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Cross sections for electron scattering from sulfuryl chloride fluoride (SO2ClF) molecules
PublicationArtykuł prezentuje zmierzone całkowite przekroje czynne oraz obliczone sprężyste i jonizacyjne przekroje czynne na rozpraszanie elektronów na drobinach SO2ClF dla niskich i średnich energii zderzenia. Wyniki porównano z dostępnymi przekrojami czynnymi dla drobin zawierających siarkę jako atom centralny.
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Influence of diffusion on nonradiative energy transfer between FMN molecules in aqueous solution
PublicationZmierzono zależności wydajności kwantowej roztworów wodnych FMN w zakresie koncentracji od 6,31x10^-5 do 1,8x10^-2 M w temperaturach 298,2 i 323,9 K. Otrzymane wyniki porównano z analogicznymi, uzyskanymi teoretycznie na podstawie modelu nie biorącego i biorącego pod uwagę dyfuzję molekuł fluoroforu. Porównanie wykazuje, że dla badanych roztworów dyfuzja nie może być pominięta, oraz, że dla uzyskania zgodności otrzymanych wyników...
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Cross sections for electron collision with pyridine [C5H5N] molecule
PublicationThe absolute grand -total cross section (TCS) for electron scattering from pyridine, C5H5N, molecules has been measured at impact energies from 0.6 to 300 eV in the linear electron-transmission experiment. The obtained TCS energy dependence appears to be typical for targets of high electric-dipole moment; the cross section generally decreases with rising energy, except for the 3–20 eV range, where a broad enhancement peaked near...
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Polarisation effects in low-energy positron–molecule scattering
PublicationThe UK molecular R-matrix method has been adapted to treat positron collisions from polyatomic targets. A simple empirical enhancement factor which corrects for the underestimation of electron–positron polarisation and correlation effects in the calculations performed with the static-plus-polarization model at low scattering energies is presented. Application of this model to positron scattering from carbon dioxide at energies...
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Theoretical study of highly-excited states of KRb molecule
PublicationSemi-empirical adiabatic potential energy curves of highly excited states of the KRb molecule are calculated as a function of the internuclear distance R over a wide range from 3 to 150 a0. The diatomic molecule is treated as an effective two-electron system by using the large core pseudopotentials and core polarization potentials. All calculations are performed by using the nonrelativistic CASSCF/MRCI method with accurate basis...
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Dehydrogenation in electron-induced dissociative ionization of pyridine molecule
PublicationThe electron-impact dissociative ionization of pyridine has been investigated using mass spectrometry. Thirty-two well-resolved mass peaks have been identified in the cation mass spectra and assigned to the most likely ionic molecular fragments. The new sixteen ionic fragments' appearance energies have been determined, and sixteen others remeasured. The total cross-section for electron-impact ionization of pyridine has been measured...
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Exploration and Research for Atomic Minerals
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Nuclear Physics and Atomic Energy
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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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41st European Group for Atomic Systems Conference Book of Abstracts
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Building federation of digital libraries basing on concept of atomic services
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Jan Franz dr hab.
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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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Prevalence and distribution of left ventricular diastolic dysfunction in treated patients with long-lasting hypertension
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Heritability and other determinants of left ventricular diastolic function in the family-based population study
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Adsorption onto zeolites: molecular perspective
Publication2D minerals are among key elements of advanced systems, but the need for understanding their interactions/reactions with materials and systems in which they are involved necessitates tracking their molecular and atomic monitoring. Zeolitic structures are microporous materials formed in the nature through volcanic activities or synthesis. Because of their outstanding physicochemical properties like cation exchange capacity and excellent...
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ELECTRON ATTACHMENT TO HETEROGENEOUS MOLECULAR CLUSTERS
PublicationHeterogeneous clusters are unique model species enabling studies of bulk and surface processes by vacuum restricted methods. This is of particular importance for the reactions of low-energy electrons which have extremely short penetration depth in bulk environments. This contribution overviews our recent experiments with low-energy electrons and clusters prepared by different techniques. First, the deposition of molecules on argon...
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Cellular and molecular basis of thyroid autoimmunity
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Molecular Origin of Anticooperativity in Hydrophobic Association
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Molecular Dynamics Studies on Amyloidogenic Proteins
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Molecular Modeling of Meta II Rhodopsin
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Moleculars Materials in Optoelectronics and Photovoltaic Devices
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Probing Radiation Damage at the Molecular Level
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Generating molecular entities as structured data
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The molecular entities in linked data dataset
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Molecular Analysis of Retrogradation of Corn Starches
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Molecular Dynamics Studies on Amyloidogenic Proteins
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An ancestral molecular response to nanomaterial particulates
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Antimicrobial molecular nanocarrier–drug conjugates
PublicationMany antimicrobial drugs are poorly active against pathogenic microbes causing intracellular infections, such as Mycobacterium tuberculosis or Plasmodium falciparum. On the other hand, several known antimicrobial agents are not effective enough because of their limited cellular penetration. A common feature of both challenges is the inability of an active agent to cross the biological membrane(s). One of the possible approaches...
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Molecular structure and electrochemical properties of alkyldithiocarbamates.
PublicationZastosowano klasyczne metody elektroanalityczne do badania właściwości redoks ditiokarbaminianów litu w środowisku dimetylosulfotlenku. Użyto elektrody z platyny i węgla szklistego. Badane związki zsyntezowano z N,N'-dimetyloetylenodiaminy, do której podstawiono jedną lub dwie grupy ditiokarbonylowe na drodze reakcji z CS2 w środowisku alkalicznym. Stwierdzono, że elektrochemiczne utlenianie ditiokarbaminianów przebiega z udziałem...
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Molecular modelling of a psychrophilic β-galactosidase
PublicationAntarktyczny szczep, gram-ujemnych bakterii, wyizolowanych z przewodu pokarmowego kryla z gatunku Thyssanoessa macrura, sklasyfikowany na podstawie analizy sekwencji nukleotydowej geny 16S rDNA jako Pseudoalteromonas sp. 22b jest producentem wewnątrzkomórkowej zimnolubnej beta-galaktozydazy. Ponieważ enzym ten wykazuje wysoką aktywność katalityczną w zakresie temperatur od 0 do 30 stC, stanowi on atrakcyjny biokatalizator, użyteczny...
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Diatoms Biomass as a Joint Source of Biosilica and Carbon for Lithium-Ion Battery Anodes
PublicationThe biomass of one type cultivated diatoms (Pseudostaurosira trainorii), being a source of 3D-stuctured biosilica and organic matter—the source of carbon, was thermally processed to become an electroactive material in a potential range adequate to become an anode in lithium ion batteries. Carbonized material was characterized by means of selected solid-state physics techniques (XRD, Raman, TGA). It was shown that the pyrolysis...
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Biosilica from sea water diatoms algae—electrochemical impedance spectroscopy study
PublicationHere, we report on an electrochemical impedance study of silica of organic origin as an active electrode material. The electrode material obtained from carbonized marine biomass containing nanoporous diatoms has been characterised by means of XRD, IR, SEM and EIS. Dif- ferent kinds of crystallographic phases of silica as a result of thermal treatment have been found. The electrode is electrochemically stable during subsequent cyclic...
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Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding
PublicationIn this study, we have designed and explored a new series of non-fullerene acceptors for possible applications in organic solar cells. We have designed four molecules named as APH1 to APH4 after end-capped modification of recently synthesized Y6-Se-4Cl molecule. Density functional theory and time dependent-density functional theory have been employed for computing geometric and photovoltaic parameters of the designed molecules....
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Effect of urea and glycine betaine on the hydration sphere of model molecules for the surface features of proteins
PublicationWater properties may significantly affect protein stability. Osmolytes are compounds that intrinsically affect water in many different ways and thus can influence proteins with this type of indirect mechanism. In this study, we characterize water properties in ternary solutions: model–water–osmolyte, with two model molecules: N-methylacetamide (NMA) and dimethyl sulfoxide (DMSO) and two osmolytes: glycine betaine (TMG)and urea....
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Electron-impact ionization cross section calculations for 5-chloropyridine and 5-bromopyridine molecules
PublicationThe total cross sections for the single electron-impact ionization of 5-chloropyridine (5-C5H4ClN) and 5-bromopyridine (5-C5H4BrN) molecules have been calculated using binary-encounter-Bethe method for electron energies ranging from the ionization threshold up to 5 keV.
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The hydration of selected biologically relevant molecules – the temperature effect on apparent molar volume and compression
PublicationThe densities and sound velocities at T = (288.15, 293.15, 298.15, 303.15 and 308.15) K were measured for aqueous solutions of glycine, trimethylamine-N-oxide, taurine and N-methylacetamide. From these data, the apparent molar volumes, V the apparent molar isentropic compressions, KS,, and the Passynski hydration numbers of solutes were determined. The concentration dependencies of the calculated quantities, their limiting values...
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Electron scattering by planar boron-containing molecules BX3(X=F, Cl, CD3)
PublicationPraca prezentuje absolutny całkowity przekrój na rozpraszanie elektronów dla drobiny B(CD3)3 w zakresie niskich i średnich energii, otrzymany liniową metodą transmisyjną. Porównanie wyników dla innych płaskich drobin zawierających bor jako atom centralny - BX3(X=F, Cl) ukazuje rolę atomów zewnętrznych w procesie rozpraszania.
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PELP1 and SRC kinase as important molecules in the estrogen-mediated pathway in human testis and epididymis
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Diffusive properties of solvent molecules in the neighborhood of a polymer chain as seen by Monte-Carlo simulations
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Sample Concentration of Charged Small Molecules and Peptides in Capillary Electrophoresis by Micelle to Cyclodextrin Stacking
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UV-visible emision as a probe of core excitations applied to the furan carbon dioxide molecules
PublicationWykonano badania wzbudzenia wewnątrz powłokowego drobin furanu i dwutlenku węgla korzystając ze spektroskopii fluorescencyjnej w zakresie widzialnym i UV. Przeprowadzono pomiary emisji linii Hα i Hβ w pobliżu progu wzbudzenia O 1s i C 1s drobin furanu i dwutlenku węgla
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Luminescent collisions of He+ and He++ ions with H2 molecules at energies below 2 keV
PublicationSpectroscopic studies of collisions between He+ and He++ ions with H2 gas target have been performed in the 200–600nm wavelength range. Atomic lines of hydrogen Balmer series and several helium lines were identified and their excitation functions between 50 eV and 1keV (2keV for He++) were determined.
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Electron scattering cross sections for 1-pentene, H2C=CH-(CH2)2CH3, molecules
PublicationCross sections, both experimental and theoretical, are reported for electron scattering from 1-pentene (C5H10) molecules. Absolute grand-total cross sections (TCSs) were measured at electron impact energies ranging from 1 to 300 eV, using a linear electron-transmission technique. The dominant behaviour of the experimental TCS energy function is a distinct asymmetric enhancement with the maximum located around 6.5 eV. Discernible...
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Electron scattering from 2-methyl–1,3-butadiene,C5H8, molecules: Role of methylation
PublicationWe report cross-section results from experimental and theoretical investigations into electron collisions with the 2-methyl–1,3-butadiene [C5H8] molecule. The current results are compared with our previous results for the 1,3-butadiene [C4H6] molecule, a structural homologue of 2-methyl–1,3-butadiene, to investigate how the methylation (the substitution of hydrogen atom by a methyl group) affects the shape and/or magnitude of the...
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Organic electroluminescent devices containing phosphorescent molecules in molecularly doped hole transporting layer.
PublicationW pracy opisano mechanizm świecenia diody dwuwarstwowej diody elektroluminescencyjnej (EL) o zewnętrznej kwantowej wydajności świecenia osiągającej 9% fot./elektron. Warstwę transportującą elektrony tworzyła pochodna osadiazolu (PBD) otrzymana metodąnaparowania próżniowego. Warstwę transportującą dziury uzyskano przez wylanie roztworu poliwęglanu(PC), dendrymeru aminowego m-MTDATAoraz fosforyzującego kompleksu irydu Ir(ppy)3 i...
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Triplet energy exchange between fluorescent and phosphorescent organic molecules in a solid state matrix.
PublicationW pracy przedstawiono model wymiany energii trypletów na podstawie mechanizmu Dextera i zweryfikowano go w układzie dwuamina TPD : organiczny komleks Ir(ppy)3: matryca poliwęglanowa, mierząc czasy życia emisji Ir(ppy)3 przy różnych koncentracjach molekuł TPD.
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Determination of energy-transfer distributions in ionizing ion-molecule collisions
PublicationThe main objective of this study is to determine the energy transfer occuring in ion-molecule collisions. In order to solve this problem, we followed two approaches; the first one by validating a purely experimental method and the second one by testing a new theoretical model M3C (Microcanonical Metropolis Monte Carlo).
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Symmetry-controlled negative differential resistance effect in a triangular molecule
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Theoretical studies of fragmentation processes of neutral and ionized furan molecule
PublicationThis PhD thesis focuses on the fragmentation mechanism of the furan molecule in the gas phase. The approach taken in this work comprised of three theoretical methodologies considering the dynamical, energetical and entropic aspects of the studied process. First, molecular dynamics simulations were performed. Next, the potential energy surfaces were explored at the DFT/B3LYP level of theory. Finally, a new statistical Microcanonical...