Wyniki wyszukiwania dla: ROVIBRATIONAL PREDISSOCIATION
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Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation
PublikacjaThe first ionization energy and associated photoelectron spectrum of ethyl formate are investigated with quantum chemistry calculations. The geometries, harmonic vibrational frequencies and first ionization energy are computed at the Hartree-Fock (HF) and at the second order Moller-Plesset perturbation theory (MP2). Moreover, accurate ionization energies are obtained with the Coupled-Cluster theory including singles and doubles...
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Raman spectra for pyrolized natural compounds
Dane BadawczeThe presented data showcases the results of Raman spectroscopy analysis conducted on pyrolyzed natural compounds both with and without the inclusion of graphene. The study delved into four specific compounds: methylcellulose with lysine (ML), methylcellulose with lysine-graphene composite (MLG), algae (A), and algae-graphene composite (AG). Raman spectra...
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Optical Emission Spectroscopy of Microwave (915 MHz) Plasma in Atmospheric Pressure Nitrogen with Addition of Ethanol Vapour
PublikacjaIn this paper results of optical emission spectroscopic study of microwave 915 MHz plasma in atmospheric pressure nitrogen with an addition of ethanol vapour are presented. The plasma was generated in waveguide- -supplied cylinder-type nozzleless microwave plasma source. The aim of research was to determine the rotational Trot and vibrational Tvib temperatures of CN and C2. A method called bubbling was employed to introduce alcohol (ethanol)...
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Threshold photoelectron studies of isoxazole over the energy range 9.9-30 eV
PublikacjaThe 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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Features of Nonlinear Sound Propagation in Vibrationally Excited Gases
PublikacjaWeakly nonlinear sound propagation in a gas where molecular vibrational relaxation takes place is studied. New equations which govern the sound in media where the irreversible relaxation may take place are derived and discussed. Their form depends on the regime of excitation of oscillatory degrees of freedom, equilibrium (reversible) or non-equilibrium (irreversible), and on the comparative frequency of the sound in relation to...
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Standing Acoustic Waves and Relative Nonlinear Phenomena in a Vibrationally Relaxing Gas-Filled Resonator
PublikacjaStanding acoustic waves in one-dimensional resonator filled with vibrationally relaxing gas, are studied. Two regimes of excitation of molecular vibrational degrees of freedom are considered, equilibrium and nonequilibrium. The acoustic energy enlarges with time in the non-equilibrium regime and decreases otherwise before formation of discontinuity. After that, it decreases due to nonlinear absorption and tends to zero in equilibrium...
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Stress-driven nonlocal elasticity for nonlinear vibration characteristics of carbon/boron-nitride hetero-nanotube subject to magneto-thermal environment
PublikacjaStress-driven nonlocal theory of elasticity, in its differential form, is applied to investigate the nonlinear vibrational characteristics of a hetero-nanotube in magneto-thermal environment with the help of finite element method. In order to more precisely deal with the dynamic behavior of size-dependent nanotubes, a two-node beam element with six degrees-of freedom including the nodal values of the deflection, slope and curvature...
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Ab initio and density functional theory calculations of proton affinities for volatile organic compounds
PublikacjaThe Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets and the density function theory-B3LYP have been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for volatile organic compounds. Calculated values of proton affinities are compared with experimental data.
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EMPIRICAL ASSESMENT OF THE MAIN DRIVING SYSTEM OF THE CIRCULAR SAWING MACHINE
PublikacjaThe producers of panel saws tend to improve sawing accuracy and minimise a level of vibrations, to increase their competitiveness at the market. Mechanical vibrations in the main saw driving system, which level depend on a plethora independent factors, may really affect sawing accuracy and general machine tool vibrations. The objective of the research was to explore vibrations signals of the main spindle system, and to extract...
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The nonlinear effects of sound in a liquid with relaxation losses
PublikacjaThe nonlinear effects of sound in electrolyte with a chemical reaction are examined. The dynamic equations that govern non-wave modes in the field of intense sound are derived, and acoustic forces of vortex, entropy, and relaxation modes are determined in the cases of low-frequency sound and high-frequency sound. The difference in the nonlinear effects of sound in electrolyte and in a gas with excited vibrational degrees of molecules,...
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Proton affinities of simple organic compounds
PublikacjaThe Restricted Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets has been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for small neutral and protonated alkanes, alcohols, acetic acid, methyl and ethyl acetate, acetone, and acetaldehyde. Calculated values of proton affinities are compared with experimental data.
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Self-refraction of acoustic pulses with shock fronts in some nonequilibrium media
PublikacjaThe nonlinear self-refraction of acoustic pulsed beams, which include shock fronts, is studied. The medium of sound propagation is a gas where thermodynamically nonequilibrium processes take place, such as exothermic chemical reaction or excitation of vibrational degrees of a molecule’s freedom. Comparative analysis of the features of sound propagation over gases where pure nonlinear attenuation of the shock wave occurs, and gases...
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Acoustic field and the entropy mode induced by it in a waveguide filled with some non-equilibrium gases
PublikacjaThe non-linear propagation of an acoustic beam in a rectangular waveguide is considered. The medium of sound propagation, is a gas where thermodynamically non-equilibrium processes take place: such as exothermic chemical reactions or excitation of vibrational degrees of a molecule’s freedom. The incident and reflected compounds of the acoustic field do not interact in the leading order in the case of periodic weakly nonlinear sound...
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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublikacjaThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
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Spontaneous electron emission vs dissociation in internally hot silver dimer anions
PublikacjaReferring to a recent experiment, we theoretically study the 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. The ground state potential energy curves of the silver molecules of diatomic neutral and negative ion were calculated using proper pseudo-potentials and atomic basis sets. We also estimated the non-adiabatic...
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Correlated Particle Motion and THz Spectral Response of Supercritical Water
PublikacjaMolecular dynamics simulations of supercritical water reveal distinctly different distance-dependent modulations of dipolar response and correlations in particle motion compared to ambient conditions. The strongly perturbed H-bond network of water at supercritical conditions allows for considerable translationaland rotational freedom of individual molecules. These changes give rise to substantially different infrared spectra and...
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Standing Waves in a Rectangular Resonator Containing Acoustically Active Gases
PublikacjaThe distribution of perturbations of pressure and velocity in a rectangular resonator is considered. A resonator contains a gas where thermodynamic processes take place, such as exothermic chemical reaction or excitation of vibrational degrees of a molecule’s freedom. These processes make the gas acoustically active under some conditions. We conclude that the incident and reflected compounds of a sound beam do not interact in the...
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Low-energy positron scattering from gas-phase uracil
PublikacjaQuantum scattering calculations are presented for the interaction of low energy positrons with the uracil molecule, an important component of biological systems. The rotational elastic and inelastic cross sections and vibrational inelastic cross sections are reported and compared with existing experiments, indicating a general trend of the cross sections different from the experimental findings and in line with what should be expected...
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Thermal self-action effects of acoustic beam in a vibrationally relaxing gas
PublikacjaThermal self-action of acoustic beam in a molecular gas with excited internal degrees of molecules’ freedom, is studied. This kind of thermal self-action differs from that in a Newtonian fluid. Heating or cooling of a medium takes place due to transfer of internal vibrational energy. Equilibrium and non-equilibrium gases, which may be acoustically active, are considered. A beam in an acoustically active gas is self-focusing unlike...
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Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities
PublikacjaThe 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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Acoustic Hysteresis in Flows with Different Kinds of Relaxation and Attenuation
PublikacjaGraphs in the thermodynamic plane acoustic pressure versus excess acoustic density representing acoustic hysteresis, are considered as indicators of relaxation processes, equilibrium parameters of a flow, and kinds of wave exciters. Some flows with deviation from adiabaticity are examined: the Newtonian flow of a thermocon- ducting gas, the flow of a gas with vibrational relaxation, the flow of liquid electrolyte with a chemical...
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Synthesis and characterization of mononuclear Zn(II), Co(II) and Ni(II) complexes containing a sterically demanding silanethiolate ligand derived from tris(2,6-diisopropylphenoxy)silanethiol
PublikacjaFour heteroleptic complexes of zinc(II), cobalt(II) and nickel(II) containing a monodentate silanethiolate ligand derived from tris(2,6-diisopropylphenoxy)silanethiol (TDST), were prepared and characterized. The geometries of ligands in the complexes are typical: distorted tetrahedral in zinc and cobalt(II) complexes and square planar in nickel(II) compound. Magnetic studies performed for Ni(II) and Co(II) compounds confirm the...
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Excited states of isoxazole molecules studied by electron energy-loss spectroscopy
PublikacjaElectron 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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The reduction of vibrations in circular sawing machines
PublikacjaThe presented in this paper the main objectives of the research were to explore vibrations signals of the main spindle system, the machine tool body and a circular saw to extract informative features for assessment of the designs of the panel saw Fx3 and its follower Fx550.Even though the main spindle of the new table sliding saw Fx550 has its rotational speeds larger about 20% in comparison to the Fx3, peak values of the vibrational...
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High-quality Experiment Dedicated to microGravity Exploration, Heat Flow and Oscillation Measurement from Gdańsk
PublikacjaIn this paper we propose HEDGEHOG (High-quality Experiment Dedicated to microGravity Exploration, Heat flow and Oscillation measurement from Gdańsk) REXUS experiment to investigate vibrational and heat flow phenomena during the whole (ascent, microgravity phase, descent and recovery) flight of a sounding rocket. First, a proposed system of cantilever beams is discussed to study dynamic behaviour of dummy payload. Dimensioning has...
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Electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations of ethyl acetate
PublikacjaThe 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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Isobutyl acetate: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations
PublikacjaThe 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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Propensity of salicylamide and ethenzamide cocrystallization with aromatic carboxylic acids
PublikacjaThe cocrystallization of salicylamide (2-hydroxybenzamide, SMD) and ethenzamide (2-ethoxybenzamide, EMD) with aromatic carboxylic acids was examined both experimentally and theoretically. The supramolecular synthesis taking advantage of the droplet evaporative crystallization (DEC) technique was combined with powder diffraction and vibrational spectroscopy as the analytical tools. This led to identification of eleven new cocrystals...
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Proceedings of the 9th International Conference on Structural Dynamics, EURODYN 2014
PublikacjaSince offshore wind turbine supporting structures are subjected to dynamic environments with time-varying loading conditions, it is important to model their dynamic behavior and validate these models by means of vibrational experiments. In this paper assessment of dynamical state of the structure is investigated by means of both: numerical modeling, and experimental modal analysis. In experimental modal analysis, capturing the...
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Convenient and efficient N-methylation of secondary amines under solvent-free ball milling conditions
PublikacjaIn the present work, we report the development of a rapid, efcient, and solvent-free procedure for the N-methylation of secondary amines under mechanochemical conditions. After optimization of the milling parameters, a vibrational ball mill was used to synthesize 26 tertiary N-methylated amine derivatives in a short time of 20 min (30 Hz frequency) and high yields ranging from 78 to 95%. An exception was compounds having a hydroxyl...
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Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations
PublikacjaThe highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C2H5OCHO, yet reported is presented over the wavelength range 115.0–275.5 nm (10.75–4.5 eV) revealing several new spectral features. 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...
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Interactions in Ternary Aqueous Solutions of NMA and Osmolytes—PARAFAC Decomposition of FTIR Spectra Series
PublikacjaIntermolecular interactions in aqueous solutions are crucial for virtually all processes in living cells. ATR-FTIR spectroscopy is a technique that allows changes caused by many types of such interactions to be registered; however, binary solutions are sometimes difficult to solve in these terms, while ternary solutions are even more difficult. Here, we present a method of data pretreatment that facilitates the use of the Parallel...
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Application of Structural Control Systems for the Cables of Cable-Stayed Bridges: State-of-the-Art and State-of-the-Practice
PublikacjaStay cables are one of the key elements of cable-stayed bridges and are characterized by lightweight, low inherent damping, and high flexibility. They are continuously subjected to small-to large-amplitude vibrations due to various types of dynamic loads that may, in the long term, cause fatigue and fracture problems for the cable system, and may eventually compromise the safety of cable-stayed bridges. Thus, several countermeasures...
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Ultrafast Intramolecular Relaxation and Wave-Packet Motion in a Ruthenium-Based Supramolecular Photocatalyst
PublikacjaThe hydrogen-evolving photocatalyst [(tbbpy)2 Ru(tpphz)Pd(Cl)2 ](2+) (tbbpy=4,4'-di-tert-butyl-2,2'-bipyridine, tpphz=tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine) shows excitation-wavelength-dependent catalytic activity, which has been correlated to the localization of the initial excitation within the coordination sphere. In this contribution the excitation-wavelength dependence of the early excited-state relaxation...
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Optical emission spectroscopy of plasma generated by a waveguide-supplied microwave plasma source operated at 915MHz
PublikacjaIn 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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Anatomy of noise in quantitative biological Raman spectroscopy
PublikacjaRaman spectroscopy is a fundamental form of molecular spectroscopy that is widely used to investigate structures and properties of molecules using their vibrational transitions. It relies on inelastic scattering of monochromatic laser light irradiating the specimen. After appropriate filtering the scattered light is dispersed onto a detector to determine the shift from the excitation wavelength, which appears in the form of...
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Spectroscopic evaluation on pseudopolymorphs of sodium naproxen
PublikacjaThis paper demonstrates the assessment of vibrational spectroscopy methods such as middle infrared, near infrared and Raman spectroscopy (FTIR, FT-NIR, Raman) for the identification of pseudopolymorphic forms of a model active pharmaceutical ingredient (API) - sodium naproxen (NpxNa). NpxNa, in the form of three different pseudopolymorphs, was investigated by methods dedicated for solid state characterization: DSC (differential...
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The influence of Be addition on the structure and thermal properties of alkali-silicate glasses
PublikacjaBe-Na-(Li)-Si oxide glasses containing up to 15 mol% of BeO were prepared. Their structure was characterized by X-ray powder diffraction and Raman as well as infrared spectroscopic techniques, while their chemical compositions were examined by Inductively Coupled Plasma Optical Emission Spectrometry. All materials were found to be amorphous and contain Al contaminations from minor dissolution of the alumina crucibles. The results...
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Super tough interpenetrating polymeric network of styrene butadiene rubber‐poly (methyl methacrylate) incorporated with general purpose carbon black ( N660 )
PublikacjaA classic set of polymeric interpenetrating polymeric network (IPN) microcomposites has been fabricated using an elastomer—styrene butadiene rubber [SBR], a thermoplastic poly(methyl methacrylate)-PMMA and with carbon black (CB)-N660 as a filler and reinforcing agent. This synthesized IPN composite can be promisingly employed as a toughened plastic and vibrational damper in a wide service range with excellent thermal stability,...
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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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Valence and Ionic Lowest-Lying Electronic States of Isobutyl Formate Studied by High-Resolution Vacuum Ultraviolet Photoabsorption, Photoelectron Spectroscopy, and Ab Initio Calculations
PublikacjaThe highest resolution vacuum ultraviolet photoabsorption spectrum of isobutyl formate, C5H10O2, yet reported is presented over the energy range 4.5−10.7 eV (275.5−118.0 nm) revealing several new spectral features. 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...
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Photofragmentation of tetrahydrofuran molecules in the vacuum-ultraviolet region via superexcited states studied by fluorescence spectroscopy
PublikacjaPhotofragmentation of tetrahydrofuran molecules in the vacuum-ultraviolet region, producing excited atomic and molecular fragments, has been studied over the energy range 14-68 eV using photon-induced fluorescence spectroscopy. Excited hydrogen atoms H(n), n = 3-11, have been detected by observation of the Hα to Hı lines of the Balmer series. The diatomic CH(A2Δ), CH(B2Σ-) and C2(d3Πg) fragments, which are excited to low vibrational...
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Photoelectron spectroscopy of a series of acetate and propionate esters
PublikacjaThe electronic state and photoionization spectroscopy of a series of acetate esters: methyl acetate, isopropyl acetate, butyl acetate and pentyl acetate as well as two propionates: methyl propionate and ethyl propionate, have been determined using vacuum-ultraviolet photoelectron spectroscopy. These experimental investigations are complemented by ab initio calculations. The measured first adiabatic and vertical ionization energies...
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Absolute Photoabsorption Cross-Sections of Methanol for Terrestrial and Astrophysical Relevance
PublikacjaWe investigate the methanol absorption spectrum in the range 5.5–10.8 eV to provide accurate and absolute cross-sections values. The main goal of this study is to provide a comprehensive analysis of methanol electronic-state spectroscopy by employing high-resolution vacuum ultraviolet (VUV) photoabsorption measurements together with state-of-the-art quantum chemical calculation methods. The VUV spectrum reveals several new features...
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Effect of osmolytes of different type on DNA behavior in aqueous solution. Experimental and theoretical studies
PublikacjaOsmolytes, 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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Nonlocal Vibration of Carbon/Boron-Nitride Nano-hetero-structure in Thermal and Magnetic Fields by means of Nonlinear Finite Element Method
PublikacjaHybrid nanotubes composed of carbon and boron-nitride nanotubes have manifested as innovative building blocks to exploit the exceptional features of both structures simultaneously. On the other hand, by mixing with other types of materials, the fabrication of relatively large nanotubes would be feasible in the case of macroscale applications. In the current article, a nonlinear finite element formulation is employed to deal with...
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Thermodynamics and Intermolecular Interactions of Nicotinamide in Neat and Binary Solutions: Experimental Measurements and COSMO-RS Concentration Dependent Reactions Investigations
PublikacjaIn this study, the temperature-dependent solubility of nicotinamide (niacin) was measured in six neat solvents and five aqueous-organic binary mixtures (methanol, 1,4-dioxane, acetonitrile, DMSO and DMF). It was discovered that the selected set of organic solvents offer all sorts of solvent effects, including co-solvent, synergistic, and anti-solvent features, enabling flexible tuning of niacin solubility. In addition, differential...
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Noise in biological Raman spectroscopy
PublikacjaRaman spectroscopy is a widely used method to investigate chemical molecules by analyzing their vibrational transitions. It utilizes inelastic scattering of the laser light irradiating the investigated object. The scattered light requires appropriate filtering to reduce dominant laser light and expose much weaker components having shifted wavelengths of a characteristic spectral pattern. These components are measured by dispersing...
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Nonlinear Free and Forced Vibrations of a Hyperelastic Micro/Nanobeam Considering Strain Stiffening Effect
PublikacjaIn recent years, the static and dynamic response of micro/nanobeams made of hyperelasticity materials received great attention. In the majority of studies in this area, the strain-stiffing effect that plays a major role in many hyperelastic materials has not been investigated deeply. Moreover, the influence of the size effect and large rotation for such a beam that is important for the large deformation was not addressed. This...
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The electronic excited states of dichloromethane in the 5.8-10.8 eV energy range investigated by experimental and theoretical methods
PublikacjaWe present a comprehensive experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectrum of dichloromethane, CH 2 Cl 2 , with absolute cross sections determined for the full 5.8–10.8 eV energy-range. The calculations on the vertical excitation energies and oscillator strengths were performed using the equation-of-motion coupled cluster method, restricted to the single and double excitations level (EOM-CCSD), and...