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Search results for: ATOM WODOROPODOBNY
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30‐Day morbidity and mortality of bariatric metabolic surgery in adolescence during the COVID‐19 pandemic – The GENEVA study
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Kierunki rozwoju technik transmisji w wielousługowych optyczno-miedzianych sieciach dostępowych
PublicationReferat przedstawia kierunki zmian w sieciach dostępowych, wykorzystujących linie miedziane i światłowodowe, prowadzące do uzyskania sieci oferujących pełny zestaw usług szeroko- i wąskopasmowych (FSAN). Celem takiej sieci jest udostępnianie jej użytkownikom usług, konwencjonalnych i nowych, z właściwym dla sieci telekomunikacyjnej poziomem jakości i niezawodności. Zmiany w sieciach dostępowych polegają na rosnącym udziale transmisji...
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Fast surrogate-assisted simulation-driven design of compact microwave hybrid couplers
PublicationThis work presents a robust methodology for expedited simulation-driven design optimization of compact microwave hybrid couplers. The technique relies on problem decomposition, and a bot-tom–up design strategy, starting from the level of basic building blocks of the coupler, and finishing with a tuning procedure that exploits a fast surrogate model of the entire structure. The latter is constructed by cascading local response surface...
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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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Cobalt(II) tri-tert-butoxysialanethiolates.Synthesis, properties, crystal and molecular structures of [Co{SSi(OtBu)3}2(L)] and[Co{SSi(OtBu)3}2(L)2] type complexes with monodentate nitrogen ligands.
PublicationThe title heteroleptic neutral cobalt(II) tri-tert-butoxysilanethiolate complexes with monodentate nitrogen bases (L) as additional ligands have been prepared by the reactions of [Co{μ-SSi(OtBu)3}{SSi(OtBu)3}(NH3)]2 (1) with respective bases. For pyridine both types have been prepared...
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Reaktywność wybranych siarkowych i selenowych pochodnych kwasu fosforowego
PublicationKilka lat temu byliśmy w stanie zademonstrować, nowa reakcję redukcji wiązania N-O pod wpływem anionu kwasu tio oraz seleno fosforowego, biegnącą mechanizmem SET. W toku dalszych naszych prac ustaliliśmy, że kwas ditiofosforowy jest donorem zarówno protonu jak i atomu wodoru, natomiast anion kwasu ditiofosforowego jest doskonałym nukleofugiem oraz donorem pojedynczego elektronu. W kolejnym etapie badań stwierdziliśmy, że zarówno...
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Influence of hydrochloric acid concentration and type of nitrogen source on the electrochemical performance of TiO2/N-MoS2 for energy storage applications
PublicationIn this work, nitrogen-doped molybdenum sulfide was directly deposited on titanium dioxide nanotubes substrate (TiO2/N-MoS2) during hydrothermal synthesis. The study focuses on the influence of hydrochloric acid concentration used for the synthesis, with the results indicating its essential role in thioacetamide hydrolysis and thus in the effectiveness of the N-MoS2 deposition. The electrode material itself is characterized by...
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Copper and copper-manganese 1D coordination polymers: Synthesis optimization, crystal structure and preliminary studies as catalysts for Baylis–Hillman reactions
PublicationThis work reports the influence of experimental parameters (pH and counter-ion) in the synthesis of the 1D coordination polymer [Cu(IDA)(H2O)2]n (IDA = iminodiacetate), named here Cu-IDA. Copper-manganese bimetallic coordination polymers were also obtained by isomorphic replacement into Cu-IDA structure, with different molar ratio of Cu2+ and Mn2+ ions, denoted here as Cu/Mn-IDA (0.9/0.1; 0.7/0.3 and 0.5/0.5). New coordination...
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Theory and application of Near-infrared spectroscopy
PublicationIn recent years one can observe a significant increase in the requirements on quality control in all industrial sectors. The growing number of involved analyses makes the traditional, time consuming, requiring use of large quantities of reagents, thus expansive methods inconvenient especially for industrial applications. Fortunately, there is a very fast, cheap and not invasive analytical method that is increasingly used in qualitative...
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Performance analysis of standard and modified EY-NPMA channel access algo-rithms
PublicationPodczas minionego 10-ciolecia notuje się szybki rozwój lokalnych sieci bezprzewodowych (WLANy). Proponowane rozwiązania dotyczą zarówno sieci opartych o przesył komórek (zgodnych z ATM), jak i sieci pakietowych (zgodnych z E-thernetem). Po rozważeniu drugiego z wymienionych typów sieci, wydaje się dzisiaj, iż pakietowe WLANy będą oparte głównie na dwóch standardach, mianowicie: IEEE 802.11 [6]) - wykorzystującym protokół dostępu...
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Flow Process Models for Pipeline Diagnosis
PublicationThis chapter examines the problem of modeling and parameterization of the transmission pipeline flow process. First, the base model for discrete time is presented, which is a reference for other developed models. Then, the diagonal approximation (AMDA) method is proposed, in which the tridiagonal sub-matrices of the recombination matrix are approximated by their diagonal counterparts, which allows for a simple determination of...
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Chalcogen bonding interactions in a series of aromatic selenocyanates
PublicationSelenium atoms in aromatic selenocyanates are characterized by the occurrence of two σ-holes, a stronger one in the prolongation of the NC–Se bond and a weaker one in the prolongation of the Ar–Se bond. The crystal structures of several bis(selenocyanato) derivatives, prepared by a method originally developed for ortho bis-substituted derivatives, illustrate very well this difference, with a short NC–Se⋯NC ChB interaction organizing...
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Novel tetrahedral cobalt(II) silanethiolates: structures and magnetism
PublicationThree heteroleptic complexes of Co(II) tri-tert-butoxysilanethiolates have been synthesized with piperidine [Co{SSi(OtBu)3}2(ppd)2] 1, piperazine [Co{SSi(OtBu)3}2(NH3)]2(μ-ppz)·2CH3CN 2, and N-ethylimidazole [Co{SSi(OtBu)3}2(etim)2] 3. The complexes have been characterized by a single-crystal X-ray, revealing their tetrahedral geometry on Co(II) coordinated by two nitrogen and two sulfur atoms. Complexes 1 and 3 are mononuclear,...
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Physical crosslinking of hyaluronic acid in the presence of phospholipids in an aqueous nano-environment
PublicationHyaluronic acid and phospholipids are two components in the synovial joint cavity that contribute to joint lubrication synergistically. Molecular dynamics simulations were performed and hydrogen bonds in hyaluronic acid were analyzed to identify specific sites that are responsible for its physical cross-linking. Two molecular masses of hyaluronic acid, 10 kDa and 160 kDa, were considered. We use molecular dynamics simulations and...
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Conformation Properties, Chiroptical Spectra, and Molecular Self-Assembly of 2,3-Piperazinodiones and Their Dithiono Analogues
PublicationRodzina chiralnych cyklicznych oksamidów została otrzymana przez kondensację optycznie czynnych 1,2-diamin ze szczawianem dietylu. Tionowanie produktów odczynnikiem Lawessona doprowadziło do chiralnych 2,3-dipiperazynodionów. Geometrie cząsteczkowe badano z użyciem obliczeń kwantowo-mechanicznych DFT i porównano z wynikami analizy krystalograficznej. Sześcioczłonowy pierścień heterocykliczny przyjmuje konformację półkrzesłową,...
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Optimization of boron-doping process of titania nanotubes via electrochemical method toward enhanced photoactivity
PublicationIn this work, we were focused on the development of the electrochemical approach resulting in a stable boron doping of titania nanotubes. The doping procedure concerns anodic polarization of as-anodized titania in a H3BO3 solution acting as n boron precursor. The series of attempts were taken in order to elaborate the most beneficial doping conditions. The parameters of electrochemical doping allowing to obtain boron-doped titania...
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Superconductivity in LiGa2Ir Heusler type compound with VEC = 16
PublicationPolycrystalline LiGa2Ir has been prepared by a solid state reaction method. A Rietveld refnement of powder x-ray difraction data confrms a previously reported Heusler-type crystal structure (space group Fm-3m, No. 225) with lattice parameter a= 6.0322(1) Å. The normal and superconducting state properties were studied by magnetic susceptibility, heat capacity, and electrical resistivity techniques. A bulk superconductivity with...
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Magdalena Brzozowska-Woś dr hab. inż.
PeopleMagdalena Brzozowska-Woś is a graduate of the Faculty of Management and Economics of the Gdańsk University of Technology (specialization: management systems). She is also a graduate of Postgraduate Studies in Advertising (Faculty of Management and Economics, GUT) and Postgraduate Studies in Public Relations (SWPS University of Humanities and Social Sciences). In the years 2000-2003, she cooperated with Panorama Internet sp. z o....
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Cancer stem cells and escape from drug-induced premature senescence in human lung tumor cells: implications for drug resistance and in vitro drug screening models
PublicationBadania z użyciem modelu komórek nowotworu płuc A549 wykazały, że komórki te po traktowaniu lekami uszkadzającymi DNA zatrzymują proliferację i wchodzą w stan starzenia komórkowego. Jednak post-inkubacja tych komórek prowadzi do powrotu do stanu proliferacji małej frakcji komórek. Wykazaliśy, że frakcja ta związana jest z obecnością komórek pierwotnych nowotworu w populacji komórek A549. Powrót do stanu proliferacji komóek A549...
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Evaluation of the potential of Microwave Plasma–Atomic Emission Spectrometry for trace elements leaching assessment from the concrete matrix with sewage sludge ash additives
PublicationThe management of ash generated during the thermal utilization of sewage sludge is a significant environmental problem requiring an effective technological solution. One alternative way to dispose of sewage sludge is to bind it in concrete as a substitute for part of the aggregate. The properties of the C-S-H phase enable effective immobilization of harmful substances that sewage sludge contains. The amount of individual compounds...
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Relatively high-Seebeck thermoelectric cells containing ionic liquids supplemented by cobalt redox couple
PublicationMeanwhile no general and reliable equation determining the Seebeck coefficient (S e ) and involving electro-chemical reaction effects was derived for solutions. We reported the database of 15,000 ionic liquids supplemented by three different redox couple systems: 0.01 mol/l Co 3+/2+ (bpy) 3 , 0.01 mol/l I 3-/3I- and 0.2 mol/l 3- /3I- , and the corresponding estimated Seebeck coefficients. We also reported methods for estimating...
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Structural analysis and physico-chemical characterization of mononuclear manganese(II) and polynuclear copper(II) complexes with pyridine-based alcohol
PublicationTwo novel manganese(II) and copper(II) complexes, mononuclear [Mn(H2O)2(2-(CH2)2OHpy)2](NO3)2 (1) and polynuclear [Cu(SO4)(2-(CH2)2OHpy)2]n (2), based on 2-(hydroxyethyl)pyridine (2-(CH2)2OHpy) were synthesised and fully characterised using X-ray structure analysis as well as spectroscopic, magnetic and thermal methods. Both central metal ions Mn(1) and Cu(1) are coordinated by two N,O-donor 2-(CH2)2OHpy ligands and possess an...
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Local impedance imaging of boron-doped polycrystalline diamond thin films
PublicationLocal impedance imaging (LII) was used to visualise surficial deviations of AC impedances in polycrystalline boron-doped diamond (BDD). The BDD thin film electrodes were deposited onto the highly doped silicon substrates via microwave plasma-enhanced CVD. The studied boron dopant concentrations, controlled by the [B]/[C] ratio in plasma, ranged from 1 × 1016 to 2 × 1021 atoms cm−3. The BDD films displayed microcrystalline structure,...
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Evolution of the nanostructure of Pt and Pt–Co polymer electrolyte membrane fuel cell electrocatalysts at successive degradation stages probed by X-ray photoemission
PublicationWe present a set of XPS (X-ray photoemission spectroscopy) measurements and detailed data-analysis of electrodes for polymer electrolyte membrane fuel cell (PEMFC) based on carbon supported catalysts (Pt and Pt–Co) subjected to a step-like potential cycling (accelerated degradation test). The results of the measurements complete and corroborate parallel TEM (transmission electron microscopy), XRD (X-ray diffraction) and XAS (X-ray...
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Reactions of Lithiated Diphosphanes R2P−P(SiMe3)Li (R = tBu and iPr) with [MeNacnacTiCl2·THF] and [MeNacnacTiCl3]. Formation and Structure of TitaniumIII and TitaniumIV β‑Diketiminato Complexes Bearing the Side-on Phosphanylphosphido and Phosphanylphosphinidene Functionalities
Publicationβ-Diketiminate complexes of TiIII-containing phosphanylphosphido ligands [MeNacnacTi(Cl){η2-P(SiMe3)- PR2}] (MeNacnac− = [Ar]NC(Me)CHC(Me)N[Ar]; Ar = 2,6- iPr2C6H3) were prepared by reactions of [MeNacnacTiCl2· THF] with lithium derivatives of diphosphanes R2P−P(SiMe3) Li (R = tBu, iPr) in toluene solutions. Surprisingly, reactions of [MeNacnacTiCl2·THF] with R2P−P(SiMe3)Li in THF solutions led to TiIV complexes containing phosphanylphosphinidene ligands...
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Modulation of cellular response to anticancer treatment by caffeine:inhibition of cell cycle checkpoints, DNA repair and more
PublicationKofeina i inne metyloksantyny wywołują bardzo różne efekty fizjologiczne w organizmie człowieka. W pracy przedstawiamy, które z tych efektów mogą wpływać na skuteczność terapii przeciwnowotworowych. Kofeina może bezpośrednio wpływać na transport oraz aktywację metaboliczną cząsteczek leków do komórki, poprzez tworzenie kompleksów z lekami zawierającymi układy poliaromatyczne. Kofeina hamuje aktywność kinaz ATM/ATR co prowadzi do...
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Agri-food waste biosorbents for volatile organic compounds removal from air and industrial gases – A review
PublicationApproximately 1.3 billion metric tons of agricultural and food waste is produced annually, highlighting the need for appropriate processing and management strategies. This paper provides an exhaustive overview of the utilization of agri-food waste as a biosorbents for the elimination of volatile organic compounds (VOCs) from gaseous streams. The review paper underscores the critical role of waste management in the context of a...
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Cadmium complex possessing simultaneously silanethiolato- and dithiocarbamato-ligands. A novel single-source precursor of cadmium sulfide
PublicationThermal decomposition of suitable coordination compounds may be used as efficient route for fabrication of semiconducting layers. A new potential CdS precursor—a cadmium complex with all-sulfur Cd-coordination sphere [Cd{l-SSi(OBut)3}(S2CNC4H8)]2 (1) —has been prepared and its properties are investigated. The complex was obtained in the reaction between dimeric bis(tri-tert-butoxysilanethiolato) cadmium(II) [Cd{SSi(OBut)3}2]2 and...
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Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
PublicationThe use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The...
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Dependence between Ionic Liquid Structure and Mechanism of Visible-Light-Induced Activity of TiO2 Obtained by Ionic-Liquid-Assisted Solvothermal Synthesis
PublicationBecause of the tremendous structural diversityof ionic liquids (ILs), simple transfer of observations performed for one IL used for IL-TiO2 preparation on different samples is not possible. Therefore, four ionic liquids, all containing distinct nitrogen-bearing organic cations (pyridinium, pyrrolidinium, ammonium, imidazolium), were used for the first time for the preparation of IL-TiO2 composites. The role of the individual IL...
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Eu2Mg3Bi4: Competing Magnetic Orders on a Buckled Honeycomb Lattice
PublicationThe honeycomb lattice and its derived variants provide information on modeling and designing quantum magnets. A novel magnetic material, Eu2Mg3Bi4, which stabilizes in a previously unknown buckled honeycomb lattice, was discovered by high-pressure and high-temperature methods. We report here on the synthesis exploration of pure single crystals, structural determination of the buckled honeycomb lattice of europium moments, and experimental observation...
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Electrochemistry from first-principles in the grand canonical ensemble
PublicationProgress in electrochemical technologies, such as automotive batteries, supercapacitors, and fuel cells, depends greatly on developing improved charged interfaces between electrodes and electrolytes. The rational development of such interfaces can benefit from the atomistic understanding of the materials involved by first-principles quantum mechanical simulations with Density Functional Theory (DFT). However, such simulations are...
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Medium-sized cyclic bis(anisylphosphonothioyl)- disulfanes and their corresponding cyclic sulfane-structures and most characteristic reactions
PublicationCyclic 8-, 9-, 10-, and 12-membered bis(anisylphosphonothioyl)disulfanes were synthesized. Next, structurally related 7 to 9-membered cis and trans sulfanes were isolated as a result of sulfur atom extrusion from the parent cyclic disulfanes. The results of the desulfurization of the disulfanes were compared to the results obtained for desulfurization of the respective bis(anisylphosphodithioates). Cyclic disulfanes predominantly...
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Effect of Some Sulphur Additives on The Degradation of 9Cr-1Mo Steel After Its 10 Years Service in The CCR Platforming Unit
PublicationThe work shows the results of the tests of 9Cr-1Mo steel, which was for 10 years operated in the CCR platforming unit in Group Lotos SA in Gdańsk, and then in the laboratory was sulphidised during 166 h at a temperature of 600 °C. Sulphidation was performed in a mixture of H2-H2S gases at the vapour pressure of sulphur 4.1·10-14 atm, so the order of magnitude of vapour pressure was less than that of the dissociation pressure of...
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Elastic cross-section calculations for electron collisions with XY4 (X=Si,Ge; Y=H, F, Cl, Br, I) molecules
PublicationObliczano elastyczne przekroje czynne dla tetraedrycznych związków krzemu i germanu. Otrzymane wyniki porównano z innymi dostępnymi wynikami obliczeń oraz z danymi doświadczalnymi; dla energii powyżej 100 eV uzyskano zadowalającą zgodność.
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Correlation–polarization effects in electron/positron scattering from acetylene: A comparison of computational models
PublicationDifferent computational methods are employed to evaluate elastic (rotationally summed) integral and differential cross sections for low energy (below about 10 eV) positron scattering off gas-phase C2H2 molecules. The computations are carried out at the static and static-plus-polarization levels for describing the interaction forces and the correlation–polarization contributions are found to be an essential component for the correct...
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Individual contributions of M X-ray line from Cu- and Co-like tungsten ions and L X-ray line from Ne-like molybdenum ions – Benchmarks for new approach to determine the high-temperature tokamak plasma parameters
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Energy shift of the Lβ2 line as an ionization diagnostic for the dense plasma in the PFRP
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Modeling of soft N, M and L X-ray lines from tungsten relevant to plasma parameters in the WEST tokamak
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Dissolution of Nb-doped hydroxyapatite prepared via low-temperature mechanochemical method: Spectroscopy studies
PublicationCalcium phosphate glass ceramics with nominal hydroxyapatite stoichiometry doped with niobium were synthesized using simple as well as low-temperature mechanochemical method and then in the form of compressed pellet were submitted to the static dissolution process in distilled water for one month. The results of structural analysis, performed mainly on the base of spectroscopic methods such as: infrared absorption spectroscopy,...
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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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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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The electronic excited states of dichloromethane in the 5.8-10.8 eV energy range investigated by experimental and theoretical methods
PublicationWe 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...
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Determination of polybrominated diphenyl ethers in house dust using standard addition method and gas chromatography with electron capture and mass spectrometric detection
PublicationMonitoring of the environmental fate of polybrominated diphenyl ethers (PBDEs) involves determination of their concentration in air, airborne particles and settled dust. This requires the implementation of appropriate analytical tools like measuring instruments, reference materials and analytical procedures. In this study an analytical procedure was developed for determining PBDEs in samples with a complex matrix composition. The...
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Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics
PublicationStatistical block copolymers, composed of donor (D) and acceptor (A) blocks, are a novel type of material for organic photovoltaics (OPVs) devices. In particular a new series of polymers based on PBTZT-stat-BDTT-8, recently developed by Merck, offers high solubility in different solvents, and a high power conversion efficiency (PCE) in different device architectures. Although it is known that the electronic properties of these...
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Tailoring the optical parameters of optical fiber interferometer with dedicated boron-doped nanocrystalline diamond thin film
PublicationOptical fiber interferometer using nanocrystalline boron-doped diamond film was investigated. The diamond films were deposited on glass plates using a Microwave Plasma-Enhanced Chemical Vapour Deposition (μPE CVD) sys-tem. The growth time was 3h, with boron doping level of 10 000 ppm producing films (B-NCD-10) of thickness ~ 200 nm. The presence of boron atoms in the diamond film is evident in Raman spectrum as peaks at 1212 cm-1...
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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublicationWe present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been imple- mented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ...
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Degradation of a nano-cutting tool: an MD simulation
PublicationW pracy przedstawiono wyniki symulacji wielokrotnego oddziaływania realistycznie ukształtowanego ostrza tnącego z modelowym, nieskończenie twardym ziarnem, przy zastosowaniu metody dynamiki molekularnej. Ostrze składało się z kilkuset tysięcy atomów metalu fcc, traktowanego za pomocą potencjału Suttona-Chena, przesuwane było ze stałą prędkością 20 m/s. Obserwowane deformacje plastyczne pojawiające się na skutek kontaktu ostrza...
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Synthesis and Spectroscopic Characterization of Selected Phenothiazines and Phenazines Rationalized Based on DFT Calculation
PublicationTwo unique structures were isolated from the phosphorylation reaction of 10H-phenothiazine.The 5,5-dimethyl-2-(10H-phenothiazin-10-yl)-1,3,2-dioxaphosphinane 2-oxide (2a) illustrates theproduct of N-phosphorylation of phenothiazine. Moreover, a potential product of 2a instability,a thiophosphoric acid 2b, was successfully isolated and structurally characterized. Molecule 2a,similarly to sulfoxide derivative...
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Unusual dynamic properties of water near the ice-binding plane of hyperactive antifreeze protein
PublicationThe dynamical properties of solvation water of hyperactive antifreeze protein from Choristoneura fumiferana (CfAFP) are analyzed and discussed in context of its antifreeze activity. The protein comprises of three well-defined planes and one of them binds to the surface of ice. The dynamical properties of solvation water around each of these planes were analyzed separately; the results are compared with the dynamical properties...