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Search results for: DOPED QUANTUM DOTS
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Mono- and bimetallic (Pt/Cu) titanium(IV) oxide core–shell photocatalysts with UV/Vis light activity and magnetic separability
PublicationTitanium(IV) oxide is one of the most widely investigated photocatalysts. However, separation of nano-sized particulate titania might result in profitless technologies for commercial applications. Additionally, bare titania is almost inactive under the Vis range of solar spectrum due to its wide bandgap. Therefore, the present study aims to prepare novel coreinterlayer- shell TiO2 magnetic photocatalysts modified with metal nanoparticles...
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Two-body dissociation of isoxazole following double photoionization – an experimental PEPIPICO and theoretical DFT and MP2 study
PublicationThe dissociative double photoionization of isoxazole molecules has been investigated experimentally and theoretically. The experiment has been carried out in the 27.5–36 eV photon energy range using vacuum ultraviolet (VUV) synchrotron radiation excitation combined with ion time-of-flight (TOF) spectrometry and photoelectron–photoion–photoion coincidence (PEPIPICO) technique. Five wellresolved two-body dissociation channels have...
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Catalysts for advanced oxidation processes: Deep eutectic solvents-assisted synthesis – A review
PublicationNew catalyst synthesis techniques, including green materials, are extensively studied for heterogeneous photocatalytic advanced oxidation processes (AOPs) on spotlight of sustainable development. Deep eutectic solvents (DESs) started to be used in this field as environmentally friendly alternative to ionic liquids (ILs). During the catalyst synthesis, DESs can act as stabilizers, capping agents, structure directing agents, templates,...
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Hybrid electrode materials for fast performance devices
PublicationEnergy storage devices such as Electrochemical Double Layer Capacitors and other types of the electrochemical capacitors require chemically stable, non-soluble, electrochemically active electrode materials compatible with appropriate electrolytes. Factors which determine their applicability are derived from so called electrochemical window of electroltes, nature of charge accumulation and their kinetics. On the other hand technological...
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublicationThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublicationThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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H2O˙+ and OH+ reactivity versus furan: experimental low energy absolute cross sections for modeling radiation damage
PublicationRadiotherapy is one of the most widespread and efficient strategies to fight malignant tumors. Despite its broad application, the mechanisms of radiation-DNA interaction are still under investigation. Theoretical models to predict the effects of a particular delivered dose are still in their infancy due to the difficulty of simulating a real cell environment, as well as the inclusion of a large variety of secondary processes. This...
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The Effect of Surface Modification of Ti13Zr13Nb Alloy on Adhesion of Antibiotic and Nanosilver-Loaded Bone Cement Coatings Dedicated for Application as Spacers
PublicationSpacers, in terms of instruments used in revision surgery for the local treatment of postoperative infection, are usually made of metal rod covered by antibiotic-loaded bone cement. One of the main limitations of this temporary implant is the debonding effect of metal–bone cement interface, leading to aseptic loosening. Material selection, as well as surface treatment, should be evaluated in order to minimize the risk of fraction...
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Rhythm and Colours of the Angles
PublicationABSTRACT The game of space was and still is a crucial aspect of visual arts. The aim of this study is to examine how the arrangement of hues, rhythms and angles of various polygons can create an impression of depth and movement on a flat surface. The so-called Penrose tiling and Ulam's spiral are mathematical models that have been applied for the painting experiment. There is a vast amount of evidence gathered over the ages that...
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Adsorption behavior and corrosion inhibitive characteristics of newly synthesized cyano-benzylidene xanthenes on copper/sodium hydroxide interface: Electrochemical, X-ray photoelectron spectroscopy and theoretical studies
PublicationElegant process for synthesis of 3-(7H-dibenzo[c,h]xanthen-7-yl)benzaldehyde (3), as new starting material to create a set of novel xanthene analogues, 2-(3-(7H-dibenzo[c,h]xanthen-7-yl)benzylidene)malononitrile (4), 3-(3-(7H-dibenzo[c,h]xanthen-7-yl)phenyl)-2-cyanoacrylic acid (5), and Ethyl-3-(3-(7H-dibenzo[c,h]xanthen-7-yl)phenyl)-2-cyanoacrylate (6), was achieved starting with available materials under mild conditions. Various...
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Nanoparticles preparation using microemulsion systems
PublicationMetallic nanoparticles become of current interests because they exhibit unique properties compared with those of metal atoms or bulk metal due to the quantum size effect and their large surface area, which make them attractive for applications in optics, electronics, catalysis biology and medicine. TiO2 has been used for environmental remediation purposes such as in the purification of water and air and also solar-to chemical energy...