Search results for: EXPERIMENTAL SPECTRA
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Effect of osmolytes of different type on DNA behavior in aqueous solution. Experimental and theoretical studies
PublicationOsmolytes, the small organic molecules accumulated in cells under environmental stress, can modulate the stability of biopolymers such as proteins and DNA. In spite of many years of research, there is no established molecular mechanism of the influence of osmolytes on DNA structure. Here, we used two model osmolytes that denature (urea) or stabilize (trimethylglycine, TMG) proteins to study their effect on DNA in aqueous solutions...
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Quantitative assessment of the main antioxidant compounds, antioxidant activities and FTIR spectra from commonly consumed fruits, compared to standard kiwi fruit
PublicationBioactive compounds (polyphenols and ascorbic acid) and dietary fibers, and related antioxidant activities of commonly consumed apples, bananas, peaches, pears, blond and red grapefruits, pomelos, oranges, lemons, red plums, white grapes, mango, persimmon and strawberries grown in the same geographical and climatic conditions were compared with standard kiwi fruit. The presence of polyphenols was studied by Fourier transform infrared...
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Enantiomeric Resolution of N,N'-Dimethyldithiodianthranilide through Diastereomeric silver(I) complex. Chiroptical spectra, racemization barrier and molecular self-assembly
PublicationN,N'-dimetyloditiodiantranilid, związek o chiralności płaszczyznowej, rozdzielono na enancjomery. Optycznie czynne molekuły uzyskano w wyniku tworzenia chiralnego kompleksu N,N'-dimetyloditiodiantranilidu z solą srebrową kwasu (1S)-kamforosulfonowego. W oparciu o badania rentgenostrukturalne monokryształu uzyskanego kompleksu określono absolutną konfigurację przykoordynowanego ligandu jako (R). Enancjomery N,N'-dimetyloditiodiantranilid...
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Unusual fluorescence anisotropy spectra of three-component donor-mediator-acceptor systems in uniaxially stretched polymer films in the presence of energy transfer
PublicationW pracy analizowano transfer energii w układzie donor-mediator-akceptor w osiowo rozciąganych foliach polimerowych. Stwierdzono, że informacja zawarta w orientacji wektora pola elektrycznego wiązki światła wzbudzającego układ jest zachowana po zajściu procesu transferu energii pomiędzy molekułami w foliach rozciąganych. Natomiast w foliach nierozciąganych fluorescencja mediatora i akceptora jest bardzo silnie zdepolaryzowana.
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DMSO and TMAO—Differences in Interactions in Aqueous Solutions of the K-Peptide
PublicationInteractions between a solvent and their co-solute molecules in solutions of peptides are crucial for their stability and structure. The K-peptide is a synthetic fragment of a larger hen egg white lysozyme protein that is believed to be able to aggregate into amyloid structures. In this study, a complex experimental and theoretical approach is applied to study systems comprising the peptide, water, and two co-solutes: trimethylamide...
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Charge Transfer, Complexes Formation and Furan Fragmentation Induced by Collisions with Low-Energy Helium Cations
PublicationThe present work focuses on unraveling the collisional processes leading to the fragmentation of the gas-phase furan molecules under the He+ and He2+ cations impact in the energy range 5–2000 eV. The presence of different mechanisms was identified by the analysis of the optical fragmentation spectra measured using the collision-induced emission spectroscopy (CIES) in conjunction with the ab initio calculations. The measurements of...
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Are stabilizing osmolytes preferentially excluded from the protein surface? FTIR and MD studies
PublicationInteractions between osmolytes and hen egg white lysozyme in aqueous solutions were studied by means of FTIR spectroscopy and molecular dynamics. A combination of difference spectra method and chemometric analysis of spectroscopic data was used to determine the number of osmolyte molecules interacting with the protein, and the preferential interaction coefficient in presented systems. Both osmolytes – L-proline and trimethylamine-N-oxide...
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Experiment-aided virtual prototyping to minimize tool-workpiece vibration during boring of large-sized structures
PublicationThe paper presents the author's method of solving the problems of vi-bration suppression during boring of large-sized workpieces by means of an in-novative method of adjusting the rotational speed of the boring bar. It consists in selecting the spindle speed in accordance with the results of the cutting process simulation. The method includes identification of the model of the finite element method of the boring bar. The Root Mean...
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Theoretical studies of fragmentation processes of neutral and ionized furan molecule
PublicationThis 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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Structure and Molecular Dynamics in Renewable Polyamides from Dideoxy-Diamino Isohexide
PublicationThe chemical structure, the conformation, andthe flexibility of the polymer chain fragments present in thepolyamides synthesized from 2,5-diamino-2,5-dideoxy-1,4;3,6-dianhydrosorbitol, 1,4-diaminobutane, and either sebacic orbrassylic acid have been studied by liquid-state 2D NMRspectroscopy viz. correlation spectra (COSY) and heteronuclearmultiple-bond correlation spectra (gHMBC), by 13Ccross-polarization/magic-angle spinning...
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EMI mitigation of GaN power inverter leg by local shielding techniques
PublicationThis paper presents local shielding techniques applied to a half-bridge inverter leg with the aim to reduce the common mode (CM) current noise at converter’s DC input. The research study is conducted for 650V Enhancement mode Gallium Nitride (GaN) power transistor switches. Main contributors of parasitic capacitances referred to the inverter-leg middle point node are identified. Then, shielding solutions are proposed to reduce...
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Spectroscopic study of atmospheric pressure 915 MHz microwave plasma at high argon flow rate
PublicationIn this paper results of optical emission spectroscopic (OES) study of atmospheric pressure microwave 915 MHz argon plasma are presented. The plasma was generated in microwave plasma source (MPS) cavity- resonant type. The aim of research was determination of electron excitation temperature Texc gas temperature Tg and electron number density ne. All experimental tests were performed with a gas flow rate of 100 and 200 l/min and...
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Polarimetric studies of L-arginine-doped potassium dihydrogen phosphate single crystals
PublicationConoscopic interference patterns, channelled spectra and polarimetric techniques have been used for the characterization of pure and doped (with L-arginine amino acid) potassium dihydrogen phosphate (KDP) single crystals. Experimental polarimetric data have been obtained for the frequently used wavelength of 633 nm and for two close wavelengths of 532 and 543 nm in a high-accuracy dual-wavelength polarimeter. The measurement of...
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Optimization of the spindle speed during milling of large-sized structures with the use of technique of Experiment-Aided Virtual Prototyping
PublicationIn the paper are presented considerations concerning vibration suppression problems during milling of large-sized workpieces with the use of innovative method of matching the spindle speed of cutting tool. It depends on repeatable change of the spindle speed value as soon as the optimal vibration state of the workpiece approaches. The values of dominant “peaks” in the frequency spectra and the Root Mean Square (RMS) values of time...
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Molecular hydrogen solvated in water – A computational study
PublicationThe aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H2 molecule model. The design and implementation of this model, compatible with an existing flexible and polarizable force field for water, is presented in detail. The structure of the hydration layer suggests that first-shell water molecules accommodate the...
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Environmental Fate of Two Psychiatric Drugs, Diazepam and Sertraline: Phototransformation and Investigation of their Photoproducts in Natural Waters
PublicationExperimental studies were conducted to investigate the photodegradation of diazepam and sertraline, two of the most frequently used psychiatric drugs, induced by xenon lamp irradiation, which overlap the sunlight spectra, and natural sunlight. Degradation kinetics was established indicating the occurrence of autocatalytic reactions. The application of liquid chromatography coupled to quadrupole time-of-flight mass spectrometry...
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Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
PublicationWe present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3–10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double...
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The clamping selection method to reduce the vibration of large-size workpieces during the face milling process
PublicationThe article introduces a method for selecting the best clamping conditions to obtain vibration reduction during milling of large-size workpiece. It is based on experimental modal analysis performed for a set of assumed, fixing conditions of a considered workpiece to identify Frequency Response Functions (FRFs) for each tightening torque of the mounting screws. Simulated plots of periodically changing nominal cutting forces are...
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Niskokoherencyjne czujniki światłowodowe wykorzystujące cienkowarstwowe struktury nanodiamentowe
PublicationZnaczny rozwój technologii wytwarzania czujników światłowodowych spowodował, że są one powszechnie dostępne i stosowane w wielu gałęziach przemysłu, nauki oraz medycyny. Zastosowanie nowych materiałów w konstrukcji takich czujników niesie za sobą duży potencjał. Celem rozprawy jest przedstawienie możliwości wykorzystania cienkowarstwowych struktur nanodiamentowych w niskokoherencyjnych czujnikach światłowodowych, które poprawią...
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Applications of Raman spectroscopy for detection of selected substances in tissues
PublicationThis dissertation explores the applications of Raman spectroscopy for biological tissue analysis. Basics of Raman and surface-enhanced Raman spectroscopy (SERS) are described, along with an analysis of the literature on biodetection and non-invasive blood analysis with emphasis on glucose detection. Instrumentation for Raman measurements is described. The sources of noise and interferences occurring in biological tissue measurements...
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Convenient identification of desulfoglucosinolates on the basis of mass spectra obtained during liquid chromatography-diode array-electrospray ionisation mass spectrometry analysis: Method verification for sprouts of different Brassicaceae species extracts
PublicationOver the past decade, glucosinolates (GLs) present in different tissues of Brassicaceae and their breakdown products, especially isothiocyanates formed after myrosinase catalyzed hydrolysis, have been regarded as not only environment friendly biopesticides for controlling soilborne pathogens, but most importantly as promising anticarcinogenic compounds. For these reasons, the identification and quantitative determination of the...
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Optical emission spectroscopy of plasma generated by a waveguide-supplied microwave plasma source operated at 915MHz
PublicationIn this paper we present the results of an optical emission spectroscopic study of an atmospheric pressure microwave (915 MHz) nitrogen and nitrogen with carbon dioxide (1%) plasma at high working gas flow rate. This study was aimed at determining rotational Trot and vibrational Tvib temperatures of N+2 ions and N2, CN molecules. The plasma was generated in a waveguide-supplied cavity-resonant type microwave plasma source. All...
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Dissociative electron attachment to the radiosensitizing chemotherapeutic agent hydroxyurea
PublicationDissociative electron attachment to hydroxyurea was studied in the gas phase for electron energies ranging from zero to 9 eV in order to probe its radiosensitizing capabilities. The experiments were carried out using a hemispherical electron monochromator coupled with a quadrupole mass spectrometer. Diversified fragmentation of hydroxyurea was observed upon low energy electron attachment and here we highlight the major dissociation...
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Electron impact iozization of CCl4 and SF6 embedded in superfluid helium droplets
PublicationElectron impact ionization of helium nano-droplets containing several 104 He atoms and doped with CCl4 or SF6 molecules is studied with high-mass resolution. The mass spectra show significant clustering of CCl4 molecules, less so for SF6 under our experimental conditions. Positive ion efficiency curves as a function of electron energy indicate complete immersion of the molecules inside the helium droplets in both cases. For CCl4...
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Analysis of electromagnetic disturbances in DC network of grid connected building-integrated photovoltaic system
PublicationThis paper focuses on conducted electromagnetic interference (EMI) emissions and propagation in the DC network of grid connected building integrated photovoltaic (PV) system. The investigated PV system, consists of ten solar panels, cabling and the grid-connected one phase inverter. The EMI simulation model of the real PV system has been developed with the aid of impedance analyzer measurements of solar panels and the DC network...
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Impedance Measurement and Selection of Electrochemical Equivalent Circuit of a Working PEM Fuel Cell Cathode
PublicationThe dynamic impedance analysis of direct methanolfuel cell (DMFC) cathode supplied with pure oxygen is pre-sented. Presented results were obtained during dynamic chang-es of the current density in working fuel cell. Investigation ofthe occurring processes at cathode was carried with dynamicelectrochemical impedance spectroscopy (DEIS). A discussionwas conducted based on the determined correlation parameterχ2. It was shown that...
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Novel Fault Identification for Electromechanical Systems via Spectral Technique and Electrical Data Processing
PublicationIt is proposed, developed, investigated, and validated by experiments and modelling for the first time in worldwide terms new data processing technologies, higher order spectral multiple correlation technologies for fault identification for electromechanical systems via electrical data processing. Investigation of the higher order spectral triple correlation technology via modelling has shown that the proposed data processing technology...
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublicationThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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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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Multi-mode vibronic interactions in the five lowest electronic states of the fluorobenzene radical cation
PublicationThe multi-mode vibronic interactions between the five lowest electronic states of the fluorobenzene radical cation are investigated theoretically, based on ab initio electronic structure data, and employing the linear vibronic coupling model. Low-energy conical intersections, and strong vibronic couplings are found to prevail within the set of X-A and B-C-D cationic states, while the interactions between these two sets of states...
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Anionic states of C6Cl6 probed in electron transfer experiments
PublicationThis is the first comprehensive investigation on the anionic species formed in collisions of fast neutral potassium (K) atoms with neutral hexachlorobenzene (C6Cl6) molecules in the laboratory frame range from 10 up to 100 eV. In such ion-pair formation experiments, we also report a novel K+ energy loss spectrum obtained in the forward scattering giving evidence of the most accessible electronic states. The vertical electron affinity...
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Smart acoustic band structures
PublicationSmart acoustic band structures exhibit very interesting and non-standard physical properties due to the periodic nature of their certain characteristic on different scale levels. They manifest mostly in their frequency spectra as socalled frequency band-gaps or stop-bands, what has a great impact on the behaviour of these structures in relation to the propagation of vibro-acoustic signals that can be transmitted through the structures...
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Novel decahedral TiO2 photocatalysts modified with Ru or Rh NPs: Insight into the mechanism
PublicationNovel decahedral TiO2 modified with Ru or Rh NPs were successfully synthesized by hydrothermal method. The effect of metal type as well as amount of noble metal precursor (0.05, 0.1, 0.2, 0.3 and 0.5 wt.%) on the photocatalytic activity were investigated. Decahedral TiO2 decorated by Ru and Rh nanoparticles was prepared by photodeposition method, whereas Rh doped TiO2 was obtained by onestep hydrothermal method with introduction...
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In situ spectroelectrochemical and theoretical study on the oxidation of a 4H-imidazole-ruthenium dye adsorbed on nanocrystalline TiO2thin film electrodes
PublicationTerpyridine 4H-imidazole-ruthenium(ii) complexes are considered promising candidates for use as sensitizers in dye sensitized solar cells (DSSCs) by displaying broad absorption in the visible range, where the dominant absorption features are due to metal-to-ligand charge transfer (MLCT) transitions. The ruthenium(iii) intermediates resulting from photoinduced MLCT transitions are essential intermediates in the photoredox-cycle...
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Thermodynamics and kinetics of amphotericin B self-association in aqueous solution characterized in molecular detail
PublicationAmphotericin B (AmB) is a potent but toxic drug commonly used to treat systemic mycoses. Its efficiency as a therapeutic agent depends on its ability to discriminate between mammalian and fungal cell membranes. The association of AmB monomers in an aqueous environment plays an important role in drug selectivity, as oligomers formed prior to membrane insertion – presumably dimers – are believed to act differently on fungal (ergosterol-rich)...
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Broadband Modeling of Motor Cable Impact on Common Mode Currents in VFD
PublicationExamination of conducted EMI generation and propagation in AC motor drives fed by frequency converter requires to consider parasitic capacitances in converters, motor windings and feeding cables to be taken into account. AC motor winding voltage transients and related common mode currents are significantly correlated with resonance effects occurring in converter's load circuits. Intensity levels of these phenomena depend...
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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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Nanosize effect of clay mineral nanoparticles on the drug diffusion processes in polyurethane nanocomposite hydrogels
PublicationStudies of swelling and release of naproxen sodium (NAP) solution by polyurethane nanocomposite hydrogels containing Cloisite® 30B (organically modified montmorillonite (OMMT)) have been performed. Polyurethane nanocomposite hydrogels are hybrid, nontoxic biomaterials with unique swelling and release properties in comparison with unmodified hydrogels. These features enable to use nanocomposite hydrogels as a modern wound dressing....
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Digital structures for high-speed signal processing
PublicationThe work covers several issues of realization of digital structures for pipelined processing of real and complex signals with the use of binary arithmetic and residue arithmetic. Basic rules of performing operations in residue arithmetic are presented along with selected residue number systems for processing of complex signals and computation of convolution. Subsequently, methods of conversion of numbers from weighted systems to...
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AUTOMATED SYSTEM FOR FLUCTUATION ENHANCED GAS SENSING
PublicationResistance gas sensors exhibit random phenomena (resistance noise) which can be utilized to improve gas sensitivity and selectivity. That new emerging technique has to be investigated to recognize optimal parameters for gas detection. It means that a measurement system has to have ability of numerous parameters adjustment (e.g., sampling frequency, heater voltage, polarization current, voltage noise amplification). That fact induced...
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Developing assumptions for the tram noise attenuation passive system using the noise maps analysis method
PublicationThe paper presents experimental research carried out to determine the possible actions to reduce thenoise generated by trams in a highly urbanised area. A few design strategies affecting tram ride qualityhave been presented – especially in the aspect of the acoustic phenomena. Main sources of the noisein trams were characterised. The paper includes selected results of comprehensive...
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Neutral Dissociation of Pyridine Evoked by Irradiation of Ionized Atomic and Molecular Hydrogen Beams
PublicationThe interactions of ions with molecules and the determination of their dissociation patterns are challenging endeavors of fundamental importance for theoretical and experimental science. In particular, the investigations on bond-breaking and new bond-forming processes triggered by the ionic impact may shed light on the stellar wind interaction with interstellar media, ionic beam irradiations of the living cells, ion-track nanotechnology,...
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Preparation and photocatalytic activity of Nd-modified TiO2 photocatalysts: Insight into the excitation mechanism under visible light
PublicationTitanium dioxide (TiO2) nanoparticles (NPs) modified with neodymium (Nd) in the range between 0.1 and 1.0 mol% were prepared via the hydrothermal method. The samples obtained were characterized by diffuse reflectance spectroscopy (DRS), scanning electron microscopy (SEM), X-ray fluorescence (EDX), Brunauer–Emmett–Teller (BET) method, X-ray powder diffraction analysis (XRD), X-ray photoelectron spectroscopy (XPS) and photoluminescence...
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublicationWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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New Carvone-Based Deep Eutectic Solvents for Siloxanes Capture from Biogas
PublicationDuring biogas combustion, siloxanes form deposits of SiO2 on engine components, thus shortening the lifespan of the installation. Therefore, the development of new methods for the purification of biogas is receiving increasing attention. One of the most effective methods is physical absorption with the use of appropriate solvents. According to the principles of green engineering, solvents should be biodegradable, non-toxic, and...
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Barium boron aluminum silicate glass system for solid state optical gas sensors
PublicationRecent increasing demand for new eco-friendly materials and for low cost fabrication process for use in optical sensors field, raise concern about alternative materials for this application. We have designed two glass-ceramics compositions from the quaternary ROAl2O3- SiO2-B2O3(R=Ba) alkali-earth aluminum silicate system, labeled B72 and B69, with high refractive index (>1.6), large values of Abbe number (94.0 and 53.0, respectively),...
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Interactions in aqueous solutions of K-peptide and DMSO – spectroscopic and calorimetric studies
PublicationIntroduction K-peptide (GILQINSRW) – short 9 amino acid fragment of the hen egg white lysozyme has the ability to form amyloid structures. Dimethyl sulfoxide (DMSO) is an osmolyte which can alter this ability. Our goal was to get an insight into the mechanism of Kpeptide-DMSO interactions in aqueous solutions. Such a knowledge can be helpful to understand processes leading to various neurodegenerative diseases. Methods ATR-FTIR...
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The 41Σ+ electronic state of LiCs molecule
PublicationThe 41Σ+ state of LiCs molecule is observed experimentally for the first time. The inverted perturbation approach (IPA) method is used to derive the potential energy curve of the state from the measured spectra. The experiment is accompanied by theoretical calculations of adiabatic potentials for excited states in LiCs including 41Σ+, performed with the MOLPRO program package. The irregular shape of the 41Σ+ state potential predicted...
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5-Thiocyanato-2′-deoxyuridine as a possible radiosensitizer: electron-induced formation of uracil-C5-thiyl radical and its dimerization
PublicationIn this work, we have synthesized 5-thiocyanato-2′-deoxyuridine (SCNdU) along with the C6-deuterated nucleobase 5-thiocyanatouracil (6-D-SCNU) and studied their reactions with radiation-produced electrons. ESR spectra in γ-irradiated nitrogen-saturated frozen homogeneous solutions (7.5 M LiCl in H2O or D2O) of these compounds show that electron-induced S–CN bond cleavage occurs to form a thiyl radical (dU-5-S˙ or 6-D-U-5-S˙) and...
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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...