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Search results for: spectroscopic parameters
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Potential energy curves and spectroscopic parameters of the diatomic silver anion and neutral silver dimer
Open Research DataThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Influence of pH and low-molecular weight organic compounds in solution on selected spectroscopic and analytical parameters of flowing liquid anode atmospheric pressure glow discharge (FLA-APGD) for the optical emission spectrometric (OES) determination of Ag, Cd, and Pb
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Temperature Coefficient of Electronic Polarizability in Thin Polymer Films Deposited on Si and SiO2 Substrates Determined via Spectroscopic Ellipsometry
PublicationEllipsometry is widely used to determine the thermo-optical properties of thin polymer films. However, if the thermo-optic coefficient (TOC) and the linear thermal expansion coefficient (LTEC) are to be used to determine the temperature coefficient of electronic polarizability (TCEP) in thin polymer films, their values must be determined with the greatest possible accuracy, as both have the opposite effect. In this article,...
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Studies on optical transmittance of boron-doped nanocrystalline diamond films
PublicationThickness is one of the most important parameters in many applications using thin layers. This article describes thickness determination of a boron-doped nanocrystalline diamond (NCD) grown on fused silica glass. A spectroscopic measurement system has been used. A high refractive index (2.3 at 550nm) was achieved for NCD films. The thickness of NCD samples has been determined from the transmission spectrum.
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The ab initio and experimental study of the spectroscopic and magnetic properties of Ho(III)-EDTA
Open Research DataIn this dataset, the ab initio calculations of the electronic structure and the magnetic properties are discussed in the context of the experimental data for the Ho–EDTA complex. In the calculations different models of the cluster have been applied to examine the influence of various parts of the environment of the Ho(III)-EDTA complex on its properties....
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Statistics of AFM current-voltage curves
Open Research DataMapping surface electrical conductivity offers enormous cognitive possibilities regarding the structure and properties of modern materials. The technique invented for this purpose (Conductive AFM) by Murrel's team and colleagues allows independent monitoring of the local conductivity of materials in correlation with the topographic profile. The mentioned...
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Structural investigations of niobium-doped bioactive calcium-phosphate glass-ceramics by means of spectroscopic studies
PublicationSynthetic calcium-phosphate based glasses and glass-ceramics play a crucial role in the development of tissue engineering. These materials have a high biocompatibility with biological analogues, excellent ability to undergo varying degrees of resorbability and due to their non-toxicity and relatively high bioactivity they are commonly used as bone and dental implants. A substantial research effort is devoted to improve synthetic...
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Two-step Conversion of Crude Glycerol Generated by Biodiesel Production into Biopolyols: Synthesis, Structural and Physical Chemical Characterization
PublicationIn this work biopolyols were synthesized via two-step process from crude glycerol and castor oil. For better evaluation of analyzed process, the impact of its time and temperature on the structure and properties of biopolyols was determined. Obtained results fully justified conducting of synthesis in two steps. Prepared materials were characterized by hydroxyl value and water content comparable to polyols industrially applied in...
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Nano-particle doped hydroxyapatite material evaluation using Spectroscopic Polarization Sensitive Optical Coherence Tomography
PublicationBio-ceramics such as hydroxyapatite (HAp) are widely used materials in medical applications, especially as an interface between implants and living tissues. There are many ways of creating structures from HAp like electrochemical assisted deposition, biomimetic, electrophoresis, pulsed laser deposition or sol-gel processing. Our research is based on analyzing the parameters of the sol-gel method for creating thin layers of HAp....
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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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Potential energy curves, transition and permanent dipole moments of KRb
PublicationWe 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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Physical properties of homogeneous TiO2 films prepared by high power impulse magnetron sputtering as a function of crystallographic phase and nanostructure
PublicationOptical, photo-electrochemical, crystallographic and morphological properties of TiO2 thin films prepared by high power impulse magnetron sputtering at low substrate temperatures (<65 ◦C) without post-deposition thermal annealing are studied. The film composition-anatase, rutile or amorphous TiO2-is adjusted by the pressure (p ∼ 0.75-15 Pa) in the deposition chamber. The different crystallographic phases were determined with grazing...
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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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Anisotropic optical properties of few-layer black phosphorus coatings: from fundamental insights to opto-electrochemical sensor design
PublicationFew-layer black phosphorus (FLBP) is characterised by a tuneable bandgap, high carrier mobility and anisotropic optical properties. It therefore has the potential to find applications in electronics and photonics. FLBP oxidizes upon exposure to air, limiting its utility in devices and components. To address this issue, the thesis introduces methods and tools developed for studying FLBP's optical parameters, with a particular emphasis...
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Born–Oppenheimer potential energy curves of NaK from the optimised atomic basis sets
PublicationThe article presents adiabatic potential energy curves of the ground and excited electronic states for the diatomic NaK molecule. The calculations were made using the ab initio computational methods to include electron correlation. The studied molecule was calculated as the effective two-electron problem, in which only the valence electrons of the molecule are explicitly taken into account. The remaining electrons with atomic nuclei...
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CeIr3: superconductivity in a phase based on tetragonally close packed clusters
PublicationWe present the crystallographic analysis, superconducting and spectroscopic characterization, and theoretical modeling of CeIr3. Lattice parameters a = 5.2945(1) Å and c = 26.219(1) Å are found for the R-3m symmetry crystal structure, which are close to the literature values. CeIr3 is a moderate type-II superconductor (κ GL = 17, λ e–p = 0.65) below 2.5 K. Ce ions exhibit a strongly intermediate valence character as evidenced by...
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AMCA to TAMRA long range resonance energy transfer on a flexible peptide
PublicationFörster resonance energy transfer between 7-amino-4-methyl-3-coumarinylacetic acid, (AMCA, donor) and 5- carboxytetramethylrhodamine, (TAMRA, acceptor) bound to Lys(AMCA)-Gly-Pro-Arg-Ser-Leu-Ser-Gly-Lys (TAMRA)-NH2 peptide is demonstrated by various spectroscopic techniques in glycerol at room temperature. In particular, nonexponential character of fluorescence intensity decay evidences the distance distribution between the donor...
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RAMAN DIAGNOSTICS OF CVD DIAMOND GROWTH
PublicationDevelopment of Raman spectroscopic system for diagnostics of growth of diamond and BDD (Boron- Doped-Diamond) thin films during μPA CVD (Microwave Plasma Assisted Chemical Vapour Deposition) process is described. Raman studies of such films were carried out as in-situ monitoring of film deposition as ex-situ measurements conducted for a sample outside the reaction vessel after manufacturing process. Modular system for the in-situ...
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Characterization of Optical and Electrical Properties of Transparent Conductive Boron-Doped Diamond thin Films Grown on Fused Silica
PublicationA conductive boron-doped diamond (BDD) grown on a fused silica/quartz has been investigated. Diamond thin films were deposited by the microwave plasma enhanced chemical vapor deposition (MW PECVD). The main parameters of the BDD synthesis, i.e. the methane admixture and the substrate temperature were investigated in detail. Preliminary studies of optical properties were performed to qualify an optimal CVD synthesis and film parameters...
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Aggregation of imidazoacridinones - spectroscopic and microcalorimetric approach
PublicationImidazoacridinones (IA) belong to a group of polycyclic heteroaromatic antitumor compounds. IA create the aggregated form in water solution. Self-association of substances is a very important phenomenon in many fields of applied chemistry. It is also fundamental model reaction of many kinds of molecular interactions such as the micelle formation of amphiphilic substances and the binding of small organic molecules to macromolecules....
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Synthetic, Structural, and Spectroscopic Characterization of a Novel Family of High-Spin Iron(II) [(β-Diketiminate)(phosphanylphosphido)] Complexes
PublicationThis work describes a series of iron(II) phosphanylphosphido complexes. These compounds were obtained by reacting lithiated diphosphanes R2PP(SiMe3)Li (R = t-Bu, i-Pr) with an iron(II) β-diketiminate complex, [LFe(μ2-Cl)2Li(DME)2] (1), where DME = 1,2-dimethoxyethane and L = Dippnacnac (β-diketiminate). While the reaction of 1 with t-Bu2PP(SiMe3)Li yields [LFe(η1-Me3SiPPt- Bu2)] (2), that of 1 with equimolar amounts of i-Pr2PP(SiMe3)Li,...
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Dual role of oxygen-related defects in the luminescence kinetics of AlNMn2+
Open Research DataThis dataset presents the impact of temperature and pressure on AlN:Mn2+ luminescence kinetics. Unusual behavior of Mn2+ optical properties during UV excitation is observed, where a strong afterglow luminescence of Mn2+ occurs even at low temperatures. When the temperature increases, the contribution of the afterglow luminescence is further enhanced,...
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Tailoring properties of indium tin oxide thin films for their work in both electrochemical and optical label-free sensing systems
PublicationThis work is devoted to the identification properties of indium tin oxide (ITO) thin films responsible for their possible application in combined optical and electrochemical label-free sensing systems offering enhanced functionalities. Since any post-processing would make it difficult to identify direct relation between deposition parameters and properties of the ITO films, especially when deposition on temperature-sensitive substrates...
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Nanocrystalline CVD Diamond Coatings on Fused Silica Optical Fibres: Optical Properties Study
Publicationpre-treatment by dip coating in two detonation nanodiamond (DND) seeding media has been studied. The DND suspension in ethyl alcohol and dispersion of DND in dimethyl sulfoxide (DMSO) with polyvinyl alcohol (PVA) were chosen for the seeding purpose. The grain size distribution of nanodiamond particles in both seeding media was kept at the same level (approximately 1050 nm). After the seeding nanocrystalline diamond lms were deposited...
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Absorption and fluorescence spectrum the Diamond™ nucleic acid dye applied to DNA and friction ridge analysis from fingerprint traces
Open Research DataThe results of a study of the spectroscopic properties of Diamond™ dye binding to reference DNA and to DNA from a fingerprint using a UV/VIs spectrophotometer and a spectrofluorimeter are presented.
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Local Dye Concentration and Spectroscopic Properties of Monomer−Aggregate Systems in Hybrid Porous Nanolayers
PublicationAnalysis of absorption, fluorescence, and time-resolved emission spectra of rhodamine 6G in hybrid porous nanolayers at high dye concentration allowed identification of two fluorescent species: monomers and fluorescent aggregates. The method of determination of mean local concentration of aggregates in matrices is proposed based on the energy transfer process between monomers and fluorescent aggregates. Evaluation of aggregate...
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New coordination polymers based on a V-shaped ligand and lanthanides: Structural description and symmetry-luminescence correlation using europium as a probe
PublicationWe have synthesized new luminescent coordination polymers using 4,4'-sulfonyldibenzoic acid (H2SDA) and several lanthanide ions by open crystallization in DMF. Three different 1-D structures were obtained, as determined by single-crystal X-ray diffraction: [La(η2-NO3)(μ-SDA)(DMF)3]n (1), [Sm(η2-NO3)(μ-SDA)(DMF)2 2DMF]n (3), [Ln(η2-NO3)(μ-SDA)(DMF)2 DMF]n (Ln ¼ Eu (4), Dy (5), Ho (6), Er (7), Tm (8) and Lu(9)). A 2-D structure,...
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Density, sound velocity, viscosity, and refractive index of new morpholinium ionic liquids with amino acid-based anions: Effect of temperature, alkyl chain length, and anion
PublicationIn this work, room temperature synthesis of twenty new ionic liquids (ILs) based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 4, 6, 8) cation and N-acetyl-L-amino acid anions (L-alaninate, L-valinate, L-leucinate, L-isoleucinate) was described. The synthesized ILs were characterized by various spectroscopic techniques and high-resolution mass spectrometry. Furthermore, density (ρ), sound velocity (v), viscosity (η)...
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Electrochemical, theoretical and surface physicochemical studies of the alkaline copper corrosion inhibition by newly synthesized molecular complexes of benzenediamine and tetraamine with π acceptor
PublicationTwo charge transfer complexes, namely [(BDAH)+(PA−)] CT1 [(BTAH)2+(PA−)2] and CT2 (BDAH = 1,2-benzenediamine, BTAH = 1,2,4,5-benzenetetramine, and PA− = 2,4,6-trinitrophenolate), were synthesized and fully characterized using various spectroscopic techniques. CT1 and CT2 were tested as inhibitors to effectively control the uniform and anodic corrosion processes of copper in an alkaline electrolyte (1.0 M KOH) using various electrochemical...
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Deep eutectic solvents – based green absorbents for effective volatile organochlorine compounds removal from biogas
PublicationVolatile organochlorine compounds (VOXs) presented in biogas can cause many technological and environmental problems. During the combustion of biogas containing VOXs, the corrosion of installation, as well as the formation of toxic by-products (polyhalogenated dioxins and furans) and further emission to the atmosphere, may occur. Therefore, in this study, a new procedure based on physical absorption was developed. In order to meet...
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Spectroscopic Optical Coherence Tomography for Thin Layer and Foil Measurements
PublicationThe main goal of this research was to assess if it is possible to evaluate the thickness of thin layers (both thin films on the surface and thin layers below the surface of the tested object) and foils using optical coherence tomography (OCT) for thickness assessment under the resolution of the standard commercially available OCT measurement system. In the proposed solution, light backscattered from the evaluated thin layer has...
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Thermal Transitions and Structural Characteristics of Poly(3,4-ethylenedioxythiophene/cucurbit[7]uril) Polypseudorotaxane and Polyrotaxane Thin Films
PublicationHerein, we report the thermal transitions and structural properties of poly(3,4-ethylenedioxythiophene/cucurbit[7]uril) pseudopolyrotaxane (PEDOT∙CB7-PS) and polyrotaxane (PEDOT∙CB7-PR) thin films compared with those of pristine PEDOT. The structural characteristics were investigated by using variable-temperature spectroscopic ellipsometry (VTSE), differential scanning calorimetry (DSC), X-ray diffraction (XRD) and atomic force...
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The influence of reactions conditions on aggregation of dyes used in biochemistry
PublicationSelf-association of dyes and related substances is a very important phenomenon in many fields of applied chemistry. It is also fundamental model reaction of many kinds of molecular interactions such as the micelle formation of amphiphilic substances and the binding of small organic molecules to macromolecules. In spite of many studies concerning the dimerization equilibria of dyes and related substances, the mechanism seems not...
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Optimization of electrochemical doping approach resulting in highly photoactive iodine-doped titania nanotubes
PublicationThe paper focuses on the optimization procedure concerning the synthesis method resulting in highly ordered titania nanotubes doped with iodine atoms. The doping process was based on the electrochemical treatment of a titania nanotube layer immersed in a potassium iodide (KI) solution acting as an iodine precursor. A number of endeavors were undertaken in order to optimize the doping conditions. Electrolyte concentration, reaction...
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Green monoterpenes based deep eutectic solvents for effective BTEX absorption from biogas
PublicationThe combustion of biogas which contains significant amounts of monoaromatic hydrocarbons, i.e. benzene, ethylbenzene, toluene, and xylene (BTEX) can cause many technological, environmental, and health problems. Therefore, in these studies, a new physical absorption method based on deep eutectic solvents (DES) consisting of monoterpenes and carboxylic acids was developed for BTEX removal. A total of 39 DES were synthesized, of which...
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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublicationThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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Magnetic deep eutectic solvents as efficient media for extraction of furfural and 5-hydroxymethylfurfural from aqueous samples
PublicationThe extraction of furfural (FF) and 5-hydroxymethylfurfural (HMF) from hydrolysates is currently one of the main challenges in bio-refinery. In this work, the separation of FF and HMF from the aqueous phase was carried out using a new type of green solvents – Magnetic Deep Eutectic Solvents (MDES). A conductor-like screening model for realistic solvents (COSMO-RS) was used for the preselection of 400 MDES. MDES which exhibit the...
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Enhanced solar light photocatalytic performance of Fe-ZnO in the presence of H2O2, S2O82−, and HSO5− for degradation of chlorpyrifos from agricultural wastes: Toxicities investigation
PublicationThis study reported Fe doped zinc oxide (Fe-ZnO) synthesis to degrade chlorpyrifos (CPY), a highly toxic organophosphate pesticide and important sources of agricultural wastes. Fourier transform infrared, X-ray diffraction, scanning electron microscope, and energy-dispersive X-ray spectroscopic analyses showed successful formation of the Fe-ZnO with highly crystalline and amorphous nature. Water collected from agricultural wastes...
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The adiabatic potentials of low-lying electronic states of the NaRb molecule
PublicationAdiabatic potential energy curves and spectroscopic constants have been calculated for the NaRb molecule. The results of ten states of the symmetry Σ+, six states of the symmetry Π, and two states of the symmetry Δ are obtained by the nonrelativistic quantum chemical method used with pseudopotentials describing the interaction of valence electrons with atomic cores. Analysis is based on a comparison with the results of other theoretical...
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Discrimination of Apple Liqueurs (Nalewka) Using a Voltammetric Electronic Tongue, UV-Vis and Raman Spectroscopy
PublicationThe capability of a phthalocyanine-based voltammetric electronic tongue to analyze strong alcoholic beverages has been evaluated and compared with the performance of spectroscopic techniques coupled to chemometrics. Nalewka Polish liqueurs prepared from five apple varieties have been used as a model of strong liqueurs. Principal Component Analysis has demonstrated that the best discrimination between liqueurs prepared from different...
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Improved surface coverage of an optical fibre with nanocrystalline diamond by the application of dip-coating seeding
PublicationGrowth processes of diamond thin films on the fused silica optical fibres (10 cm in length) were investigated at various temperatures. Fused silica pre-treatment by dip-coating in a dispersion consisting of detonation nanodiamond (DND) in dimethyl sulfoxide (DMSO) with polyvinyl alcohol (PVA) was applied. Nanocrystalline diamond (NCD) films were deposited on the fibres using the microwave plasma assisted chemical vapour deposition...
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Enhanced Spectroscopic Insight into Acceptor-Modified Barium Strontium Titanate Thin Films Deposited via the Sol–Gel Method
PublicationIn the present paper, composite thin films of barium strontium titanate (BaxSr1−xTiO3) with an acceptor modifier (magnesium oxide—MgO) were deposited on metal substrates (stainless steel type) using the sol–gel method. The composite thin films feature BaxSr1−xTiO3 ferroelectric solid solution as the matrix and MgO linear dielectric as the reinforcement, with MgO concentrations ranging from 1 to 5 mol%. Following thermal treatment...
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Latent fingerprint imaging by spectroscopic optical coherence tomography
PublicationOptical coherence tomography (OCT) is a non-contact and non-invasive optical method for evaluating semitransparent and scattering objects. Its unique features, such as non-destructive 3D measurements of tested objects with a fast scanning rate, make this technique interesting for latent fingerprint reading, which is the subject of this paper. So far, OCT has not found widespread use for reading fingerprints directly from surfaces...
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Theoretical study of highly-excited states of KRb molecule
PublicationSemi-empirical adiabatic potential energy curves of highly excited states of the KRb molecule are calculated as a function of the internuclear distance R over a wide range from 3 to 150 a0. The diatomic molecule is treated as an effective two-electron system by using the large core pseudopotentials and core polarization potentials. All calculations are performed by using the nonrelativistic CASSCF/MRCI method with accurate basis...
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Microcrystalline diamond film evaluation by spectroscopic optical coherence tomography
PublicationThis study has focused on the microcrystalline diamond film (MCD) thickness evaluation. For this purpose, optical coherence tomography (OCT) enhanced by spectroscopic analysis has been used as a method of choice. The average thickness of the tested layer was about 1.5 µm, which is below the standard 2-point OCT resolution. In this case, the usefulness of the spectroscopic analysis was confirmed for the evaluation of the thickness...
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Time-frequency analysis in optical coherence tomography for technical objects examination
PublicationOptical coherence tomography (OCT) is one of the most advanced optical measurement techniques for complex structure visualization. The advantages of OCT have been used for surface and subsurface defect detection in composite materials, polymers, ceramics, non-metallic protective coatings, and many more. Our research activity has been focused on timefrequency spectroscopic analysis in OCT. It is based on time resolved spectral analysis...
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Analysis of the chemical composition of sediments
PublicationAnalysis of sediments and corrosion products was carried out, including microscoping and spectroscopic measurements with SEM/EDX
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Study of the influence of the presence of Dr fimbriae on the sedimentation of recombinant Escherichia coli strains: AAEC191A and BL21(DE3)
Open Research DataCell sedimentation in the medium is a common phenomenon in most bacterial enviroments. This study specifically investigated the impact of Dr fimbriae presence on cell deposition. To explore this, recombinant Escherichia coli strains were employed, including BL21(DE3)/pCC90, BL21(DE3)/pACYCpBAD, BL21(DE3)/pCC90 Dra D-mut, BL21(DE3)/pCC90 D54-STOP, AAEC191A/pCC90,...
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Efficient three-dimensional fluorescence measurements for characterization of binding properties in some plants
PublicationThe main aim of this research was to characterize some plants and to determine their similarities and differences, using spectroscopic methods. The interactions of soluble polyphenols of different plants with human serum albumin (HSA) were investigated by 3D-fluorescence. The obtained fluorescence results allow to classify the investigated plants according to their binding properties. The HSA-binding capacities of these plants...
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Surface and Corrosion Properties of AA6063-T5 Aluminium Alloy in Molybdate-containing Sodium Chloride Solutions
PublicationCorrosion properties of aluminium alloy AA6063-T5 were investigated in molybdate-containing NaCl solutions. Electrochemical, microscopic, and spectroscopic experiments were utilized to examine the mechanism of corrosion inhibition by molybdates. SEM-EDX, magnetic force, and intermodulation electrostatic force microscopy data suggested that the inhibition initiation preferentially occurred over Fe-rich cathodic IMPs. Spectroscopic...