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Wyniki wyszukiwania dla: atomic structure
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Molecular Dynamics to Predict Cryo-EM: Capturing Transitions and Short-Lived Conformational States of Biomolecules
PublikacjaSingle-particle cryogenic electron microscopy (cryo-EM) has revolutionized the field of the structural biology, providing an access to the atomic resolution structures of large biomolecular complexes in their near-native environment. Today’s cryo-EM maps can frequently reach the atomic-level resolution, while often containing a range of resolutions, with conformationally variable regions obtained at 6 Å or worse. Low resolution...
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Assessment of the impact of bacteria Pseudomonas denitrificans, Pseudomonas fluorescens, Bacillus subtilis and yeast Yarrowia lipolytica on commercial poly(ether urethanes)
PublikacjaThe assessment of the impact of the bacteria Pseudomonas denitrificans, Pseudomonas fluorescens, Bacillus subtilis and yeast Yarrowia lipolytica on commercial poly(ether urethanes) Tecoflex® and Tecothane® is presented. The polyurethane samples were incubated with pure cultures of the microorganisms at 30 °C for five months. The changes in the chemical structure of the polymers were evaluated using loss of weight and contact angle...
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$^{93m}$Mo Isomer Depletion via Nuclear Excitation by Electron Capture: Energy Released for Different Atomic Subshells as Benchmarks for a Beam-based Scenario Approach
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Effects of solution composition and electrophoretic deposition voltage on various properties of nanohydroxyapatite coatings on the Ti13Zr13Nb alloy
PublikacjaThe purpose of the research was to establish the influence of the solution composition and the electrophoretic deposition voltage on the coating homogeneity and thickness, nanohardness, adhesion, corrosion resistance and wettability. The Ti13Zr13Nb alloy was coated by the electrophoretic technique with hydroxyapatite in a solution containing 0.1, 0.2 or 0.5 g nanoHAp in 100 mL of suspension and at voltage 15, 30 or 50 V. The scanning...
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New plasmonic platform for enhanced luminescence of Valrubicin
PublikacjaLuminescence enhanced by new structure of plasmonic platform with aluminum oxide (Al2O3) buffer layer deposited on gold nanostructures is investigated. Regularly distributed gold nanostructures of average dimension of 50 nm formed the active part of plasmonic platforms. They were manufactured on Corning 1737 glass substrate by melting of gold thin film. The nanostructures were coated by dielectric Al2O3 thin film with thickness...
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Evaluation of adhesive forces and the specific surface energy of zirconia stabilized by yttria with alumina additions ceramic by AFM method
PublikacjaThe adhesive forces and the specific surface energy of ceramic material surfaces are very important for further tribological and biomedical applications of ceramics. Partially stabilized zirconia (zirconium oxide) is popular for manufacturing various medical products. ZrO2 stabilized by Y2O3 with additions of 5 wt% alumina was produced by slip casting method with a subsequent sintering. Structure and chemical composition of ceramic...
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Application of titanium dioxide thin films in fiber optic sensors
PublikacjaThe advance in the nanotechnology and fabrication of micro- and nanostructures has significant impact on development of new optical sensors. Presented study focuses on the applications of the titanium dioxide (TiO2) thin films in fiber optic sensors. The concept of a sensing fiber optic interferometer integrating TiO2 thin film is presented. The cavity of this interferometer is delimited by a 80 nm film fabricated on the end-face...
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Flexomagneticity in buckled shear deformable hard-magnetic soft structures
PublikacjaThis research work performs the first time exploring and addressing the flexomagnetic property in a shear deformable piezomagnetic structure. The strain gradient reveals flexomagneticity in a magnetization phenomenon of structures regardless of their atomic lattice is symmetrical or asymmetrical. It is assumed that a synchronous converse magnetization couples both piezomagnetic and flexomagnetic features into the material structure....
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Ferromagnetic nanocrystallites in the SiO2 - PbO - Fe2O3 glass system
PublikacjaThe structure of 50% SiO2 - 35% PbO - 15% Fe2O3, 50% SiO2 - 30% PbO - 20% Fe2O3 and 50% SiO2 - 25% PbO - 25% Fe2O3 (in mol%) glass was investigated by the means of AFM microscopy and X-ray diffraction. Observation by the atomic force microscopy shows that each of prepared iron oxide glass doesn't have homogeneous structure and some nanocrystallites were detected. Next, test with neodymium magnet found out strong magnetic properties...
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Surface characteristics of glass fibres covered with an aluminum layer after a chemical modification process using secondary ion mass spectrometry (SIMS) and atomic force microscopy (AFM)
PublikacjaPrzedstawiono wyniki z badań powierzchni modyfikowanych włókien szklanych (przed i po procesie chemicznej modyfikacji ich powierzchni), które są kandydatem na przyszły oryginalny bezmatrycowy materiał odniesienia lotnych analitów etenu (C2H4) metodami spektrometrii mas jonów wtórnych oraz mikroskopii sił atomowych. Badania miały na celu obserwację zmian oraz procesów, jakie zaszły na powierzchni włókien szklanych pokrytych...
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Interference-Free Determination of Trace Copper in Freshly Ripened Honeys by Flame Atomic Absorption Spectrometry Following a Preconcentration by Solid-Phase Extraction and a Two-Step Elution Process
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The Mesoporous Porphyrinic Zirconium Metal-Organic Framework for Pipette-Tip Solid-Phase Extraction of Mercury from Fish Samples Followed by Cold Vapor Atomic Absorption Spectrometric Determination
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Hybrid cross-linked chitosan/protonated-proline:glucose DES membranes with superior pervaporation performance for ethanol dehydration
PublikacjaThis work explores a protonated L-proline:glucose (molar ratio 5:1) deep eutectic solvent (DES) in fabricating biopolymer membranes utilizing chitosan (CS). Initially, the miscibility of CS and DES to prepare homogeneous dense blend membranes has been investigated. Different techniques, such as scanning electron microscopy, contact angle (CA), atomic force microscopy (AFM), Fourier transformed infrared spectroscopy (FTIR) and swelling...
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Micropatterning of BiVO 4 Thin Films Using Laser-Induced Crystallization
PublikacjaRelatively high temperatures even up to 500 °C are required to obtain bismuth vanadate (BiVO4) films with the scheelite monoclinic (s-m) structure that shows the highest photocatalytic activity. This requirement limits the possible choice of substrates. Moreover, high quality thin layers of crystalline BiVO4 cannot be prepared with current methods. In this study a light-induced crystallization approach is presented, which is a...
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Soft-mode enhanced type-I superconductivity in LiPd2Ge
PublikacjaThe synthesis, crystal structure, and physical properties (magnetization, resistivity, heat capacity) in combination with theoretical calculations of the electronic structure and phonon properties are reported for intermetallic compounds LiPd2X (X = Si, Ge, and Sn). LeBail refinement of powder x-ray diffraction data confirms that all compounds belong to the Heusler family (space group Fm-3m, No. 225). The lattice parameter increases...
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Interoperability Constraints in Service Selection Algorithms
PublikacjaIn Service Oriented Architecture, composite applications are developed by integration of existing, atomic services that may be available in alternative versions realizing the same functionality but having different Quality of Service (QoS) attributes. The development process requires effective service selection algorithms that balance profits and constraints of QoS attributes. Additionally, services operate in a heterogeneous environment,...
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Ellipsometric investigation of nitrogen doped diamond thin films grown in microwave CH4/H2/N2 plasma enhanced chemical vapor deposition
PublikacjaThe influence of N2 concentration (1%–8%) in CH4/H2/N2 plasma on structure and optical properties of nitrogen doped diamond (NDD) films was investigated. Thickness, roughness, and optical properties of the NDD films in the VIS–NIR range were investigated on the silicon substrates using spectroscopic ellipsometry. The samples exhibited relatively high refractive index (2.6 6 0.25 at 550 nm) and extinction coefficient (0.05 6 0.02...
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Nickel-nanodiamond coatings electrodeposited from tartrate electrolyte at ambient temperature
PublikacjaIn this study, nanocrystalline Ni and Ni-diamond coatings were obtained by electrodeposition from tartrate electrolyte at ambient temperature aiming at improving corrosion and wear properties of the material. The created surfaces were investigated with regard to microhardness, adhesion, wear- and corrosion-resistance. The various methods such as atomic force microscopy, scanning electron microscopy, electrochemical impedance spectroscopy...
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FLAME ATOMIC ABSORPTION SPECTROMETRIC DETERMINATION OF TRACE AMOUNTS OF SILVER IN RADIOLOGICAL WASTE SAMPLES AFTER SOLID PHASE EXTRACTION USING MULTI-WALLED CARBON NANO-TUBES MODIFIED BY SODIUM DODECYL SULFATE
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Electron attachment to representative cations composing ionic liquids
PublikacjaUsing 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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Studies on Silver Ions Releasing Processes and Mechanical Properties of Surface-Modified Titanium Alloy Implants
PublikacjaDispersed silver nanoparticles (AgNPs) on the surface of titanium alloy (Ti6Al4V) and titanium alloy modified by titania nanotube layer (Ti6Al4V/TNT) substrates were produced by the chemical vapor deposition method (CVD) using a novel precursor of the formula [Ag5(O2CC2F5)5(H2O)3]. The structure and volatile properties of this compound were determined using single crystal X-ray diffractometry, variable temperature IR spectrophotometry...
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Influence of Urea and Dimethyl Sulfoxide on K-Peptide Fibrillation
PublikacjaProtein fibrillation leads to formation of amyloids—linear aggregates that are hallmarks of many serious diseases, including Alzheimer’s and Parkinson’s diseases. In this work, we investigate the fibrillation of a short peptide (K-peptide) from the amyloidogenic core of hen egg white lysozyme in the presence of dimethyl sulfoxide or urea. During the studies, a variety of spectroscopic methods were used: fluorescence spectroscopy...
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Observation of the Hydrogen Migration in the Cation-Induced Fragmentation of the Pyridine Molecules
PublikacjaThe ability to selectively control chemical reactions related to biology, combustion, and catalysis has recently attracted much attention. In particular, the hydrogen atom relocation may be used to manipulate bond-breaking and new bond-forming processes and may hold promise for far-reaching applications. Thus, the hydrogen atom migration preceding fragmentation of the gas-phase pyridine molecules by the H+, H2+, He+, He2+, and...
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Nanostructure and dielectric behavior of vanadate glasses containing BaTiO3
PublikacjaThe ac and dc electrical conductivity of barium titanate doped bismuth-vanadate as-quenched and heat-treated materials was measured in the frequency range from 1 mHz to 1 MHz and in the temperature range from 153 K to 423 K with the impedance spectroscopy method. The microstructure was investigated by means of XRD, scanning electron microscopy (SEM), atomic force microscopy (AFM) and confocal microscopy. The obtained results showed...
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Thermal buckling of functionally graded piezomagnetic micro- and nanobeams presenting the flexomagnetic effect
PublikacjaGalerkin weighted residual method (GWRM) is applied and implemented to address the axial stability and bifurcation point of a functionally graded piezomagnetic structure containing flexomagneticity in a thermal environment. The continuum specimen involves an exponential mass distributed in a heterogeneous media with a constant square cross section. The physical neutral plane is investigated to postulate functionally graded material...
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Preparation and Characterization of Microsphere ZnO ALD Coating Dedicated for the Fiber-Optic Refractive Index Sensor
PublikacjaWe report the fabrication of a novel fiber-optic sensor device, based on the use of a microsphere conformally coated with a thin layer of zinc oxide (ZnO) by atomic layer deposition (ALD), and its use as a refractive index sensor. The microsphere was prepared on the tip of a single-mode optical fiber, on which a conformal ZnO thin film of 200 nm was deposited using an ALD process based on diethyl zinc (DEZ) and water at 100 °C....
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Application of polyethylene glycol-coated iron oxide nanoparticles for magnetic solid phase extraction of copper from seawater samples and its determination by graphite furnace atomic absorption spectrometry using response surface methodology for optimization of extraction
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Adsorption onto zeolites: molecular perspective
Publikacja2D 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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Low-strain sensor based on the flexible boron-doped diamond-polymer structures
PublikacjaA free-standing high boron-doped diamond nanosheet (BDDNS) has been fabricated for the development of a flexible BDDNS strain senor. High boron-doped diamond was initially grown on a tantalum substrate in a microwave plasma-assisted chemical vapor deposition method, and was then transferred to a Kapton polymer substrate to fabricate the flexible BDDNS/Kapton device. Before performing the transfer process, the thin BDDNS’s morphology...
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Experimental and predicted physicochemical properties of monopropanolamine-based deep eutectic solvents
PublikacjaIn this work, the novel deep eutectic solvents (DESs) based on 3-amino-1-propanol (AP) as hydrogen bond donor (HBD) and tetrabutylammonium bromide (TBAB) or tetrabutylammonium chloride (TBAC) or tetraethylammonium chloride (TEAC) as hydrogen bond acceptors (HBAs) were synthesized with different molar ratios of 1:4, 1:6 and 1:8 salt to AP. Fourier Transform Infrared Spectroscopy measurements were performed to provide an evidence...
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Optical properties of thin TiO2 film deposited on the fiber optic sensor head
PublikacjaThe presented study was focused on investigation of the titanium dioxide (TiO2) thin film deposited on the fiber tip. The intention of this investigation was using TiO2 film in the construction of the optical fiber sensor head. In the demonstrated construction TiO2 thin layer was deposited on the tip of a commonly used telecommunication single mode optical fiber (SMF-28) by means of the Atomic Layer Deposition (ALD). Thickness...
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Experimental and predicted physicochemical properties of monopropanolamine-based deep eutectic solvents
PublikacjaIn this work, the novel deep eutectic solvents (DESs) based on 3-amino-1-propanol (AP) as hydrogen bond donor (HBD) and tetrabutylammonium bromide (TBAB) or tetrabutylammonium chloride (TBAC) or tetraethylammonium chloride (TEAC) as hydrogen bond acceptors (HBAs) were synthesized with different molar ratios of 1: 4, 1: 6 and 1: 8 salt to AP. Fourier Transform Infrared Spectroscopy measurements were performed to provide an evidence...
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Corrosion process monitoring by AFM higher harmonic imaging
PublikacjaThe atomic force microscope (AFM) was invented in 1986 as an alternative to the scanning tunnelling microscope, which cannot be used in studies of non-conductive materials. Today the AFM is a powerful, versatile and fundamental tool for visualizing and studying the morphology of material surfaces. Moreover, additional information for some materials can be recovered by analysing the AFM's higher cantilever modes when the cantilever...
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Shape memory thin films of Polyurethane: Does graphene content affect the recovery behavior of Polyurethane nanocomposites?
PublikacjaThin nanocomposite films of polyurethane have received remarkable attention due to their shape memory properties. As most of the reports focus on the beneficial aspects of the presence of nanofillers such as graphene nanoplatelets (GNPs) introduced into shape memory polymers, some research results reveal the opposite trend. The polyether/polyester-based polyurethane was synthesized through a condensation polymerization and the...
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Morphology, Thermo-Mechanical Properties and Biodegradibility of PCL/PLA Blends Reactively Compatibilized by Different Organic Peroxides
PublikacjaReactive blending is a promising approach for the sustainable development of bio-based polymer blends and composites, which currently is gaining more and more attention. In this paper, biodegradable blends based on poly(ε-caprolactone) (PCL) and poly(lactic acid) (PLA) were prepared via reactive blending performed in an internal mixer. The PCL and PLA content varied in a ratio of 70/30 and 55/45. Reactive modification of PCL/PLA...
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Correlations of structural, thermal and electrical properties of sodium doped complex borophosphosilicate glass
PublikacjaBorophosphosilicate glasses with varying sodium ion concentrations were investigated for their, structural, thermal, and electrical properties. All the obtained glasses were transparent except the glass with the highest sodium content, which exhibited translucency due to inhomogeneities. Increasing sodium content led to reduced boron and silicon content while maintaining a constant B/Si ratio, indicating progressive depolymerization...
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Highly Occupied Surface States at Deuterium-Grown Boron-Doped Diamond Interfaces for Efficient Photoelectrochemistry
PublikacjaPolycrystalline boron-doped diamond is a promising material for high-power aqueous electrochemical applications in bioanalytics, catalysis, and energy storage. The chemical vapor deposition (CVD) process of diamond forma-tion and doping is totally diversified by using high kinetic energies of deu-terium substituting habitually applied hydrogen. The high concentration of deuterium in plasma induces atomic arrangements and steric...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublikacjaThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Low-Coherence Interferometric Fiber-Optic Sensors with Potential Applications as Biosensors
PublikacjaFiber-optic Fabry-Pérot interferometers (FPI) can be applied as optical sensors, and excellent measurement sensitivity can be obtained by fine-tuning the interferometer design. In this work, we evaluate the ability of selected dielectric thin films to optimize the reflectivity of the Fabry-Pérot cavity. The spectral reflectance and transmittance of dielectric films made of titanium dioxide (TiO2) and aluminum oxide (Al2O3) with...
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Low-Coherence Interferometric Fiber-Optic Sensors with Potential Applications as Biosensors
PublikacjaFiber-optic Fabry-Pérot interferometers (FPI) can be applied as optical sensors, and excellent measurement sensitivity can be obtained by fine-tuning the interferometer design. In this work, we evaluate the ability of selected dielectric thin films to optimize the reflectivity of the Fabry-Pérot cavity. The spectral reflectance and transmittance of dielectric films made of titanium dioxide (TiO2) and aluminum oxide (Al2O3) with...
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Chemical-Assisted Mechanical Lapping of Thin Boron-Doped Diamond Films: A Fast Route Toward High Electrochemical Performance for Sensing Devices
PublikacjaThere is an urgent need for an effective and economically viable increase in electrochemical performance of boron-doped diamond (BDD) electrodes that are used in sensing and electrocatalytic applications. Specifically, one must take into consideration the electrode heterogeneity due to nonhomogenous boron-dopant distribution and the removal of sp2 carbon impurities saturating the electrode, without interference in material integrity....
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Electronic conductivity in the SiO2-PbO-Fe2O3 glass containing magnetic nanostructures
PublikacjaThe linear impedance spectra of iron–silicate–lead glass samples were measured in the frequency range from 1 MHz to 1 MHz and in the temperature range from 153 K to 423 K. The structure was investigated by means of XRD and atomic force microscopy. Local electrical and magnetic properties of the samples were tested with the aid of electrostatic force microscopy (EFM) and magnetic force microscopy (MFM). The obtained results show...
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Electrochemical cobalt oxidation in chloride media
PublikacjaThe green transition, despite recent advances in cobalt-free battery technologies, is still highly dependent on the availability of critical cobalt-based materials. Consequently, there has been increasing interest towards the development of new methods that maximize critical metals recovery from industrial hydrometallurgical solutions. In the current study, direct anodic oxidation of cobalt species from cobalt chloride solutions...
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Emerging oxidized and defective phases in low-dimensional CrCl3
PublikacjaTwo-dimensional (2D) magnets such as chromium trihalides CrX3 (X ¼ I, Br, Cl) represent a frontier for spintronics applications and, in particular, CrCl3 has attracted research interest due its relative stability under ambient conditions without rapid degradation, as opposed to CrI3. Herein, mechanically exfoliated CrCl3 flakes are characterized at the atomic scale and the electronic structures of pristine, oxidized, and defective...
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Methods for Elucidation of DNA-Anticancer Drug Interactions and Their Applications in the Development of New Drugs
PublikacjaDNA damaging agents including anthracyclines, camptothecins and platinum drugs are among most frequently used drugs in the chemotherapeutic routine. Due to their relatively low selectivity for cancer cells, administration is associated with adverse side effects, whereas the inherent genotoxicity of these drugs is associated with risk of developing secondary cancers. Development of new drugs, which could be spared of these drawbacks...
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Optical and photocatalytic properties of rare earth metal-modified ZnO quantum dots
PublikacjaA series of novel ZnO quantum dots modified with rare earth metals was successfully prepared by a simple sol-gel approach. The effects of types (Eu, Er, Tb, Yb, Ho, La) and amounts (from 0.09 to 0.45 mmol) of lanthanides on the optical properties, structural characterization and photocatalytic activity of ZnO/RE QDs were systematically investigated. The X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), Fourier transform...
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The ONETEP linear-scaling density functional theory program
PublikacjaWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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The optimization of enzyme immobilization at Au-Ti nanotextured platform and its impact onto the response towards glucose in neutral media
PublikacjaThe market of non-invasive glucose sensors is drastically growing due to increasing number of people suffering from diabetes. Therefore, there is a significant need for any improvement in the field of biosensors that can be used for monitoring glucose level in human body. In recent years the emphasis is put onto the modification of electrode material with enzymes possessing recognition centre specific towards particular molecules....
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Nitrogen-Incorporated Boron-Doped Nanocrystalline Diamond Nanowires for Microplasma Illumination
PublikacjaThe origin of nitrogen-incorporated boron-doped nanocrystalline diamond (NB-NCD) nanowires as a function of substrate temperature (Ts) in H2/CH4/B2H6/N2 reactant gases is systematically addressed. Because of Ts, there is a drastic modification in the dimensional structure and microstructure and hence in the several properties of the NB-NCD films. The NB-NCD films grown at low Ts (400 °C) contain faceted diamond grains. The morphology...
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Self-organized multilayered graphene-boron doped diamond hybrid nanowalls for high performance electron emission devices
PublikacjaCarbon nanomaterials like nanotubes, nanoflakes/nanowalls and graphene have been used as electron sources due to their superior field electron emission (FEE) characteristics. Nevertheless, these materials show poor stability and a short lifetime, preventing them from being used in practical device applications. The intention of this study was to find an innovative nanomaterial, possessing both high robustness and reliable FEE behavior....