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Search results for: ELECTRON-MOLECULE SCATTERING
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Solution of coupled integral equations for quantum scattering in the presence of complex potentials
PublicationIn this paper, we present a method to compute solutions of coupled integral equations for quantum scattering problems in the presence of a complex potential. We show how the elastic and absorption cross sections can be obtained from the numerical solution of these equations in the asymptotic region at large radial distances.
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MgPdSb─An Electron-Deficient Half-Heusler Phase
PublicationThe half-Heusler family consists of many semiconducting intermetallic compounds, virtually all of them having a valence electron count (VEC) of 18. We have studied an electron-deficient (VEC = 17) phase MgPdSb and its Pd-stuffed variant MgPd1.25Sb. The cubic F4̅3m crystal structure was confirmed by the Rietveld refinement of powder X-ray diffraction (XRD) data. The lattice parameter is a = 6.284 and 6.335 Å for MgPdSb and MgPd1.25Sb,...
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Photoinduced electron transfer in 5-bromouracil labeled DNA. A contrathermodynamic mechanism revisited by electron transfer theories
PublicationThe understanding of the 5-bromouracil (BrU) based photosensitization mechanism of DNA damage is of large interest due to the potential applications in photodynamic therapy. Photoinduced electron transfer (ET) in BrU labeled duplexes comprising the 50 -GBrU or 50 -ABrU sequence showed that a much lower reactivity was found for the 50 -GBrU pattern. Since the ionization potential of G is lower than that of A, this sequence selectivity...
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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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Efficient Fabry-Perot Open Resonator Analysis by the use of a Scattering Matrix Method
PublicationIn this paper a comparative study of the computational efficiency of two modeling methods applied to the analysis of the plano- and double-concave Fabry-Perot open resonators is presented. In both numerical approaches, a scattering matrix method was applied, which allows splitting the analysis of the resonator into several sections, including the one with a spherical mirror, which requires the largest computing resources. Two modeling...
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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 ionization cross section of formic acid
PublicationExperimental electron-impact ionization cross sections of one of the simplest carboxylic acids, formic acid, are presented. The molecular target was studied in two independent experimental setups applying different methods: the total ion collection and the electron–impact mass spectrometry methods. Experimental data were taken at incident electron energies ranging from ionization threshold [11.31 eV; J.C. Traeger, Int. J. Mass...
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Electromodulation and magnetomodulation of exciton dissociation in electron donor (starburst amine) : electron acceptor (bathocuproine) system
PublicationElectric field dependencies of electromodulated photoluminescence and photocurrents as well as the magnetic field effects on photocurrents, photovoltaic characteristics, electromodulated photoluminescence and photoluminescence have been investigated in vacuum evaporated films of m-MTDATA:BCP (4,4',4''-tris(N-(3-methylphenyl)-N-phenylamino)triphenylamine and bathocuproine) system. The electromodulation processes do remain in accordance...
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The POCOBIO Database for Computed Scattering Cross-Sections for Positron Collisions with Biomolecular Systems
PublicationThe design of a database for positron interactions with biomolecular systems is outlined. The database contains only scattering cross sections, which are derived from theory. The data model is defined in a very flexible way, which facilitates the usage of weakly bound clusters of molecules and molecular systems with many tautomeric forms.
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Low energy electron attachment to platinum(II) bromide (PtBr2)
PublicationtDissociative electron attachment to PtBr2in the gas phase was studied in the low electron energy rangefrom zero up to 10 eV with an energy resolution of 150 meV. The experiments were carried out using ahemispherical electron monochromator coupled with a quadrupole mass spectrometer and pulse count-ing acquisition system. The only anion observed was Br−. This ion is formed at three resonance electronenergies: 0.4 eV, 1.2 eV and...
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Modified nanodiamond particle size studies by means of dynamic light scattering technique
PublicationThe Methods Utilizing the Phenomena of Light Scattering to Measure Particle Size distribution in different solvent, such as deionise water and alcohol and also to study the various structural formation when nanodiamond solution is placed on silicon surface. The purpose of this research project is divided into two parts to configure the measurement units for examining modified nanodiamond particles, examination...
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Modified nanodiamond particle size studies by means of dynamic light scattering technique
PublicationThe Methods Utilizing the Phenomena of Light Scattering to Measure Particle Size distribution in different solvent, such as deionise water and alcohol and also to study the various structural formation when nanodiamond solution is placed on silicon surface. The purpose of this research project is divided into two parts to configure the measurement units for examining modified nanodiamond particles, examination...
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Positron-electron correlation-polarization potentials for the calculation of positron collisions with atoms and molecules
PublicationWe present correlation-polarization potentials for the calculation of scattering cross sections of positrons with atoms and molecules. The potentials are constructed from a short-range correlation term and a long-range polarization term. For the short-range correlation term we present four different potentials that are derived from multi-component density functionals. For the long-range polarization term we employ a multi-term...
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Hybrid Technique for the EM Scattering Analysis with the Use of Ring Domain Decomposition
PublicationA hybrid technique combining finite-element and mode-matching methods for the analysis of scattering problems in open space is presented here. The main idea is based on impedance matrix descriptions of the boundary surrounding the discrete computational domain and combine it with external field described analytically. The discrete analysis, which is the most time- and memory-consuming, is limited here only to the close proximity...
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Electron-impact ionization cross section calculations for selected ribonucleosides
PublicationTotal cross sections for the single electron-impact ionization of selected ribonuclosides (guanosine, adenosine, cytidine and uridine) have been calculated for electron energies ranging from the ionization threshold up to 5 keV.
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Electron mobility variance in semiconductors: the variance approach
PublicationPraca przedstawia nowe podejście da analizy zjawisk losowych w półprzewodnikach. Uwzględnia kilka mechanizmów zjawisk fluktuacji ruchliwości w półprzewodnikach, prowadzących do powstawamai składowej szumów typu 1/f, dominujących w zakresie małych czetotliwości. Przedstawia analizę sposobu wyznaczenia stałej Hooge'a określającej intensywność szumów typu 1/f.The statistical non-triviality of current carrier mobility fluctuations...
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Modeling of TiO2-Based Electron-Selective Contacts for Crystalline Silicon Solar Cells
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Electron attachment to representative cations composing ionic liquids
PublicationUsing ab initio electronic structure methods with flexible atomic orbital basis sets, we investigated the electronic structure and stability of reduction products of selected representative cations (C+) constituting ionic liquids. We found that an electron attachment to such cations leads to the neutral radicals, whereas a subsequent attachment of another (i.e., excess) electron leads to adiabatically stable anions only in two...
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Generalized Einstein relation in disordered organic semiconductors: Influence of the acoustic phonons–charge carriers scattering
PublicationIn this work, we analyze the generalized Einstein relation for disordered organic semiconductors with a non-equilibrium Druyvesteyn-type distribution function. The Druyvesteyn behavior of hot electrons in a solid state is associated with the acoustic phonons–charge carriers scattering. Such a case has been experimentally demonstrated in electroluminescent inorganic rare–earth–doped zinc chalcogenides. Therefore, we can assume that,...
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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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Symmetry-controlled negative differential resistance effect in a triangular molecule
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Full scattering profile of circular optical phantoms mimicking biological tissue
PublicationHuman tissue is one of the most complex optical media since it is turbid and nonhomogeneous. In our poster, we suggest a new type of skin phantom and an optical method for sensing physiological tissue condition, basing on the collection of the ejected light at all exit angles, to receive the full scattering profile. Conducted experiments were carried out on an unique set-up for noninvasive encircled measurement. Set-up consisted...
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A first-principles study of electron attachment to the fully hydrated bromonucleobases
PublicationDegradation mechanism of four brominated nucleobases (BrX), potential DNA radiosensitizers, is studied in explicit water solution, using ab initio molecular dynamics. Several fs long dynamics is needed to localize an electron on the nucleobase. Produced by electron attachment BrX anion radical degrades through the bromide anion abstraction, barrier-free (purines) or with low barrier (pyrimidines), to a reactive nucleobase radical....
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Scattering From a Cylindrical Object of Arbitrary Cross Section With the Use of Field Matching Method
PublicationA simple and intuitive solution to scattering problems in shielded and open structures is presented. The main idea of the analysis is based on the direct field matching technique involving the usage of projection of the fields at the boundary on a fixed set of orthogonal basis functions. Different convex shapes and various obstacle materials are considered to verify the validity of the method in open and closed structures. The...
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Scattering by a set of pseudochiral cylinders
PublicationAnaliza rozpraszania fali elektomagnetycznej na układzie cylindrów wykonanych z materiału pseudochiralnego. Analiza obejmuje problemy zamknięte (złącza falowodowe) i otwarte (rozpraszanie w wolnej przestrzeni). Analiza bazuje na metodzie dopasowania rodzajów i zmodyfikowanej procedurze iteracyjnej rozpraszania fali e-m.
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O 1s excitation and ionization processes in the CO2 molecule studied via detection of low-energy fluorescence emission
PublicationOxygen 1s excitation and ionization processes in the CO2 molecule have been studied with dispersed and non-dispersed fluorescence spectroscopy as well as with the vacuum ultraviolet (VUV) photon-photoion coincidence technique. The intensity of the neutral O emission line at 845 nm shows particular sensitivity to core-to-Rydberg excitations and core-valence double excitations, while shape resonances are suppressed. In contrast,...
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Analytical calculations of scattering lengths for a class of long-range potentials of interest for atomic physics
PublicationWe derive two equivalent analytical expressions for an $l$th partial-wave scattering length $a_{l}$ for central potentials with long-range tails of the form % \begin{math} \displaystyle V(r)=-\frac{\hbar^{2}}{2m}\frac{Br^{n-4}}{(r^{n-2}+R^{n-2})^{2}} -\frac{\hbar^{2}}{2m}\frac{C}{r^{2}(r^{n-2}+R^{n-2})}, \end{math} % ($r\geqslant r_{s}$, $R>0$). % For $C=0$, this family of potentials reduces to the Lenz potentials discussed in...
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Experimental results of full scattering profile from finger tissue-like phantom
PublicationHuman tissue is one of the most complex optical media since it is turbid and nonhomogeneous. We suggest a new optical method for sensing physiological tissue state, based on the collection of the ejected light at all exit angles, to receive the full scattering profile. We built a unique set-up for noninvasive encircled measurement. We use a laser, a photodetector and finger tissues-mimicking phantoms presenting different optical...
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Electron interactions with Bis(pentamethylcyclopentadienyl) titanium(IV) dichloride and difluoride
PublicationWe present a combined experimental and theoretical study of the interaction of electrons with Bis(pentamethylcyclopentadienyl)titanium(IV) dichloride (Cp∗2TiCl2) and difluoride (Cp∗2TiF2). We report the experimental measurements of partial cross sections for the dissociative electron attachment (DEA) and the electron ionization (EI) mass spectra of isolated molecules. Estimates of the absolute cross sections are done on the basis...
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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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Measurements of Spectral Spatial Distribution of Scattering Materials for Rear Projection Screens used in Virtual Reality Systems
PublicationRapid development of computing and visualisation systems has resulted in an unprecedented capability to display, in real time, realistic computer-generated worlds. Advanced techniques, including three-dimensional (3D) projection, supplemented by multi-channel surround sound, create immersive environments whose applications range from entertainment to military to scientific. One of the most advanced virtual reality systems are CAVE-type...
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An Analysis of Scattering from Ferrite Post of Arbitrary Convex Cross Section with the Use of Field Matching Method
PublicationA problem of electromagnetic wave scattering from ferrite post is presented. The post is assumed to be located in closed areas as waveguide junction, or in open area illuminated by a plane wave. The object is of arbitrary convex cross section and the method of analysis is semi-analytical, based on the direct field matching technique.
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Novel analogues of bradykinin conformationally restricted in the C-terminal part of the molecule
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Double amino acid – A novel molecule enabling peptide interpenetrating structures
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An excess electron bound to urea. III. The urea dimer as an electron trap
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Electron-Induced Decomposition of 5-Bromo-4-thiouracil and 5-Bromo-4-thio-2′-deoxyuridine: The Effect of the Deoxyribose Moiety on Dissociative Electron Attachment
PublicationWhen modified uridine derivatives are incorporated into DNA, radical species may form that cause DNA damage. This category of molecules has been proposed as radiosensitizers and is currently being researched. Here, we study electron attachment to 5-bromo-4-thiouracil (BrSU), a uracil derivative, and 5-bromo-4-thio-20 -deoxyuridine (BrSdU), with an attached deoxyribose moiety via the N-glycosidic (N1-C) bond. Quadrupole mass spectrometry...
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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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Boron doped Nanocrystalline Diamond-Carbon Nanospike Hybrid Electron Emission Source
PublicationElectron emission signifies an important mechanism facilitating the enlargement of devices that have modernized large parts of science and technology. Today, the search for innovative electron emission devices for imaging, sensing, electronics, and high-energy physics continues. Integrating two materials with dissimilar electronic properties into a hybrid material is an extremely sought-after synergistic approach envisioning a...
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Comparison of PM10 concentration in Gdansk and London using electron microscopy
PublicationParticulate matter (PM) has been considered as one of the most dangerous elements of air pollution. Multiply analytical methods are employed to identify the composition of particles present in the air. The theoretical part of this work is a description of different research centres all over the world where particulate matter is being analyzed using various techniques. The purpose of this project is to analyze and compare particles...
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Designing acoustic scattering elements using machine learning methods
PublicationIn the process of the design and correction of room acoustic properties, it is often necessary to select the appropriate type of acoustic treatment devices and make decisions regarding their size, geometry, and location of the devices inside the room under the treatment process. The goal of this doctoral dissertation is to develop and validate a mathematical model that allows predicting the effects of the application of the scattering...
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Cross sections for ionization and ionic fragmentation of pyrimidine molecules by electron collisions
PublicationThe electron impact mass spectroscopy and the total ion collection measurements were used to investigate the ionization and ionic fragmentation of the pyrimidine, C4H4N2, molecules in the gasphase. The cation mass spectra were measured in the 10−85 amu range and the observed mass peaks assigned to corresponding ionic fragments. The most abundant cation in the mass spectra is the parent cation, C4H4N+2, at 80 amu. The appearance...
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Mixed, quantum-classical description of electron density transfer in the collision process
PublicationIn this work, we investigate an ion-atom model describing the time-dependent evolution of electron density during the collision. For a S3+- H system, numerical simulations are based on classical trajectory calculations, and the electron density behaviour is described with the time-dependent Schrödinger equation. We apply the finite difference method to obtain quantitative insights into the charge transfer dynamics, providing detailed...
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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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Greedy Multipoint Model-Order Reduction Technique for Fast Computation of Scattering Parameters of Electromagnetic Systems
PublicationThis paper attempts to develop a new automated multipoint model-order reduction (MOR) technique, based on matching moments of the system input–output function, which would be suited for fast and accurate computation of scattering parameters for electromagnetic (EM) systems over a wide frequency band. To this end, two questions are addressed. Firstly, the cost of the wideband reduced model generation is optimized by automating a...
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A Measurement System for Quasi-Spectral Determination of Absorption and Scattering Parameters of Veterinary Tissue Phantoms
PublicationThis paper describes the construction of a system for the quasi-spectral determination of absorption and scattering parameters of animal tissue phantoms. Several tissue phantoms, including one reference and two modified for examination, were prepared from polydimethylsiloxane (PDMS). The phantoms were measured using a system based on an integrating sphere and the light sources of wavelengths commonly used for the treatment of various...
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Iridium 5d -electron driven superconductivity in ThIr3
PublicationA polycrystalline sample of superconducting ThI r 3 was obtained by arc-melting Th and Ir metals. Powder x-ray diffraction revealed that the compound crystalizes in a rhombohedral crystal structure (R-3m, s.g. #166) with the lattice parameters: a = 5.3394 ( 1 ) Å and c = 26.4228 ( 8 ) Å . Normal and superconducting states were studied by magnetic susceptibility, electrical resistivity, and heat capacity measurements. The results...
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A method for testing the wide-sense stationary uncorrelated scattering assumption fulfillment for an underwater acoustic channel
PublicationWide-sense stationary and uncorrelated scattering (WSSUS) assumptions are often applied for the statistical description of wireless communication channels. However, in the case of underwater acoustic channels the WSSUS model is of limited value. The degree of similarity of in-phase and quadrature components of the channel impulse response, measured with the use of bandpass modulated signals, can be used as an indicator of WSSUS...
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Spontaneous electron emission vs dissociation in internally hot silver dimer anions
PublicationReferring 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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Low-energy positron scattering from DNA nucleobases: the effects from permanent dipoles
PublicationAb initio quantum calculations for low-energy positron scattering from gas-phase isolated molecular nucleobases which are part of the DNA structure are presented and discussed over the range of 1 eV to 25 eV. The calculations report the integral cross sections (ICSs) and the momentum-transfer cross sections (MTCSs) for Adenine, Guanine, Thymine and Cytosine. The calculations show very clearly the important role of the dominant...
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The Role of Electron Transfer in the Fragmentation of Phenyl and Cyclohexyl Boronic Acids
PublicationIn this study, novel measurements of negative ion formation in neutral potassium-neutral boronic acid collisions are reported in electron transfer experiments. The fragmentation pattern of phenylboronic acid is comprehensively investigated for a wide range of collision energies, i.e., from 10 to 1000 eV in the laboratory frame, allowing some of the most relevant dissociation channels to be probed. These studies were performed in...