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Theoretical Design of the Molecular Structure of Bent-Core Mesogens with Large Second-Order Nonlinear Optical Properties
PublicationABSTRACT: The first hyperpolarizability of two series of moleculeswith bent-shaped structures has been calculated at the ab initio level.The two series consist of carboxyl derivatives for which somemolecules are known to exhibit banana phases and of their sulfinatehomologues that have not been synthesized yet. The final purpose isto reveal the relevance or not in synthesizing these latter molecules.The strategy is based on reporting...
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Experimental verification of multiband system of non coantact temperature measurements. IV Workshop on Atomic and Molecular Physics.
PublicationW pracy przedstawiono wielopasmowy optoelektroniczny system do bezkontaktowych pomiarów temperatury wykonane za jego pomocą w zakresie od 250 do 390 stopni Celsjusza. Przeprowadzono dyskusję błędów pomiarowych i porównano otrzymane rezultaty z wynikami modelowania komputerowego.
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Raman investigation of minor component reaction during polymer synthesisprocess. IV Workshop on Atomic and Molecular Physics.
PublicationWykonano badania ramanowskie reakcji zachodzących podczas procesu wytwarzania polimerów hybrydowych w ich części organicznej. Optyczne monitorowanie przebiegu reakcji w czasie rzeczywistym umożliwiło zbadanie ich efektywności oraz czasu trwania. Wyjaśniono też rolę katalizatorów.
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Determination of ionic concentration in water using reflectometric optical reader. IV Workshopon Atomic and Molecular Physics.
PublicationW artykule zaprezentowano reflektometryczną metodę oznaczania stężenia jonów w wodzie wykorzystując suche testy. Kształt widma reflektancyjnego pola testowego jest proporcjonalny do stężenia jonu w roztworze.
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Analysis of spectral data by complementary methods. Inspection of the molecular complex in N,N-dimethylformamide - methanol mixtures
PublicationDane widmowe FTIR mieszanin N,N-dimetyloformamidu z metanolem poddano anlizie faktorowej oraz analizie metodą ważonych widm różnicowych. Przydatność obu metod analizy w odniesieniu do układów z wiązaniem wodorowym poddano krytycznej dyskusji. Stwierdzono obecność kompleksu molekularnego typu 1:1 w całym zakresie składów mieszanin. Forma tego kompleksu zależy jednak od składu roztworu. Postulowano występowanie słabych wiązań wodorowych...
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Reporter Fluorescent Molecules in Biological Systems: The Current Overview
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Collisions of electrons with trimethylamine N(CH3)3 molecules
PublicationPrzedstawiono całkowite przekroje czynne na rozpraszanie elektronów na drobinach N(CH3)3, zmierzone dla niskich i średnich energii zderzenia. Wyniki porównano z elastycznymi i jonizacyjnymi przekrojami czynnymi, obliczonymi dla tej drobiny, dla średnich energii zderzenia. Porównano i przedyskutowano przekroje czynne dla drobin zawierających azot jako atom centralny.
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The influence of association of alcohol molecules on their adsorption and desorption heats
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Collisions of electrons with trimethylphosphine [P(CH3)3] molecules
PublicationPrzedstawiono wyniki pomiarów całkowitych przekrojów czynnych na rozpraszanie elektronów na molekułach P(CH3)3. Pomiary przeprowadzono w przedziale energii od 0,4 do 400eV. Obliczono przekroje czynne na rozpraszanie sprężyste i na jonizację. Wyniki porównano z przekrojami czynnymi dla innych związków zawierających fosfor jako atom centralny oraz grupę metylową.
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Ionization and ionic fragmentation of tetrahydrofuran molecules by electron collisions
PublicationElectron impact ionization and ionic fragmentation of tetrahydrofuran molecules in the gas phase were studied in the energy range from ionization threshold up to 150 eV using the technique of mass spectrometry. The cation mass spectra, ionization and ionic fragmentation efficiencies were measured over this energy range. Well-resolved mass peaks were detected in the mass range 10-72 amu and assigned to corresponding ionic molecular...
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Electronic states of tetrahydrofuran molecules studied by electron collisions
PublicationElectronic states of tetrahydrofuran molecules were studied in the excitation energy range 5.5-10 eV using the technique of electron energy loss spectroscopy in the gas phase. Excitation from the two conformations, C2 and Cs, of the ground state of the molecule are observed in the measured energy loss spectra. The vertical excitation energies of the 3(no3s) triplet state from the C2 and Cs conformations of the ground state of the...
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Superexcited states in the vacuum-ultraviolet photofragmentation of isoxazole molecules
PublicationThe photofragmentation of isoxazole molecules producing excited atomic and molecular fragments has been investigated over the energy range 16-50 eV, using photon-induced fluorescence spectroscopy. The following fragments have been identified by their fluorescence: the excited hydrogen atoms H(n), n = 3-7 and the diatomic CH(A2Δ, B2Σ−), CN(B2Σ+) and C2(d3Πg) fragments. The diatomic fragments are vibrationally and highly rotationally...
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Guanosine Dianions Hydrated by One to Four Water Molecules
PublicationIntermolecular interactions such as those present in molecule···water complexes may profoundly influence the physicochemical properties of molecules. Here, we carried out an experimental–computational study on doubly deprotonated guanosine monophosphate···water clusters, [dGMP – 2H]2–·nH2O (n = 1–4), using a combination of negative anion photoelectron spectroscopy (NIPES) with molecular dynamics (MD) and quantum chemical (QM) calculations....
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Potential Energy Curves of Diatomic Alkali Molecules Datasets
PublicationThe datasets described in this article contain potential energy curves for several diatomic systems. The data was obtained via high-performance computing using MOLPRO, a system of ab initio programs for advanced molecular electronic structure calculations. The datasets allow to model bond lengths, energy levels, spectra and time-evolution of molecular dimers for which the data are presented.
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Application of nonmetallic frustrated cations in the activation of small molecules
PublicationThe concept of nonmetallic frustrated cations has been used in small molecule activation. The in situ generated ambiphilic phosphinoborinium cation activated phenyl isocyanate, diisopropylcarbodiimide, and acetonitrile under very mild conditions without any catalyst, yielding single-, double-, or mixed-activation products. Furthermore, the mechanisms of the reactions of the phosphinoborinium cation with small molecules were elucidated...
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Vacuum ultraviolet photoionization and ionic fragmentation of the isoxazole molecules
PublicationThe photofragmentation of the isoxazole molecules producing ionized atomic and molecular fragments was investigated in the photon energy range of 9e32 eV, using synchrotron radiation excitation combined with ion time-of-flight spectrometry. Twenty-one well resolved cations were identified in the mass spectra of the isoxazole, and their appearance energies were determined. The yield curves of these cations were obtained in the photon...
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Electron impact ionization and cationic fragmentation of the pyridazine molecules
PublicationElectron impact mass spectroscopy was used to investigate ionization and cationic fragmentation of the pyridazine (1,2 diazine), C4H4N2, molecules in the gas phase. The mass spectra were measured and the observed mass peaks assigned to the corresponding cations. The appearance energies of most of the cationic fragments were determined and the possible fragmentation processes are discussed. The total cross section for electron...
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Electron scattering from tin tetrachloride (SnCl4) molecules
PublicationAbsolute grand-total cross section (TCS) for electron scattering from a tin tetrachloride, SnCl4, molecule was measured at electron-impact energies ranging from 0.6 to 300 eV, in the linear electron-transmission experiment. The measured TCS energy dependence shows two very pronounced enhancements peaking near 1.2 eV and around 9.5 eV, separated with a deep minimum centered close to 3 eV. The low energy structure is attributed to...
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Electron collisions with tetrafluoroethylene (C2F4) and ethylene (C2H4) molecules.
PublicationStosując liniową metodę transmisyjną zmierzono całkowite przekroje czynne(TCS) na zderzenie elektronów z drobinami C2F4 w zakresie energii 0.6-370eV.Stwierdzono obecność szerokiego maksimum przy ok. 30eV. Dla porównania zmierzono TCS dla C2H4. Przedyskutowano wpływ podstawienia atomu fluoru w miejsce wodoru.
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Measuring and Analyzing Audio Levels in Film, Commercials, and Movie Trailers Using Leq(A) Values and the LUFS Loudness Model . Analiza pomiarów dźwięku w filmie oraz w reklamach filmowych z wykorzystaniem modelu głośności
PublicationThe purpose of this paper is to describe the measurement of loudness levels in movies, movie trailers, and commercials displayed before feature films at movie theaters. In the initial section, the paper discusses the issues related to measurement of loudness levels, provides recommendations regarding permissible loudness levels during movie screenings, and mentions the applied units of measurement. The following section of the...
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Different Modes of Hydrogen Peroxide Action During Seed Germination
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Application of different modes of nanoscale impedance microscopy in materials research
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Numerical study of lasing modes of periodically structured active nanowires
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Modelling of Different Aeration Modes Influencing Processes in SBR Bioreactor
PublicationCurrently, computer modelling together with the simulation tools tailored for that purpose constitute a very important element in planning technological changes within wastewater treatment plant. From the point of view of the WWTP operator every modification should be introduced in order to improve the quality of treated sewage with the lowest financial outlays. These requirements can be met by using computer programmes to effectuate...
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Application of different modes of nanoscale impedance microscopy in materials research
PublicationIn recent years, there is noticeable interest in application of various types of scanning probe microscopy in material science research. One of them is contact atomic force microscopy combined with local impedance measurements, known as nanoscale impedance microscopy. Literature references present its application in investigations of new materials, microelectronics diagnostics, or research of protective coatings performance. In...
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Spurious Modes in Model Order Reduction in Variational Problems in Electromagnetics
PublicationIn this work, we address an everlasting issue in 2 model order reduction (MOR) in electromagnetics that has 3 remained unnoticed until now. Contrary to what has been 4 previously done, we identify for the very first time spurious 5 modes in MOR for time-harmonic Maxwell’s equations and 6 propose a methodology to remove their negative influence on the 7 reduced order model (ROM) response. These spurious modes 8 have nonzero resonance...
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Modelling of sequencing batch reactor operating at various aeration modes
PublicationThe presented study involved designing a computer model of a sequencing batch reactor (SBR) at laboratory scale. The data pertaining to the technical aspects of the bioreactor and quality indicators of wastewater constituted the input for the employed simulation tool, i.e. GPS-X software package. The results of a simulation involving a 12-hour operation cycle are presented in this work; each cycle included 6 phases: filling, mixing,...
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Application of Illuminating Modes concept in modal expansion of elliptical resonator
PublicationIn the paper an IlluminatingModes (IM) approach as an extension of Spectral Domain Approach (SDA) is presented. IM concept is applied to the case of open microstrip planar elliptical resonator. A modal expansion of currents induced in the structures during illuminating them by a single plane wave is the novelty of the method. As an example of application of the method, we present the results obtained by an examination of two resonators...
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Nonlinear Interaction of Magnetoacoustic Modes in a Quasi-Isentropic Plasma Flow
PublicationThe nonlinear interaction of magnetoacoustic waves in a plasma is analytically studied. A plasma is an open system. It is affected by the straight constant equilibrium magnetic flux density forming constant angle with the wave vector which varies from 0 till . The nonlinear instantaneous equation which describes excitation of secondary wave modes in the field of intense magnetoacoustic perturbations is derived by use of projecting....
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Interaction of modes in nonlinear acoustics: theory and applications to pulse dynamics.
PublicationOgólna teoria oddziaływania modów hydrodynamicznych opiera się na wyprowadzeniu równań różniczkowych nieliniowych. Mody rozumiane są tu jako wektory własnych układów praw zachowań hydrodynamicznych. Rozpatrywano zjawiska towarzyszące fali akustycznej w przepływie lepkim nieliniowym. Uwzględniono płyny w każdym fizycznym równaniu stanu.
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Gas turbine as ship prime mover - specific problems and prospects.
PublicationPrzedstawiono ewentualne możliwości zastosowania turbin gazowych w okrętownictwie. Analizowano aspekty ekologiczne, ekonomiczne i techniczne.
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Theoretical study of thermofrictional oscillations due to negative friction-temperature characteristic
PublicationAnalytical study on oscillations of a body on a moving counterbody has been done by assuming imperfect frictional thermal contact and friction that decreases with contact temperature. It has been shown that stick-slip oscillation occurs due to decrease of friction coefficient when the body moves in the opposite direction to the counterbody. Dynamical characteristics, such as conditions for stable sliding and limit cycles, have...
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Molecular Simulations Using Boltzmann’s Thermally Activated Diffusion - Implementation on ARUZ – Massively-parallel FPGA-based Machine
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Design of a D3h-symmetry prismatic tris-(ferrocene-1,1′-diyl) molecular cage bearing boronate ester linkages
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Molecular Response in Intestinal and Immune Tissues to in Ovo Administration of Inulin and the Combination of Inulin and Lactobacillus lactis Subsp. cremoris
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Kinetics of molecular decomposition under irradiation of gold nanoparticles with nanosecond laser pulses—A 5-Bromouracil case study
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High- and low-Molecular Weight oat Beta-Glucan Reveals Antitumor Activity in Human Epithelial Lung Cancer
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Chemically Bonded Silica Stationary Phases: Synthesis, Physicochemical Characterization, and Molecular Mechanism of Reversed-Phase HPLC Retention
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Different molecular organization of two carotenoids, lutein and zeaxanthin, in human colon epithelial cells and colon adenocarcinoma cells
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Molecular characterisation of fowl adenovirus type 7 isolated from poultry associated with inclusion body hepatitis in Poland
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Molecular organization of antifungal antibiotic amphotericin B in lipid monolayers studied by means of Fluorescence Lifetime Imaging Microscopy
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Transcriptomic Profile of Genes Encoding Proteins Involved in Pathogenesis of Sjögren’s Syndrome Related Xerostomia—Molecular and Clinical Trial
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Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with α and α+β Proteins
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Interactions of vasopressin and oxytocin receptors with vasopressin analogues substituted in position 2 with 3,3′-diphenylalanine - a molecular docking study
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Micelle-bound conformations of neurohypophyseal hormone analogues modified with a Cα-disubstituted residue: NMR and molecular modelling studies
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Conformational studies of vasopressin and mesotocin using NMR spectroscopy and molecular modelling methods. Part I: studies in water
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Self-assembly and interactions of short antimicrobial cationic lipopeptides with membrane lipids: ITC, FTIR and molecular dynamics studies
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THE EFFECTS OF APPLYING CHITOSAN OF DIFFERENT MOLECULAR WEIGHTS ON THE QUALITY OF KAMCHATKA BERRIES (LONICERA CAERULEA L.): PART 2
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On the Possibility of the Amphotericin B-Sterol Complex Formation in Cholesterol- and Ergosterol-Containing Lipid Bilayers: A Molecular Dynamics Study
PublicationAmphotericin B (AmB) is a well-known membrane-active antibiotic that has been used to treat systemicfungal infections for more than 45 years. Therapeutic application of AmB is based on the fact that it is moreactive against ergosterol-containing membranes of fungal cells than against mammalian membranes withcholesterol. In this paper, we examine the hypothesis according to which the selectivity of the AmB's membraneaction originates...
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Long range molecular dynamics study of regulation of eukaryotic glucosamine-6-phosphate synthase activity by UDP-GlcNAc
PublicationGlucosamine-6-phosphate (GlcN-6-P) synthase catalyses the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5' diphospho N-acetyl-D-glucosamine (UDPGlcNAc), is an essential substrate for assembly of bacterialand fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which makes it a potential target...