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Search results for: ACTIVATION OF SMALL MOLECULES
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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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Activation of small molecules by ambiphilic NHC-stabilized phosphinoborenium cation: formation of boreniums with B–O–C, B–O–B, and B–O–P structural motifs
PublicationThe reactivity of the phosphinoborenium cation supported by a 1,3,4,5-tetramethylimidazolin-2-ylidene ligand toward small molecules was explored. The phosphinoborenium cation exhibited dual Lewis acid–base properties due to the presence of the Lewis acidic boron center and the Lewis basic phosphido ligand connected by a covalent bond. The reaction of the title cation with CO2 led to the insertion of a CO2 molecule into the P–B...
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Reactivity of bulky aminophosphanes towards small molecules: Activation of dihydrogen and carbon dioxide by aminophosphane/borane frustrated Lewis pairs
PublicationA series of mono- and bisaminophosphanes with formulas R2NPR’R’’ and (R2N)2PR’ (R = iPr, Cy; R’ = Ph, Cy; R’’ = iPr) were characterized by X-ray analysis, NMR spectroscopy and computational methods. The common structural futures of these species are short and polarized PAN bonds, a pyramidal geometry at the P atom and an almost planar geometry at the N atoms. According to DFT calculations, these...
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Scientific Insight to Understanding the Internal Structure of Polymer/Small Molecules Thin Films
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Review of the applicability of ionic liquid matrices for the quantification of small molecules by MALDI MS
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Sample Concentration of Charged Small Molecules and Peptides in Capillary Electrophoresis by Micelle to Cyclodextrin Stacking
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Modification of gradient HPLC method for determination of small molecules' affinity to human serum albumin under column safety conditions: Robustness and chemometrics study
PublicationIn the early stages of drug discovery, beyond the biological activity screening, determining the physicochemical properties that affect the distribution of molecules in the human body is an essential step. Plasma protein binding (PPB) is one of the most important investigated endpoints. Nevertheless, the methodology for measuring %PPB is significantly less popular and standardized than other physicochemical properties, like lipophilicity....
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Diphosphinoboranes as Intramolecular Frustrated Lewis Pairs: P–B–P Bond Systems for the Activation of Dihydrogen, Carbon Dioxide, and Phenyl Isocyanate
PublicationHerein, we present the first example of the activation of small molecules by P-B-P bond systems. The reactivity study involves reactions of two selected diphosphinoboranes, (tBu2P)2BPh (1’) and (Cy2P)2BNiPr2 (2), that differ in terms of their structural and electronic properties for the activation of dihydrogen, carbon dioxide, and phenyl isocyanate. Diphosphinoborane 1’ activates H2 under very mild conditions in the absence of...
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Non-ergodic fragmentation upon collision-induced activation of cysteine–water cluster cations
PublicationCysteine–water cluster cations Cys(H2O)3,6 + and Cys(H2O)3,6H+ are assembled in He droplets and probed by tandem mass spectrometry with collision-induced activation. Benchmark experimental data for this biologically important system are complemented with theory to elucidate the details of the collisioninduced activation process. Experimental energy thresholds for successive release of water are compared to water dissociation energies...
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DFT study of low-energy electron interaction with pyridine, pyrazine and their halo derivatives
PublicationIn this work, the density functional theory with B3LYP hybrid functional was employed to calculate quantities useful for estimating the behavior of pyridine, pyrazine and their derivatives monosubstituted with Cl or Br atom, when exposed to low-energy electron impact. Vertical electron affinities obtained in several Pople basis sets and in aug-cc-pVTZ basis set are reported. Although some of the investigated molecules do not form...
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The electronic structure of p-xylylene and its reactivity with vinyl molecules
PublicationThe electronic states of p-xylylene molecule were described at the multi-configurational CASSCF/MRMP2 level of theory. The closed-shell singlet state representing the quinoidal p-xylylene molecule was pre-dicted to be the ground electronic state whereas the triplet (benzoidal) and the singlet open-shell states were found to be much higher in energy (by 159 and 423 kJ/mol, respectively, as found at the CASSCF(8,8)/6-31+G(d) level)....
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Redox property switching in MOFs with open metal sites for improved catalytic hydrogenation performance
PublicationIn this study, a decompression-thermalization strategy was utilized for a Cu-containing metal-organic framework (MOF) to tune its redox and catalytic hydrogenation properties. Remarkably, at just 120 °C, open metal sites (OMSs) were successfully constructed by removing coordinated solvent molecules to generate the daughter MOF-120. The tailored redox property of MOF-120 is correlated with the presence of OMSs. Compared with the...
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Gas selectivity enhancement by sampling-and-hold method in resistive gas sensors
PublicationCommercial resistive gas sensors exhibit various sensitivity to numerous gases when working at different elevated temperatures. That effect is due to a change in velocity of adsorption and desorption processes which can be modulated by temperature. Thus, to reach better selectivity of gas detection, we propose to apply a known method (called the sampling-and-hold method) of cooling down the gas sensor in the presence of the investigated...
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Excess molar volume and viscosity deviation for binary mixtures of gamma-butyrolactone with dimethyl sulfoxide
PublicationThe densities of binary liquid mixtures of dimethyl sulfoxide and gamma-butyrolactone at (293.15, 298.15, 303.15 and 313.15) K and viscosity at T=298.15 K have been measured at atmospheric pressure over theentire range of concentration. From these data the excess molar volumes VE at (293.15, 298.15, 303.15 and 313.15) K and the viscosity deviation, the excess entropy, and the excess Gibbs energy of activation for viscous flow at...
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Thermophysical study of the binary mixtures of triethyl phosphate with N-methylformamide, N,N-dimethylformamide and N,N-dimethylacetamide – Experimental and theoretical approach
PublicationDensities at (293.15, 298.15, 303.15 and 308.15) K, and viscosities and ultrasonic velocities at 298.15 K of binary liquid mixtures of triethyl phosphate with N-methylformamide, N,N-dimethylformamide and N,N-dimethylacetamide have been measured over the entire range of composition at p = 0.1 MPa. From the experimental data, values of excess molar volume, excess isentropic compressibility, viscosity deviation and excess Gibbs energy...
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Cząsteczki mikroRNA - nowy biologicznie aktywny składnik mleka kobiecego
PublicationCząsteczki mikroRNA są krótkimi, niekodującymi oligonukleotydami odpowiadającymi za potranskrypcyjną regulację ekspresji genów. W wyniku ich aktywności kontrolowanych jest wiele procesów komórkowych oraz szlaków sygnalizacyjnych. Od 2010 roku wiadomo, że wchodzą one w skład mleka kobiecego, które obecnie uznaje się za jedno z najbogatszych pokarmowych źródeł mikroRNA. Funkcje tych cząsteczek w organizmie karmionego mlekiem matki...
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Bulk-Surface Modification of Nanoparticles for Developing Highly-Crosslinked Polymer Nanocomposites
PublicationSurface modification of nanoparticles with functional molecules has become a routine method to compensate for diffusion-controlled crosslinking of thermoset polymer composites at late stages of crosslinking, while bulk modification has not carefully been discussed. In this work, a highly-crosslinked model polymer nanocomposite based on epoxy and surface-bulk functionalized magnetic nanoparticles (MNPs) was developed. MNPs were...
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Transcriptomic Effects of Estrogen Starvation and Induction in the MCF7 Cells. The Meta-analysis of Microarray Results
PublicationEstrogen is one of the most important signaling molecules which targets a number of genes. Estrogen levels regulate cell proliferation and a plethora of metabolic processes, which may interfere with a range of medical conditions and drug metabolism. The MCF7 breast cancer cell line, expressing the estrogen receptor α, is a well-studied model of cellular answer to estrogen. The aim of this study was to characterize transcriptomic...
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Characterizing Interactions Between Small Peptides and Dimethyl Sulfoxide Using Infrared Spectroscopy and Computational Methods
PublicationThis study provides a comprehensive analysis of the interactions between dimethyl sulfoxide (DMSO) and two small peptides, diglycine and N-acetyl-glycine-methylamide (NAGMA), in aqueous solutions using FTIR spectroscopy and density functional theory (DFT) calculations. ATR-FTIR spectroscopy and DFT results revealed that DMSO does not form direct bonds with the peptides, suggesting that DMSO indirectly influences both peptides by...
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Interactions of positrons with atoms and molecules
PublicationThe positron is the antiparticle of the electron. It has the same mass as the electron, but opposite charge. The understanding of the interactions of positrons with normal matter, like atoms and molecules, is of interest in various scientific fields, like nuclear medicine, plasma physics and astronomy. In this talk we will give a short introduction to some theoretical methods to describe the interactions of positrons with atoms...
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Kinetics of Cross-Linking Reaction of Epoxy Resin with Hydroxyapatite-Functionalized Layered Double Hydroxides
PublicationThe cure kinetics analysis of thermoset polymer composites gives useful information about their properties. In this work, two types of layered double hydroxide (LDH) consisting of Mg2+ and Zn2+ as divalent metal ions and CO32− as an anion intercalating agent were synthesized and functionalized with hydroxyapatite (HA) to make a potential thermal resistant nanocomposite. The curing potential of the synthesized nanoplatelets in the...
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New technologies for green hydrogen activation, storage, and transportation
PublicationDeveloping new green hydrogen activation, storage, and transportation technologies is a highly complex and multidisciplinary endeavor. This challenge arises from integrating various scientific, engineering, and environmental considerations. Effective evaluation of green hydrogen technologies involves a holistic approach that considers not only the technical aspects but also economic, environmental, and social factors. These criteria...
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Roadmap on dynamics of molecules and clusters in the gas phase
PublicationThis roadmap article highlights recent advances, challenges and future prospects in studies of the dynamics of molecules and clusters in the gas phase. It comprises nineteen contributions by scientists with leading expertise in complementary experimental and theoretical techniques to probe the dynamics on timescales spanning twenty orders of magnitudes, from attoseconds to minutes and beyond, and for systems ranging in complexity...
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Cascade Object Detection and Remote Sensing Object Detection Method Based on Trainable Activation Function
PublicationObject detection is an important process in surveillance system to locate objects and it is considered as major application in computer vision. The Convolution Neural Network (CNN) based models have been developed by many researchers for object detection to achieve higher performance. However, existing models have some limitations such as overfitting problem and lower efficiency in small object detection. Object detection in remote...
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Exploring synergistic effects in physical-chemical activation of Acorus calamus for water treatment solutions
PublicationThe research proposed a novel method of obtaining sorption material from readily available Acorus calamus bio- mass through a combination of physical and chemical activation processes. The material with the highest specific surface area (1652 m2 g−1) was obtained by physical activation with CO2, followed by chemical activation with KOH. Reversing the order of activation methods resulted in a lower specific surface area (1014 m2...
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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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CO2 Adsorption Study of Potassium-Based Activation of Carbon Spheres
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ELECTRON-IMPACT IONIZATION CROSS SECTIONS CALCULATIONS FOR PURINE AND PYRIMIDINE MOLECULES
PublicationCross sections for electron-impact ionization of purine and pyrimidine molecules have been calculated using binary-encounter-Bethe method for electron energies ranging from the ionization threshold up to 5 keV. Ionization cross section for purine molecules is 1.4 times higher than for pyrimidine molecules. Acceptable agreement between experimental and theoretical ionization data for pyrimidine molecule has been found.
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Leveraging Activation Maps for Improved Acoustic Events Detection and Classification
PublicationThis paper presents a novel approach to enhance the accuracy of deep learning models for acoustic event detection and classification in real-world environments. We introduce a method that leverages activation maps to identify and address model overfitting, combined with an expert-knowledge-based event detection algorithm for data pre-processing. Our approach significantly improved classification performance, increasing the F1 score...
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Ionization and fragmentation of furan molecules by electron collisions
PublicationCation mass spectra obtained by electron impact were measured to investigate the ionization and ionic fragmentation of furan, C4H4O, molecules in the gas phase. The most abundant cations, with comparable intensities in the mass spectra, were the parent, C4H4O+, cation (68 amu) and the C3H3+ fragment (39 amu). The appearance energies of most of the observed ionic fragments were determined and the possible fragmentation processes...
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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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Isothermal Calorimetry and Compressive Strength Tests of Mortar Specimens for Determination of Apparent Activation Energy
PublicationThe hydration process of cementitious materials involves a thermally activated reaction that depends on the composition of the mixture and the curing temperature. The main parameter affecting the temperature variation of cast-in-place concrete is the apparent activation energy, which can be used for the efficient prediction of the temperature evolution and maturity index of hardening concrete. This paper discusses two methods to...
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Dissociative photo-double-ionization of the isoxazole molecules
PublicationThe five-membered heterocyclic rings are incorporated into a wide variety of structures that play a vital role in many biochemical processes. In particular, the isoxazole molecule appears in many bioactive compounds due to its unique ring structure that consists of one oxygen atom and one nitrogen atom at adjacent positions. The unique atomic composition and bond arrangement of isoxazole imply its specific electronic properties...
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Charge transfer and formation of complexes in the He+ collisions with the furan molecules
PublicationCharge transfer and formation of the collision complexes have been studied experimentally in fragmentation of the furan molecules in collisions with He+ cations. The excited atomic and diatomic fragments of furan have been identified using collision-induced luminescence spectroscopy. Charge transfer ionization of the furan molecules has been observed in production of helium atoms in the excited 1s4d 1D2, 3D1,2,3 states. The fragmentation...
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A hypothesis for GPCR activation
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Sympathetic Activation by Sildenafil
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Elimination and migration of hydrogen in the vacuum-ultraviolet photodissociation of pyridine molecules
PublicationElimination of the excited hydrogen atoms H(n), n = 4–7, and hydrogen migration in formation of the excited NH(A 3Π) free radicals in the photodissociation of pyridine, C5H5N, molecules have been studied over the 17.5–70 eV photon energy range. In the measurements the photon-induced fluorescence spectroscopy technique has been applied. Both fragments are produced through excitation of pyridine molecules into higher-lying superexcited...
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Formation of CN (B2∑+) radicals in the vacuum-ultraviolet photodissociation of pyridine and pyrimidine molecules
PublicationFormation of the excited CN(B2∑+) free radicals in the photodissociation of pyridine (C5H5N) and pyrimidine (C4H4N2) molecules was investigated over the energy ranges 16–27 and 14.7–25 eV, respectively. Photon-induced fluorescence spectroscopy was applied to detect the vibrationally and rotationally excited CN radicals by recording the B2∑+→X2∑+ emission bands (violet system). The measured dissociation yield curves demonstrate...
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Electron impact fragmentation of pyrrole molecules studied by fluorescence emission spectroscopy
PublicationThe fluorescence emission spectroscopy using electron impact excitation technique was employed to study fragmentation processes of the gas phase pyrrole molecules. The following excited fragmentation species were observed by detection of their fluorescence decay: the atomic hydrogen H(n), n = 4-7 and the diatomic CH(A2Δ), CN(B2Σ+), NH(A3Π) and C2(d3Πg) fragments. These atomic and molecular products differ from those previously...
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Polyethylene as a small vessel's building material
PublicationThe most common use of polyethylene we can notice nowadays are areas like water supply systems, gas industry (esp. gas piping), food industry, small-scale, light and consumer goods industries. That material has far more applications. One of them is shipbuilding - especially small inland or offshore vessels.
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Electron energy-loss spectroscopy of excited states of the diazine molecules: Pyridazine
PublicationExcitation of the valence electronic states of the pyridazine molecules in the gas phase have been studied using the technique of electron energy-loss spectroscopy. Varying the electron scattering conditions, the residual electron energy and scattering angle, enabled the optically-allowed and -forbidden excitations to be differentiated. The measured energy-loss spectra enabled the vertical excitation energies of the observed states...
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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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Annihilation rates of low-energy positron scattering from simple diatomic molecules
PublicationWe discuss the calculations of Zeff coefficients for a series of diatomic molecules over the range of energies below the positronium formation. During the development of a general code for polyatomic, nonlinear molecules colliding with positrons, it was discovered that the earlier one, employed only for diatomic molecules, had an error. The error is corrected and the corrected results are presented here. We also discuss a way of...
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EASY ACCESS TOOL FOR SMALL INTERFERING RNA (siRNA) DATA
PublicationFor many decades it was an accepted dogma of molecular genetics that the expression of genes is a “one-way-road” leading only in one direction from DNA to RNA to proteins. Recent discoveries in modern molecular genetics have challenged this dogma showing that specific RNA molecules play a central role in controlling the activity of genes by changing the structure of DNA sequences, targeting other RNAs for degradation or blocking...
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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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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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The Influence of COD Fraction Forms and Molecules Size on Hydrolysis Process Developed by Comparative OUR Studies in Activated Sludge Modelling
PublicationThe activated sludge models (ASMs) commonly used by the International Water Association (IWA) task group are based on chemical oxygen demand (COD) fractionations. However, the proper evaluation of COD fractions, which is crucial for modelling and especially oxygen uptake rate (OUR) predictions, is still under debate. The biodegradation of particulate COD is initiated by the hydrolysis process, which is an integral part of an ASM....
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Recent total cross section measurements in electron scattering from molecules
PublicationThe grand-total cross sections (TCSs) for electron scattering from a range of molecules, measured over the period 2009-2019 in various laboratories, with the use of different electron transmission systems, are reviewed. Where necessary, the presented TCS data are also compared to earlier results. Collection of investigated molecular targets (biomolecules, biofuels, molecules of technological application,hydrocarbons) reflects their...
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Helium-assisted, solvent-free electro-activation of 3D printed conductive carbon-polylactide electrodes
PublicationFused filament fabrication is one of the most rapidly developing 3D printing techniques, with numerous applications, including in the field of applied electrochemistry. Here, the utilisation of conductive carbon black polylactic acid (CB-PLA) for 3D printouts is the most promising. To use CB-PLA as an electrode material, an activation process must be performed, removing the polymer matrix and uncovering the electrically conductive...
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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...