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Search results for: DFT%2BU
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Molecular Design Using Selected Concentration Effects in Optically Activated Fluorescent Matrices
PublicationMolecular physics plays a pivotal role in various fields, including medicine, pharmaceuticals, and broader industrial applications. This study aims to enhance the methods for producing specific optically active materials with distinct spectroscopic properties at the molecular level, which are crucial for these sectors, while prioritizing human safety in both production and application. Forensic science, a significant socio-economic...
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Mapping negative unintended consequences of disruptive technologies use in smart cities
PublicationSmart cities governance (SCG) consists of both to foster technology-enabled innovation, and to utilize disruptive technologies (DT) outcomes and impacts to increase public value of urban services. Despite widespread discussion of DT benefits, scientific literature identifies multiple determinants of unintended negative consequences (UC) of DT deployment in smart city initiatives. By considering UC as the negative aspects resulting...
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Strength analysis of container ship subjected to torsional loading
PublicationThe objective of this work is to investigate the torsional response of a container ship, with particular consideration of the warping effect. Two different models are investigated. In the first case, the full length model of a ship is analyzed and a distributed load is applied with the use of a novel approach. The model is supported in the torsional centre of the cross-section, which is derived analytically. In the second case,...
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Algorytm dyskretnej transformacji falkowej zoptymalizowany dla implementacji w mikrokontrolerze
PublicationNajczęściej stosowane algorytmy dyskretnej transformacji falkowej (DWT) wymagają sporych mocy obliczeniowych i dużych ilości pamięci danych, same obliczenia natomiast wykonywane są na liczbach rzeczywistych. Nie można ich zatem bezpośrednio zastosować w mikrontrolerach. Praca przedstawia propozycję optymalizacji algorytmu dyskretnej transformacji falkowej pod kątem implementacji w mikrontrolerze 8-bitowym. Dokonano przyspieszenia...
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Hydraulika i Pneumatyka
e-Learning CoursesNa wykładzie omawiane są podstawy teoretyczne napędu hydraulicznego i pneumatycznego, proste układy spotykane w praktyce oraz elementy wchodzące w skład tych układów. Przedstawione są także przykłady zastosowań obu rodzajów napędu w budowie maszyn oraz ich wady i zalety w porównaniu z innymi rodzajami napędu.
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Electronic structure of TbBa2Cu3O7
PublicationW pracy wykonano obliczenia kwantowomechaniczne struktury elektronowej hipotetycznego materiału TbBa2Cu3O7 (Dy123) metodą FP-LAPW (full potential - linearized augmented plane wave) w ramach formalizmu DFT (density functional theory) stosując przybliżenie GGA (generalized gradient approximation). Ze względu na silne oddziaływania korelacyjne elektronów 4f w atomie Tb zastosowano dodatkowo poprawkę kulombowską U w ramach modelu...
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Hydration of simple amides. FTIR spectra of HDO and theoretical studies
PublicationZastosowano metodę ważonych widm różnicowych do opisu hydratacji amidów w roztworach wodnych: formamidu, N-metyloformamidu, N,N-dimetyloformaidu, acetamidu, N-metyloacetamidu, N,N-dimetyloacetamidu. Narzędziem wspomagającym interpretację wyników eksperymentalnych są struktury agregatów solwatacyjnych wokół cząsteczki substancji rozpuszczonej uzyskane na podstawie obliczeń teoretycznych metodą ab initio z korelacją elektronową...
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Comparison of effectiveness of musical sound separation algorithms employing neural networks.
PublicationNiniejszy referat przedstawia kilka algorytmów służących do separacji dźwięków instrumentów muzycznych. Zaproponowane podejście do dekompozycji miksów dźwiękowych opiera się na założeniu, że wysokość dźwięków w miksie jest znana, tzn. wejściem dla algorytmów jest przebieg zmian wysokości dźwięków składowych miksu. Proces estymacji fazy i amplitudy składowych harmonicznych wykorzystuje dopasowywanie zespolonych przebiegów harmonicznych...
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Tuning the work function of graphite nanoparticles via edge termination
PublicationGraphite nanoparticles are important in energy materials applications such as lithium-ion batteries (LIBs), supercapacitors and as catalyst supports. Tuning the work function of the nanoparticles allows local control of lithiation behaviour in LIBs, and the potential of zero charge of electrocatalysts and supercapacitors. Using large scale density functional theory (DFT) calculations, we find that the surface termination of multilayer...
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Mechanochemically synthesized Mn3O4@β-cyclodextrin mediates efficient electron transfer process for peroxymonosulfate activation
PublicationThe rational surface engineering of heterogeneous catalysts is of great significance in advanced oxidation processes (AOPs) for eliminating refractory contaminants but remains challenging. In this study, β-cyclodextrin modified Mn3O4 (Mn3O4@β-CD) was prepared through a mechanochemical approach for peroxymonosulfate (PMS) activation, which achieved efficient bisphenol A (BPA) removal via electron transfer process (ETP). The reactive...
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Mechanism of Li nucleation at graphite anodes and mitigation strategies
PublicationLithium metal plating is a critical safety issue in Li-ion cells with graphite anodes, and contributes significantly to ageing, drastically limiting the lifetime and inducing capacity loss. Nonetheless, the nucleation mechanism of metallic Li on graphite anodes is still poorly understood. But in-depth understanding is needed to rationally design mitigation measures. In this work, we conducted FirstPrinciples studies to elucidate...
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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...
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Density functional LCAO calculations of vibrational modes and phonon density of states in the strained single-layer phosphorene
PublicationThe paper presents an investigation of phosphorene under axial strain on the phonon density of states and vibrational modes. The studies were performed by means of density functional theory (DFT) within the linear combination of atomic orbitals (LCAO). The strained models were constructed using optimised supercell techniques. The vibrational mode spectra were estimated for strains applied for both the zigzag and armchair directions...
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Theoretical and Experimental Studies on the Visible Light Activity of TiO2 Modified with Halide-Based Ionic Liquids
PublicationFormation of a surface complex between organic molecules and TiO2 is one of the possible strategies for the development of visible light-induced TiO2 photoactivity. Herein, three ionic liquids (ILs) with the same cation and dierent anions (1-butylpirydynium chloride/bromide/iodide) have been applied for the surface modification of TiO2 and to understand the role of anions in visible light-induced activity of ILs-TiO2 systems. Photocatalytic...
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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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Applying response surface method to optimize the performance of a divergent-chimney solar power plant
PublicationOne of the effective tools to generate electricity from solar energy is Divergent-chimney solar power plant (DSPP). Divergent and cylindrical chimneys of solar power plants have different performances considering turbine pressure drop ratio (ft). For the first time, the divergent angle (DA) and solar radiation (SR) interaction effects on 〖ft〗_opt are discussed through applying the Computational Fluid Dynamics (CFD) and Response...
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Turbulent flow and heat transfer of a liquid film formed by impinging jet.
PublicationZaproponowano prosty model wymiany ciepła w turbulentnym filmie cieczowym utworzonym przez uderzająca strugę. Rozpatrzono dwa przypadki: przepływ rozwijający się i w pełni rozwinięty filmu cieczowego. W obu przypadkach model wyprowadzono na podstawie zmiany grubości filmu w wyniku działania sił bezwładności i sił tarcia. Wyznaczono profile prędkości w obu zakresach co umożliwia wyznaczenie współczynników wymiany ciepła.
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Elimination of excretion of ibuprofen and its metabolites in horses
PublicationAnalytical procedure based on application of gas chromatography-mass spectrometry (GC-MS) at the step of detection, identification and quantitation of ibuprofen (IBU) and detection of its metabolites – 1-hydroxyibuprofen (1-OH IBU) and carboxyibuprofen (CBX IBU) in horse urine by selected ion monitoring mode after sample preparation covering extraction at pH 3-4 and methylation has been used. The ions at m/z 161, 220 (methylated...
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Badania i analiza właściwości szerokopasmowej sieci dostępowej FDS-1 HL firmy BIATEL
PublicationDokonano analizy szerokopasmowej sieci dostępowej FDS-1HL firmy Biatel i opracowano szczegółową metodologię badań. Przedstawiono wyniki przeprowadzonych badań i opracowane wnioski dot.: parametrów styku abonenckiego, jakości transmisji danych, poprawności działania łącza dostępu podstawowego ISDN oraz systemu zarządzania i utrzymania
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Wykorzystanie wyników sondowań dynamicznych gruntów niespoistych w projektowaniu geotechnicznym
PublicationOgólna charakterystyka i zakres badań terenowych oraz zasady i wyniki cechowania dwóch sond dynamicznych: średniej i ciężkiej. Metodyka określania parametrów geotechnicznych gruntów niespoistych o różnej genezie na podstawie liczby uderzeń młota sondy. Zależności empiryczne i porównanie wyników ilościowych obu rodzajów sond. Metodyka oceny nośności fundamentów bezpośrednich i na palach. Nomogramy do praktycznego projektowania geotechnicznego...
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Induction Motor Multiscalar Model Based Sensorless Control Using Power Measurement
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Speed Sensorless AC Drive with Inverter LC Filter and Fault Detection Using Load Torque Signal
PublicationThe industrial development in recent years has seen a major increase in the use of induction motors, whereby the cost has to be as low as possible and the lifetime as long as possible. To follow up this desire, investigations in this area have become very intense. For that reason, this paper presents a solution for driving an induction motor and simultaneous fault detection with no need for additional sensors. In order to achieve...
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Robust flux observer system with sliding mode and fuzzy logic control of Induction Motors
PublicationW pracy przedstawiono implementację nowego obserwatora strumienia wirnika silnika indukcyjnego zastosowanego w układzie sterowania polowo zorientowanego ze sterowaniem ślizgowym. Proponowany system jest niewrażliwy na zmiany rezystancji stojana silnika w wyniku zastosowania korekcyjnego sprzężenia zwrotnego. Przedstawiono porównanie układów z oraz bez zastosowania sterowania ślizgowego. Zamieszczono wyniki badań symulacyjnych...
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Electric motor drive with inverter output filter
PublicationPrzedstawiono zagadnienie sterowania i estymacji w układzie napędowym z silnikiem indukcyjnym i filtrem sinusoidalnym.Filtr użyty jest do wygładzenia prądu i napięcia silnika. Filtr wprowadza spadek napięcia i przesunięcie fazowe prądów i napięć uniemożliwiające stosowane bezczujnikowych metod sterowania wektorowego. Rozwiązaniem jest uwzględnienie filtru w sterowaniu i estymacji. Artykuł pokazuje takie rozwiązanie dla metody sterowania...
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space-vector pulse width modulation for three-level npc converter with the neutral point voltage control
PublicationPrzedstawiono strategię modulacji PWM dla trójpoziomowych falowników NPC z predykcją i kompensacją asymetrii rozkładu napięcia na kondensatorach obwodu pośredniczącego
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Advanced current regulated PWM inverter with simplified load model.
PublicationW artykule przedstawionio nowy regulator prądu stojana silnika asynchronicznego zasilanego z falownika napięcia. Regulator wykorzystuje obliczenia siły elektromotorycznej silnika. Rozważonio wpływ zmian parametrów silnika na działanie regulatora. Wykorzystano uproszczony model silnika bez uwzględnienienia rezystancji stojana. Zastosowano stałą częstotliwość próbkowania prądu. Układ zrealizowania w programie symulacyjnym oraz na...
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High Performance Control of AC Drives with Matlab/ Simulink
PublicationExplore this indispensable update to a popular graduate text on electric drive techniques and the latest converters used in industry. The Second Edition of High Performance Control of AC Drives with Matlab®/Simulink delivers an updated and thorough overview of topics central to the understanding of AC motor drive systems. The book includes new material on medium voltage drives, covering state-of-the-art technologies and challenges...
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FRP-based reinforcement coatings of steel with application prospects in ships and offshore structures: a review
PublicationLatest research on novel FRP-based anti-corrosion structural coatings (for enhancing structural capacity and strengthening the coating layer) is discussed with application prospects for ships and offshore structures. In the marine environment, structures constantly face corrosion and fatigue cracks. Combining this with high operational and wave loads, it might cause a structural collapse. Recently, polymer composites have been...
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Variable Speed AC Drives with Inverter Output Filters
PublicationThe advance of variable speed drives systems (VSDs) engineering highlights the need of specific technical guidance provision by electrical machines and drives manufacturers, so that such applications can be properly designed to present advantages in terms of both energy efficiency and expenditure. This book presents problems and solutions related to inverter-fed electrical motors. Practically orientated, the book describes the...
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An advanced low-cost sensorless induction motor drive
PublicationW artykule przedstawiono układ sterowania silnikiem asynchronicznym klatkowym pracujący bez pomiaru prędkości obrotowej. Układ zrealizowano na tanim procesorze stałoprzecinkowym. aspekty praktyczne realizacji układu rozpatrzono na podstawie uzyskanych wyników z symulacji i eksperymentu.
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Distribution of Relaxation Times analysis results of impedance measured in function of temperature on porous SrTi0.50Fe0.50O3-d oxygen electrode sintered at 800 °C
Open Research DataThis dataset contains results of Distribution of Relaxation Times analysis (DRT) of impedance of symmetrical cells with porous SrTi0.50Fe0.50O3-d oxygen electrodes sintered at 800 °C. Electrochemical impedance spectroscopy were measured at 800 °C; 750 °C and 700 °C (syntetic air). The DRTTools Matlab GUI, available from prof. Ciucci’s group, was used...
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Distribution of Relaxation Times analysis results of impedance measured in function of temperature on porous SrTi0.30Fe0.70O3-d oxygen electrode sintered at 800 °C
Open Research DataThis dataset contains results of Distribution of Relaxation Times analysis (DRT) of impedance of symmetrical cells with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at 800 °C. Electrochemical impedance spectroscopy were measured at 800 °C; 750 °C and 700 °C (syntetic air). The DRTTools Matlab GUI, available from prof. Ciucci’s group, was used...
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Distribution of Relaxation Times analysis results of impedance measured in function of temperature on porous SrTi0.65Fe0.35O3-d oxygen electrode sintered at 800 °C
Open Research DataThis dataset contains results of Distribution of Relaxation Times analysis (DRT) of impedance of symmetrical cells with porous SrTi0.65Fe0.35O3-d oxygen electrodes sintered at 800 °C. Electrochemical impedance spectroscopy were measured at 800 °C; 750 °C and 700 °C (syntetic air). The DRTTools Matlab GUI, available from prof. Ciucci’s group, was used...
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Meander anisotropic magnetoresistance bridge geomagnetic sensors
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Speed sensorless ac drive with inverter output filter and fault detection using load torque signal
PublicationIn this paper, a sensorless induction motor (IM) drive using speed observer system is presented. The system includes load torque computation for gear fault detection. Nonlinear control method is adopted for controlling the motor over a wide speed range. An LC filter for smoothing current and voltage waveforms is used at the output of the voltage inverter. The use of filter imposes more building of the used observer to avoid using...
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Distribution of relaxation times as a method of separation and identification of complex processes measured by impedance spectroscopy
PublicationImpedance spectroscopy is one of the most commonly performed measurements to characterize electronic and electrochemical systems. Impedance spectra have limited resolution and many different processes may overlap what could be the reason of obstructions in its proper later analysis. Up to date, there are three approaches to solve this problem: examining impedance spectra itself, fitting spectra with equivalent circuits, and calculating...
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Differentiation Between Spirits According to Their Botanical Origin
PublicationAgricultural distillates are used for the production of spirit beverages. As more and more products with a specific botanical composition specified on the label are produced (e.g. rye vodkas, wheat vodkas and Polish Vodka, which cannot be produced with the addition of maize distillate), it is necessary to look for quicker and more accurate methods allowing the determination of botanical origin of alcoholic beverages and materials...
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Właściwości solubilizujące i emulgujące surfaktantów niejonowych w kontekście remediacji gruntów
PublicationNiejonowe związki powierzchniowo czynne mogą być wykorzystane do usuwania hydrofobowych zanieczyszczeń organicznych z gleby dzięki zdolnościom do solubilizowania i emulgowania. Zbadano solubilizację micelarną i emulgowanie tetrachloroetylenu i dodekanu w roztworach oksyetylenowanych alkoholi tłuszczowych oraz oksyetylenowanych alkilofenoli. Obserwowano spadek efektywności solubilizacji obu zanieczyszczeń ze wzrostem HLB surfaktantu....
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MULTIEQUATION MODELS AS DIAGNOSTIC TOOLS FOR MEASURING THE OPERATIONAL FLUIDITY OF THE CONTAINER HANDLING TERMINAL
PublicationThe article presents the continuation of the authors’ research on the problem of the operational fluidity of cargo handling sea terminals, based on the example of the DCT. The article presents a solution based on the multiequation models and applied to analyze the operational fluidity of terminals in the transshipment and feeder relation. To provide a solution to the problem of the functioning of sea-land supply chains at the terminal,...
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An Empirical Propagation Model for Mobile Radio Links in Container Terminal Environment
PublicationIn this paper, a novel empirical propagation model for mobile radio links in a container terminal environment is presented. Measurement propagation research carried out in the Deepwater Container Terminal (DCT) in Gdańsk, Poland is described, and the investigated environment is characterized. The results of the statistical evaluation of the new model are discussed. In addition, statistical tuning of the Walfisch–Ikegami model for...
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Wpływ parametrów szlifowania na chropowatość powierzchni stali 1.0562 w stanie zmiękczonym
PublicationPrzedstawiono wyniki badań procesu szlifowania elementów konstrukcyjnych ze stali stopowej 1.0562 w stanie zmiękczonym. Przeanalizowano wpływ głębokości szlifowania ae i prędkości posuwu wzdłużnego przedmiotu vft na chropowatość powierzchni. Zaprezentowano wartości parametrów chropowatości Ra, Rz i Rt możliwe do uzyskania w przyjętych warunkach badań.
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Distribution of Relaxation Times analysis results of impedance measured at 700 °C on porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at different temperatures
Open Research DataThis dataset contains results of Distribution of Relaxation Times analysis (DRT) of impedance of symmetrical cells with porous SrTi0.30Fe0.70O3-d oxygen electrodes sintered at different temperatures (800 °C, 900 °C and 1000 °C). Electrochemical impedance spectroscopy were measured at 700 °C (syntetic air). The DRTTools Matlab GUI, available from prof....
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Distribution of Relaxation Times analysis results of impedance measured at 700 °C on porous SrTi0.50Fe0.50O3-d oxygen electrodes sintered at different temperatures
Open Research DataThis dataset contains results of Distribution of Relaxation Times analysis (DRT) of impedance of symmetrical cells with porous SrTi0.50Fe0.50O3-d oxygen electrodes sintered at different temperatures (800 °C, 900 °C and 1000 °C). Electrochemical impedance spectroscopy were measured at 700 °C (syntetic air). The DRTTools Matlab GUI, available from prof....
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Distribution of Relaxation Times analysis results of impedance measured at 700 °C on porous SrTi0.65Fe0.35O3-d oxygen electrodes sintered at different temperatures
Open Research DataThis dataset contains results of Distribution of Relaxation Times analysis (DRT) of impedance of symmetrical cells with porous SrTi0.65Fe0.35O3-d oxygen electrodes sintered at different temperatures (800 °C, 900 °C and 1000 °C). Electrochemical impedance spectroscopy were measured at 700 °C (syntetic air). The DRTTools Matlab GUI, available from prof....
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Environmentally Friendly Fabrication of High-Efficient Fe-ZnO/Citric Acid-Modified Cellulose Composite and the Enhancement of Photocatalytic Activity in the Presence of H2O2
PublicationIn the present study, a novel Fe-ZnO/citric acid-modified cellulose composite (x%Fe-ZnOy% CAC) was synthesized using an environmentally friendly hydrothermal method. The obtained samples were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), UV−vis diffuse reflectance spectroscopy (DRS), Fourier transform infrared spectroscopy (FTIR), nitrogen physisorption, and electrochemical and photocurrent density...
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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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The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study
PublicationWe report a linear-scaling density functional theory (DFT) study of the structure, wall-polarization absolute band-alignment and optical absorption of several, recently synthesized, open-ended imogolite (Imo) nanotubes (NTs), namely single-walled (SW) aluminosilicate (AlSi), SW aluminogermanate (AlGe), SW methylated aluminosilicate (AlSi-Me), and double-walled (DW) AlGe NTs. Simulations with three different semi-local and dispersion-corrected...
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Polymerization of chloro-p-xylylenes, quantum-chemical study
PublicationThe p-xylylene monomers of parylene N, C and D have similar high polymerization reactivity. For effective copolymerization processes this fact is basically a draw- back and for instance the copolymerization with styrene doesn't go at all (Corley et al. J Pol Sc 13(68):137156, 1954). Substitution of terminal hydrogen atoms by chlorine atoms reduces reactivity dramatically. 7,7,8,8-tetrachloro-p- xylylene and 2,5,7,7,8,8-hexachloro-p-xylylene...
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Unexpected Z/E isomerism of N-methyl-O-phosphothioyl benzohydroxamic acids, their oxyphilic reactivity and inertness to amines
PublicationThiophosphinoylation of N-methyl p-substituted benzohydroxamic acids using disulfanes (method A) or diphenylphosphinothioyl chloride (method B) provides only one conformer of the respective O-phosphothioyl derivative (Xray and NMR analysis). Undergoing the P-transamidoxylation reaction is an evidence of the reversibility of thiophosphinoylation. Only those products containing strong EWG substituents in the aroyl residue or bulky...
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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....