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Wyniki wyszukiwania dla: CHARGE CARRIER MOBILITY
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Quality assessments of electrochromic devices: the possibleuse of 1/f current noise
PublikacjaElementy wykorzystujące zjawisko elektrochromizmu, potrafiące zmieniać przezroczystość za pomocą ładowania/rozładowania ładunkiem elektrycznym, wykonano na bazie laminatów pokrytych porowatą strukturą tlenków Ni oraz tlenków Wi-V. Oba laminaty, na które naniesiono przewodzącą warstwę In2O3, przedzielono warstwą elektrolitu. Obserwowano szumy typu 1/f w prądzie I płynącym w trakcie rozładowywania urządzenia. Gęstość widmowa mocy...
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Static electric and magnetic multipole susceptibilities for Dirac one-electron atoms in the ground state
PublikacjaWe present tabulated data for several families of static electric and magnetic multipole susceptibilities for hydrogenic atoms with nuclear charge numbers from the range $1\leq Z\leq137$. Atomic nuclei are assumed to be point-like and spinless. The susceptibilities considered include the multipole electric polarizabilities $\alpha_{\mathrm{E}L\to\mathrm{E}L}$ and magnetizabilities (magnetic susceptibilities) $\chi_{\mathrm{M}L\to\mathrm{M}L}$...
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Photocatalytic activity of zinc oxide nanorods incorporated graphitic carbon nitride catalyst
PublikacjaBackground Photocatalysts are user-friendly and serve as compatible materials for degrading industrial dye pollutants. This study utilizes zinc oxide/graphitic carbon nitride (ZnO/g-C3N4) nanocomposites against degrading methylene blue (MB). Methods The hydrothermal method assisted sonication technique was used to fabricate the ZnO/g-C3N4 composite with varying ratios of ZnO/g-C3N4 (1:0.25, 1:0.50, 1:1). The synthesized materials...
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Leveraging food waste for electricity: A low-carbon approach in energy sector for mitigating climate change and achieving net zero emission in Hong Kong (China)
PublikacjaIn recent years, food waste has been a global concern that contributes to climate change. To deal with the rising impacts of climate change, in Hong Kong, food waste is converted into electricity in the framework of low-carbon approach. This work provides an overview of the conversion of food waste into electricity to achieve carbon neutrality. The production of methane and electricity from waste-to-energy (WTE) conversion are...
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Removal of diphenols using pine biochar. Kinetics, equilibrium, thermodynamics, and mechanism of uptake
PublikacjaThermal pyrolysis synthesized activated biochar from the Pinus elliottii sawdust (PS) at 600° C. The obtained activated biochar (PB600) was used for the removal of three diphenols, catechol (CAT), resorcinol (RES), and hydroquinone (HYD), which are utilized mainly in different industries. The PB600 was characterized by several analytical techniques. The BET surface area of 1473 m2.g−1 and a total pore volume of 0.707 cm3 g−1 was...
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Photocatalytic hydrogen evolution from glycerol-water mixture under visible light over zinc indium sulfide (ZnIn2S4) nanosheets grown on bismuth oxychloride (BiOCl) microplates
PublikacjaZnIn2S4 (ZIS) is one of the widely studied photocatalyst for photocatalytic hydrogen evolution applications due to its prominent visible light response and strong reduction ability. However, its photocatalytic glycerol reforming performance for hydrogen evolution has never been reported. Herein, the visible light driven BiOCl@ZnIn2S4 (BiOCl@ZIS) composite was synthesized by growth of ZIS nanosheets on a template-like hydrothermally...
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Persulfates to degrade a mixture of dyes (rhodamine B, methylene blue) in the presence of glucose and visible light
PublikacjaA treatment process utilizing visible-light-activated (Vis) persulfates (PS) in the presence of an organic promoter (glucose) was developed for the simultaneous decolorization of a rhodamine B (RhB) and methylene blue (MB) mixture. Various doses of glucose, PS concentrations, pH values, initial dye concentrations and process time were tested to find out the most appropriate parameters for degrading the RhB/MB mixture in the...
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The electrochemical impedance spectroscopy studies of the anode material based on polymer and starch derived ceramic for lithium ion batteries
PublikacjaThe anode materials derived of preceramic polymer poly(1,2-dimethylsilazane) (PSN) and starch was study. Commercially available polysilazane (poly(1,2-dimethylsilazane (PSN 2M01 Gelest) was mixed with commercially available starch (POCH Gliwice). The ratio polymer/starch (PSN/starch) was 1/1 or 3/7. The polysialazane/starch blend was cross-linked at 230 ºC for 2 h followed by heating to the final temperature (500 ºC, 700 ºC and...
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A comparison of structural and luminescence properties of lead(II) coordination polymers with isomeric thiophenecarboxylate ligands
PublikacjaTwo new lead(II) coordination polymers with isomeric thiophenecarboxylates, namely [Pb(2tpCOO)2]n (1) and [Pb(3tpCOO)2(H2O)]n (2) (2tpCOO− = thiophene-2-carboxylate, 3tpCOO− = thiophene-3-carboxylate), were synthesized and characterized. Single crystal X-ray crystallography revealed a distorted pentagonal pyramidal geometry {PbO6} around Pb in 1 and a distorted dodecahedral geometry {PbO8} in 2. The distortion derived from the...
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Wastewater treatment by means of Advanced Oxidation Processes at basic pH conditions: A review
PublikacjaAdvanced oxidation processes (AOPs) have been used as an alternative and effective option for treatment of industrial wastewater, especially in the case of the non-biodegradable compounds. Despite of several well developed AOPs, the majority of them are effective only at acidic or neutral pH, namely Fenton related processes, making the list of available effective advanced oxidation technologies strongly limited. In many cases,...
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Locust bean gum as green and water-soluble binder for LiFePO4 and Li4Ti5O12 electrodes
PublikacjaLocust Bean Gum (LBG, carob bean gum) was investigated as an environmentally friendly, natural, and water-soluble binder for cathode (LFP) and anode (LTO) in lithium-ion batteries (Li-ion). For the frst time, we show LBG as an electrode binder and compare to those of the most popular aqueous (CMC) and conventional (PVDF) binders. The electrodes were characterized using TGA/DSC, the galvanostatic charge–discharge cycle test, cyclic...
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Photoactivity of decahedral TiO2 loaded with bimetallic nanoparticles: Degradation pathway of phenol-1- 13 C and hydroxyl radical formation
PublikacjaDecahedral TiO2decorated with bimetallic nanoparticles were synthesized via radiolysis and photode-position method. The effect of bimetallic surface composition (Ag Pt, Ag Au, Au Pd, Au Pt) as well asdeposition technique (simultaneous or sequential) on the photocatalytic activity in phenol degradationand efficiency of hydroxyl radicals generation under UV–vis light irradiation were investigated. Modifiedand pristine decahedral...
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Multi-pathway mechanism of polydopamine film formation at vertically aligned diamondised boron-doped carbon nanowalls
PublikacjaBoron-doped carbon nanowall (B:CNW) electrodes were used as a platform for studying the electropolymerisation of dopamine. Due to the unique properties of B:CNW, including the fast charge-transfer kinetics and high surface conductivity, a high degree of reversibility of redox reactions was achieved. Three separated redox peaks were observed on voltammograms and attributed to three fundamental reactions in the dopamine polymerisation...
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Development, characterization and evaluation of composite adsorbent for the adsorption of crystal violet from aqueous solution: Isotherm, kinetics, and thermodynamic studies
PublikacjaThe purpose of this work focuses on the production and investigations of a new composite material as alternative low-cost adsorbent for the removal of crystal violet (CV) dye from waste solution. The production method was performed by in-situ thermal activation technology via extrusion process of polymer wastes containing tire rubber (50 wt%) and polyurethane foam (50 wt%) using single-screw extruder under processing temperature...
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Information-driven network resilience: Research challenges and perspectives
PublikacjaInternet designed over 40 years ago was originally focused on host-to-host message delivery in a best-effort manner. However, introduction of new applications over the years have brought about new requirements related with throughput, scalability, mobility, security, connectivity, and availability among others. Additionally, convergence of telecommunications, media, and information technology was responsible for transformation...
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Reemission of inorganic pollution from permafrost? A freshwater hydrochemistry study in the lower Kolyma basin (North-East Siberia)
PublikacjaPermafrost regions are under particular pressure from climate change resulting in widespread landscape changes, which impact also freshwater chemistry. We investi- gated a snapshot of hydrochemistry in various freshwater environments in the lower Kolyma river basin (North-East Siberia, continuous permafrost zone) to explore the mobility of metals, metalloids and non-metals resulting from permafrost thaw. Partic- ular attention...
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Characterization of a single-stranded DNA-binding-like Protein from Nanoarchaeum equitans - a nucleic acid binding protein with broad substrate specificity
PublikacjaBackground SSB (single-stranded DNA-binding) proteins play an essential role in all living cells and viruses, as they are involved in processes connected with ssDNA metabolism. There has recently been an increasing interest in SSBs, since they can be applied in molecular biology techniques and analytical methods. Nanoarchaeum equitans, the only known representative of Archaea phylum Nanoarchaeota, is a hyperthermophilic, nanosized,...
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A Concept of Freight Traffic Flow Regulations in the City of Gdansk
PublikacjaThis paper presents a review of state-of-art efforts in urban freight transport modelling in the context of their requirements and applicability as a basis for evaluation of city's freight transport policy. Freight transport mirrors all aspects of the city's economic activity and for that reason its proper planning is of extreme importance. However, urban freight system may be considered as the most varied and fragmented element...
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Architects and urban planners in the face of energy transition - smart cities energy aspects in shaping building structures and cities
PublikacjaContemporary architects and urban planners are facing steadily increasing challenges. The growing problems around environmental issues, shrinking natural resources and climate action are just some of them. Currently, planning should also include balancing with all the aspects of sustainable development such as not only the environmental issues, but also social and economic ones. How to meet them in the era of energy transition...
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A novel approach in wood waste utilization for manufacturing of catalyst-free polyurethane-wood composites (PU-WC)
PublikacjaIn recent decades, due to the increase in environmental awareness and noticeable environmental degradation, the area of wood waste management has attracted increasing attention. The purpose of this study is to develop a new type of highly filled polyurethane wood-composite (PU-WC) by the utilization of large amount of wood wastes without addition of a catalyst. Although wood-plastic composites (WPCs) are widely known, there is...
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Analysing Ways to Achieve a New Urban Agenda-Based Sustainable Metropolitan Transport
PublikacjaThe New Urban Agenda (NUA) sets a new vision of sustainable urban development to help cities deal with the challenges of changing demography. While numerous articles have addressed how the NUA can be implemented at different levels and in different areas, this article points out the potential limitations in incorporating the NUA into metropolitan transport policies. The relevance of the limitations can be seen in three main fields:...
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Heavy metal accumulation and distribution in Phragmites australis seedlings tissues originating from natural and urban catchment
PublikacjaThe retention of heavy metal (HM) was studied in root and rhizomes (BLG), stems (ST), and leaves (LF) of Phragmites australis (common reed) seedlings collected from different locations, differing in the scale of anthropogenic interference. The analysis includes the reference samples of sediments in uncontaminated lake Garczonki and contaminated roadside ditch in Cieplewo. The concentrations of Zn, Cu, Pb, Cd, Ni, and Cr were analyzed...
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Quantum dots conjugates with unsymmetrical bisacridines enhance cytotoxicity of these antitumor compounds in lung cancer cells and have protecting effects on normal cells
PublikacjaBackground: In recent years, with the rapid development of nanotechnology and its extensive applications in the medicine, nanocarriers for anticancer drug delivery have gained a great importance. Spherical semiconductor nanocrystals, frequently called quantum dots (QDs) are very attractive nanomaterials for bioimaging applications and they possess properties as potential candidates for drug carrier. Unsymmetrical bisacridines (UAs),...
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Electrophoretic Deposition of Chitosan/Eudragit E 100/AgNPs Coatings for Controlled Release of Antibacterial Substance
PublikacjaThe development of bacterial infection of the tissues surrounding an implant is one of the leading causes of implant surgery failure. In order to prevent the deposition of bacteria on the implant surface and the formation of biofilm, coatings that exhibit antibacterial properties are manufactured. However, the problem is the controlled release of the therapeutic substance from the coating over the extended life of the implant [1],...
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Synthesis, crystal structure and cytotoxic activity of ruthenium(II) piano-stool complex with N,N-chelating ligand
PublikacjaA mononuclear compound of the general formula [(η6-p-cymene)RuIICl(2,2′-PyBIm)]PF6 has been synthesized from a bidentate N,N-donor ligand, viz. 2,-(2′-pyridyl)benzimidazole (2,2′-PyBIm) and the corresponding chloro-complex [(η6-p-cymene)Ru(μ-Cl)Cl]2 (precursor). The isolated coordination compound was characterized by IR, UV–vis and 1H, 13C NMR spectroscopies. The single crystal X-ray analysis of the complex reveals that the asymmetric...
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A mechanistically approached review upon assorted cell lines stimulated by athermal electromagnetic irradiation
PublikacjaThe probable influence of electromagnetic irradiation on cancer treatment has been deduced from the interaction of artificial electromagnetic emissions with biological organisms. Nonetheless, the suspected health effects induced by electromagnetic-based technology imply that such a treatment may contaminate the adjacent healthy cells. Thus, gaining mechanistic insights into the problem is required to avoid athermal health hazards....
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Addressing challenges of BiVO4 light-harvesting ability through vanadium precursor engineering and sub-nanoclusters deposition for peroxymonosulfate-assisted photocatalytic pharmaceuticals removal
PublikacjaIn this study, we present a complex approach for increasing light utilisation and peroxymonosulfate (PMS) activation in BiVO4-based photocatalyst. This involves two key considerations: the design of the precursor for BiVO4 synthesis and interface engineering through CuOx sub-nanoclusters deposition. The designed precursor of ammonium methavanadate (NH4VO3, NHV) leads to reduction in particle size, better dispersion and improved light...
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Beyond Antioxidant Activity: Redox Properties of Catechins May Affect Changes in the DNA Methylation Profile—The Example of SRXN1 Gene
PublikacjaThe role of catechins in the epigenetic regulation of gene expression has been widely studied; however, if and how this phenomenon relates to the redox properties of these polyphenols remains unknown. Our earlier study demonstrated that exposure of the human colon adenocarcinoma HT29 cell line to these antioxidants affects the expression of redox-related genes. In particular, treatment with (−)-epigallocatechin (EGC) downregulated...
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Characteristics of volatile organic compounds emission profiles from hot road bitumens
PublikacjaA procedure for the investigation and comparison of volatile organic compounds (VOCs) emission profiles to the atmosphere from road bitumens with various degrees of oxidation is proposed. The procedure makes use of headspace analysis and gas chromatography with universal as well as selective detection, including gas chromatography–mass spectrometry (GC–MS). The studies revealed that so-called vacuum residue, which is the main component...
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Structural and Dynamic Properties of Water within the Solvation Layer around Various Conformations of the Glycine-based Polypeptide
PublikacjaSeveral conformations of the solvated glycine-based polypeptides were investigated using molecular dynamics simulations. Some properties of water in the neighboring space around these molecules were investigated. It was found that water forms a well-defined layer—the first solvation shell—around the peptide molecule, and thickness of this layer is independent of the peptide structure and is equal to approximately 0.28 nm. Within...
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The influence of the Cu2O deposition method on the structure, morphology and photoresponse of the ordered TiO2NTs/Cu2O heterojunction
PublikacjaThe increased interest in highly ordered titania structures exhibiting tubular shape that could be directly formed onto the stable substrate is related with the intensive research on their modification enabling absorption of light within the wide solar spectrum and its further conversion into electric or chemical energy. Among others, formation of uniform 3D heterojunctions based on the TiO2 nanotubes attracts attention since porous...
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Tuning Electrochemical Performance by Microstructural Optimization of the Nanocrystalline Functional Oxygen Electrode Layer for Solid Oxide Cells
PublikacjaFurther development of solid oxide fuel cell (SOFC) oxygen electrodes can be achieved through improvements in oxygen electrode design by microstructure miniaturisation alongside nanomaterials implementation. In this work, improved electrochemical performance of an La0.6Sr0.4Co0.2Fe0.8O3-d (LSCF) cathode was achieved by the controlled modification of the La0.6Sr0.4CoO3-d (LSC) nanocrystalline interlayer introduced between a porous...
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The Effect of Increasing the Amount of Indium Alloying Material on the Efficiency of Sacrificial Aluminium Anodes
PublikacjaAl-Zn-In alloys having 4.2% zinc content and various indium content in the range of 0.02–0.2% were tested with respect to the most important electrochemical properties of sacrificial anodes in a cathodic protection, i.e., the current capacity and potential of the operating anode. The distribution of In and Zn in the tested alloys was mapped by means of the EDX technique, which demonstrated that these elements dissolve well in the...
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Temperature-controlled nanomosaics of AuCu bimetallic structure towards smart light management
PublikacjaGold–copper nanostructures are promising in solar-driven processes because of their optical, photocatalytic and photoelectrochemical properties, especially those which result from the synergy between the two metals. Increasing interest in their internal structure, such as the composition or distribution of the Au and Cu as well as the size and shape of the nanoparticles, have developed to define their physicochemical properties. In...
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Diamondized carbon nanoarchitectures as electrocatalytic material for sulfate-based oxidizing species electrogeneration
PublikacjaThe introduction of nanotechnology seems to be an imperative factor to intensify the synergic effects of electrocatalytic materials to produce strong oxidant species or to increase the active sites on their surfaces as well as to enhance the conversion yield in a fuel cell, high-added value products, electrolytic treatment for environmental protection or the detection limit in electroanalysis. Recently, a new type of 3D-diamond...
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Społeczne uwarunkowania dostępności przestrzeni publicznej
PublikacjaDziałania projektowe urbanistów i architektów powinny iść w kierunku tworzenia pełnej dostępności przestrzeni publicznej, która spełni oczekiwania wszystkich mieszkańców, bez względu na wiek, stan zdrowia czy ogranicznia mobliności lub percepcji. Powszechna dostępność przestrzeni warunkuje prawidłowy rozwój jednostki i całych wspólnot oraz sprzyja tworzeniu zintegrowanego społeczeństwa obywatelskiego. Dla poprawy bezpieczeństwa...
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Applying of Doped Graphene Oxide Coatings for Corrosion Prevention
PublikacjaINTRODUCTION Graphene is a carbonaceous material characterized by extraordinary properties (high electron mobility, high surface area, high mechanical strength of 1100 GPa, very dense network hindering the passage of even the smallest helium atoms) [1]. Therefore, it found many applications, also as an anti-corrosive layer [2]. Electrophoretic Deposition (EPD) is one of the methods to deposit coatings. However, due to slight solubility...
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Engineering and Management of Space Systems (EMSS) - an international joint Master's double-degree program
PublikacjaDynamic development of the space sector of European, and especially of Polish and German economies results in a necessity for suitable Higher Education Institution graduates. The increasing digitization, distribution and networking of technical systems leads to the necessity of a degree programme teaching “the systems view” and “interdisciplinarity” methods and skills. Furthermore, it is necessary to consider the entire life cycle...
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Dielectric Spectroscopy Studies and Modelling of Piezoelectric Properties of Multiferroic Ceramics
PublikacjaCompounds and solid solutions of bismuth ferrite (BiFeO3)—barium titanate (BaTiO3) system are of great scientific and engineering interest as multiferroic and potential high-temperature lead-free piezoelectric materials. In the present paper, the results of research on the synthesis and characterisation of 0.67Bi1.02FeO3–0.33BaTiO3 (67BFBT) ceramics in terms of crystal structure and dielectric and piezoelectric properties are reported....
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Tailoring Defects in B, N-Codoped Carbon Nanowalls for Direct Electrochemical Oxidation of Glyphosate and its Metabolites
PublikacjaTailoring the defects in graphene and its related carbon allotropes has great potential to exploit their enhanced electrochemical properties for energy applications, environmental remediation, and sensing. Vertical graphene, also known as carbon nanowalls (CNWs), exhibits a large surface area, enhanced charge transfer capability, and high defect density, making it suitable for a wide range of emerging applications. However, precise...
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Effect of pH on optical sensing with poly-L-lysine-modified nanodiamonds
PublikacjaNitrogen-vacancy (NV) centers are crystallographic defects which provide diamonds with unique physical properties. The centers are known for their intensive, time-stable fluorescence, and an electron spin, which exhibits long coherence time and may be manipulated using external stimuli. Nanodiamonds containing the NV centers are promising tools in biolabeling, biosensing, and drug delivery due to the aforementioned properties of...
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Structure and evolution of the 4-helix bundle domain of Zuotin, a J-domain protein co-chaperone of Hsp70
PublikacjaThe J-domain protein Zuotin is a multi-domain eukaryotic Hsp70 co-chaperone. Though it is primarily ribosome-associated, positioned at the exit of the 60S subunit tunnel where it promotes folding of nascent polypeptide chains, Zuotin also has off-ribosome functions. Domains of Zuotin needed for 60S association and interaction with Hsp70 are conserved in eukaryotes. However, whether the 4-helix bundle (4HB) domain is conserved remains...
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Two-body dissociation of isoxazole following double photoionization – an experimental PEPIPICO and theoretical DFT and MP2 study
PublikacjaThe 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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Insight into (Electro)magnetic Interactions within Facet-Engineered BaFe12O19/TiO2 Magnetic Photocatalysts
PublikacjaA series of facet-engineered TiO2/BaFe12O19 composites were synthesized through hydrothermal growth of both phases and subsequent deposition of the different, faceted TiO2 nanoparticles onto BaFe12O19 microplates. The well-defined geometry of the composite and uniaxial magnetic anisotropy of the ferrite allowed alternate interfaces between both phases and fixed the orientation between the TiO2 crystal structure and the remanent...
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Triplet–Triplet Annihilation Upconverting Liposomes: Mechanistic Insights into the Role of Membranes in Two-Dimensional TTA-UC
PublikacjaTriplet−triplet annihilation upconversion (TTA-UC) implemented in nanoparticle assemblies is of emerging interest in biomedical applications, including in drug delivery and imaging. As it is a bimolecular process, ensuring sufficient mobility of the sensitizer and annihilator to facilitate effective collision in the nanoparticle is key. Liposomes can provide the benefits of two-dimensional confinement and condensed concentration...
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Phytoavailability of potentially toxic elements from industrially contaminated soils to wild grass
PublikacjaTopsoil and grass samples from 14 sites located in different distances from three copper mining factories and a copper smelter were collected in Srednogorie, Bulgaria. The paper discusses results of studies on the mobility of potentially toxic elements (As, Cd, Cr, Cu, Mn, Ni, Pb, Zn) from contaminated soils to wild grass Cynodon dactylon in terms of transfer (TF: soil to plant) and phytoavailability (PF: EDTA (ethylenediaminetetraacetic...
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Static electric multipole susceptibilities of the relativistic hydrogenlike atom in the ground state: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublikacjaThe ground state of the Dirac one-electron atom, placed in a weak, static electric field of definite $2^{L}$ polarity, is studied within the framework of the first-order perturbation theory. The Sturmian expansion of the generalized Dirac-Coulomb Green function [R. Szmytkowski, J. Phys. B: At. Mol. Opt. Phys. 30, 825 (1997); erratum R. Szmytkowski, J. Phys. B: At. Mol. Opt. Phys. 30, 2747 (1997)] is used to derive closed-form analytical...
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Hybrid electrode materials for fast performance devices
PublikacjaEnergy 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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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublikacjaThe 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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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublikacjaWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...