplet states and the determination of their vertical excitation energies. The two lowest energy triplet bands, ππ* 13A' and ππ* 23A' at 4.20 and 5.30 eV, respectively show vibrational progressions....
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Voltammetric and biological studies of folate-targeted non-lamellar lipid mesophases
PublicationFolate-targeted lipid nanostructures are promising strategies for the development of biocompatible drug delivery systems. The objective of this study was to evaluate the efficacy of drug delivery to cancer cells by folate-targeted lipid mesophases, cubosomes (CUB) and hexosomes (HEX), loaded with doxorubicin (DOX). Three cancer-derived cell lines (KB, HeLa, T98G) exhibiting different expressional levels of folate receptor protein...
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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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Isobutyl acetate: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations
PublicationThe high-resolution vacuum ultraviolet photoabsorption spectrum of isobutyl acetate, C6H12O2, is presented here and was measured over the energy range 4.3–10.8 eV (290–115 nm). Valence and Rydberg transitions with their associated vibronic series have been observed in the photoabsorption spectrum and are assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. The measured...
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Collagen and hyaluronic acid hydrogel in water-in-oil microemulsion delivery systems
PublicationThe efficacy of microemul-sion in dermal and transdermal delivery of active ingredients. Here, we assessed the water-in-oilmicroemulsion capacity to incorporate two natural polymers, i.e. collagen and hyaluronic acid withlow and high molecular weight. Systems were extensively characterized in terms of conductivity, phaseinversion studies, droplet diameter, polydispersity index and rheological properties. The results of thisresearch...
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Benzene-induced hydro(solvo)thermal synthesis of Cu2+ and Zn2+ coordination polymers based on 1,3-benzenedicarboxylate
PublicationHydro(solvo)thermal reactions of Cu(NO3)2·2.5H2O or Zn(NO3)2·6H2O with 1,3-H2bdc provided two structurally different coordination polymers; a 2D network “metallacalixarene” based on the paddlewheel-type cluster with the formula [Cu(1,3-bdc)·H2O]·H2O (1) and a 3D framework [Zn(1,3-bdc)] (2), respectively. The use of a base was unnecessary in this synthesis; however, the presence of benzene played a crucial role in the crystallization...
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Electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations of ethyl acetate
PublicationThe high-resolution vacuum ultraviolet photoabsorption spectrum of ethyl acetate, C4H8O2, is presented over the energy range 4.5−10.7 eV (275.5−116.0 nm). Valence and Rydberg transitions and their associated vibronic series observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Also, the photoabsorption cross sections...
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Synthesis of disubstituted 1,3,4,9-tetrahydropyrano-[3,4-b]indole-1-acetic acids derivatives
Publication1,3,4,9-tetrahydropyrano[3,4-b ]indole-1-acetic acid derivatives are of interest for pharmaceutical research as a core structure for synthesis of biological active substance - Etodolac (selective Cyclooxygenase-2 inhibitor, which belongs to the Non-steroidal Anti-inflammatory Drug, NSAID, that shows a clin-ically effective analgesic and anti-inflammatory activity). Here the way of synthesis of two 1,3,4,9-tetrahydropyrano[3,4-b...