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Search results for: HALOGEN BONDS
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Study of various machine learning approaches for Sentinel-2 derived bathymetry
PublicationIn recent years precise and up-to-date information regarding seabed depth has become more and more important for companies and institutions that operate on coastlines. While direct, in-situ measurements are performed regularly, they are expensive, time-consuming and impractical to be performed in short time intervals. At the same time, an ever-increasing amount of satellite imaging data becomes available. With these images, it...
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Structural and dynamic properties of water within the solvation layer around various conformations of the glycine-based polypeptide
PublicationSeveral conformations of the solvated glycine-based polypeptides were investigated using molecular dynamics simulations. Some properties of water in the neighbouring 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 it equals to approximately 0.28 nm....
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Assessment of the accuracy of stereotactic radiosurgery using Fricke-infused gels and MRI
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Spectroscopic and photophysical properties of ZNTPP in a room temperature ionic liquid
PublicationThe steady-state absorption and emission spectra and the time-resolved Soret- and Q-band excited fluorescence profiles of the model metalloporphyrin, ZnTPP, have been measured in a highly purified sample of the common room temperature ionic liquid, [bmim][PF(6)]. S(2)-S(0) emission resulting from Soret-band excitation behaves in a manner completely consistent with that of molecular solvents of the same polarizability. The ionic...
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Bondage number of grid graphs
PublicationThe bondage number b(G) of a nonempty graph G is the cardinality of a smallest set of edges whose removal from G results in a graph with domination number greater than the domination number of G. Here we study the bondage number of some grid-like graphs. In this sense, we obtain some bounds or exact values of the bondage number of some strong product and direct product of two paths.
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Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen
PublicationDeep eutectic solvents (DESs) are commonly used in pharmaceutical applications as excellent solubilizers of active substances. This study investigated the tuning of ibuprofen and ketoprofen solubility utilizing DESs containing choline chloride or betaine as hydrogen bond acceptors and various polyols (ethylene glycol, diethylene glycol, triethylene glycol, glycerol, 1,2-propanediol, 1,3-butanediol) as hydrogen bond donors. Experimental...
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Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen
PublicationDeep eutectic solvents (DESs) are commonly used in pharmaceutical applications as excellent solubilizers of active substances. This study investigated the tuning of ibuprofen and ketoprofen solubility utilizing DESs containing choline chloride or betaine as hydrogen bond acceptors and various polyols (ethylene glycol, diethylene glycol, triethylene glycol, glycerol, 1,2-propanediol, 1,3-butanediol) as hydrogen bond donors. Experimental...
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Resonances and Dissociative Electron Attachment in HNCO
PublicationIn a combined experimental and theoretical study, we probe the dissociative electron attachment in isocyanic acid HNCO. The experimental absolute cross section for the NCO− fragment shows a sharp onset and fine structures near the threshold. The autoionizing state responsible for the dissociative attachment is found in both the R-matrix calculation and using analytic continuation in the coupling constant. The involved A' resonance...
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(1H-Pyrazole-[kappa]N)bis(tri-tert-butoxysilanethiolato-[kappa]2O,S)cadmium
PublicationThe CdII atom in the title complex, [Cd(C12H27O3SSi)2-(C3H4N2)], is penta-coordinated by two O and two S atoms from the O,S-chelating silanethiolate residue and one pyrazole N atom in a distorted trigonal-bipyramidal geometry. The pyrazole ligand forms an intramolecular N-H---O hydrogen bond.
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Independent dynamics of slow, intermediate, and fast intracranial EEG spectral activities during human memory formation
PublicationA wide spectrum of brain rhythms are engaged throughout the human cortex in cognitive functions. How the rhythms of various low and high frequencies are spatiotemporally coordinated across the human brain during memory processing is inconclusive. They can either be coordinated together across a wide range of the frequency spectrum or induced in specific bands. We used a large dataset of human intracranial electroencephalography...
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Degradable poly(ester-ether) urethanes of improved surface calcium deposition developed as novel biomaterials
PublicationBones, which are considered as hard tissues, work as scaffold for human body. They provide physical support for muscles and protect intestinal organs. Percentage of hard tissues in human body depends on age, weight, and gender. Human skeleton consists of 206 connected bones. Therefore, it is natural that the hard-tissue damage such as fractures, osteoporosis, and congenital lack of bone may appear. The innovative way of bone healing...
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Spectrum Sensing Based on Hybrid Spectrum Handoff in Cognitive Radio Networks
PublicationThe rapid advancement of wireless communication combined with insufficient spectrum exploitation opens the door for the expansion of novel wireless services. Cognitive radio network (CRN) technology makes it possible to periodically access the open spectrum bands, which in turn improves the effectiveness of CRNs. Spectrum sensing (SS), which allows unauthorized users to locate open spectrum bands, plays a fundamental part in CRNs....
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Memetic approach for multi-objective overtime planning in software engineering projects
PublicationSoftware projects often suffer from unplanned overtime due to uncertainty and risk incurred due to changing requirement and attempt to meet up with time-to-market of the software product. This causes stress to developers and can result in poor quality. This paper presents a memetic algorithmic approach for solving the overtime-planning problem in software development projects. The problem is formulated as a three-objective optimization...
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Static and dynamic modelling blow- out type trauma of orbital wall
PublicationAuthors of the paper present initial results of finite element analysis of a blow-out type trauma of orbital wall. The research is liked with laboratory tests for the Young’s modulus of bones evaluation. In the finite element analysis the neighbourhood of orbital wall is modelled by triangle thin shell finite elements. In the paper results of nonlinear static and transient dynamic analysis (including damping) are compared. The...
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Diphosphination of CO2 and CS2 mediated by frustrated Lewis pairs - catalytic route to phosphanyl derivatives of formic and dithioformic acid
PublicationThe first example of CO2 diphosphination is described. Reactions of unsymmetrical diphosphanes with CE2 (E = O, S) catalyzed by BPh3 insert a CE2 molecule into the P-P bond with formation of the products of the general formula R2P-E-C(=E)-PR2. The obtained CO2 adducts arise from synergistic interaction of diphosphane and borane with CO2 molecule.
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<i>N,N,N</i>-Trimethyl-N-(methyl 5-deoxy-2,3-<i>O</i>-isopropylidene-β-D-ribofuranosid-5- yl)ammonium 4-methylbenzenesulfonate sesquihydrate.
PublicationThe structure of the title compound, [C12H24NO4][C7H7O3S]·1.5H2O, contains alternating layers parallel to (001) of hydrophobic and polar character, stabilized by C-H...O hydrogen bonding. The furan ring adopts an envelope conformation with the C(OMe) atom as the flap, and the dioxolane ring is twisted about one of the O-C(methine) bonds. A comparison to related compounds is presented. The tosylate-O atoms were disordered over two...
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Bis(ammonium) Zoledronate Dihydrate
PublicationNeutralization of 2-(1-imidazole)-1-hydroxyl-1,1`-ethylidenediphosphonic acid (zoledronic acid) by an excess of ammonia yielded bis(ammonium) zoledronate dihydrate, {C5H8N2O7P2 2−, 2(H4N+), 2(H2O)}. The product is readily soluble in water and forms monocrystals for which the X-ray structural analysis was carried out. The zoledronic anion is of double negative charge due to deprotonation of three P–OH groups and protonation of the...
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Problem wspólnotowego kształtowania środowiska mieszkaniowego
PublicationCommunity based shaping of housing environmentA sustainable development of housing environment depends on socio-economical context. Interest towards locality in western countries has a completely different basis than in the post-communist ones. Social capital, which shows e.g. in trust, as well as ecological awareness are totally different. We do not belong to saturated societies. There is a distinct issue of community shaping...
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The influence of temperature on properties of the polymer flexible joint used for strengthening historical masonries
PublicationA new method of repairing damaged structures by filling the cracks with a specially prepared elastomeric polymer mass has been recently proposed. This new and innovative technique, known as the Flexible Joint Method (FJM), is mainly dedicated to masonries and historical objects, where minimum intervention is permitted. The flexible joint bonds the disrupted elements and ensures further safe exploitation of a damaged structure....
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Reactivity of bulky aminophosphanes towards small molecules: Activation of dihydrogen and carbon dioxide by aminophosphane/borane frustrated Lewis pairs
PublicationA series of mono- and bisaminophosphanes with formulas R2NPR’R’’ and (R2N)2PR’ (R = iPr, Cy; R’ = Ph, Cy; R’’ = iPr) were characterized by X-ray analysis, NMR spectroscopy and computational methods. The common structural futures of these species are short and polarized PAN bonds, a pyramidal geometry at the P atom and an almost planar geometry at the N atoms. According to DFT calculations, these...
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Solubilization of keratins and functional properties of their isolates and hydrolysates
PublicationThe keratinous wastes of the textile industry and poultry slaughterhouses may be used as sources of soluble keratins or hydrolysates. This review presents methods for processing raw keratin-based materials into bioproducts with functional and bioactive properties suitable for biomedical, cosmetic, food, and agricultural applications. Soluble keratin can be obtained by thermal treatment in some organic solvents, reduction, or oxidation...
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An experimental study on polymer mass
PublicationA new method of repairing damaged structures by filling the cracks with specially prepared polymer mass has been recently proposed. The technique is mainly dedicated to historical objects where minimum intervention is permitted. The flexible joint bonds the disrupted elements and ensures further safe exploitation of a damaged structure. The aim of the present paper is to show the results of an experimental study on polymer mass...
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A study of the photoelectron spectra of α-tetrahydrofurfuryl alcohol over the outer valence energy region (9–25 eV)
PublicationPhotoelectron spectra of α-tetrahydrofurfuryl alcohol (THFA) molecules, the threshold spectrum and spectra for constant photoelectron energies, have been measured over the photon energy range 9–25 eV. Analysis of the photoelectron spectra has allowed overlapping photoionization bands to be separated, tentatively assigned and their vertical photoionization energies to be determined. These energies are compared with existing theoretical...
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Novel “acid tuned” deep eutectic solvents based on protonated L-proline
PublicationThe paper presents new types of deep eutectic solvents (DESs) based on L-proline protonated using three different acids (hydrochloric, sulfuric and phosphoric)and playing the role of a hydrogen bond acceptor(HBA). Glucose and xylitol were used as hydrogen bond donors (HBD). A series of deep eutectic solvents with various mole ratios were obtained for the systems L-proline: glucose and L-proline: xylitol. Density, melting point,...
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Synthesis of Combretastatin A-4 Analogs and their Biological Activities
PublicationCombretastatin A-4 (CA-4) is a natural product, which consists of two phenyl rings, linked by an ethylene bridge. CA-4, inhibitor of polymerization of tubulin to microtubules, possesses a strong antitumor and anti-vascular properties both in vitro and in vivo. Previous studies showed that disodium phosphate salt of CA-4, a water-soluble prodrug is well tolerated at therapeutically useful doses. However, it should be noted that...
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Investigation of the structural and thermal properties of aluminum-rich Ca–Al–Si–O–N glasses
PublicationIn this paper, we investigate the structure and thermal properties of aluminum-rich transparent Ca–Al–Si–O–N glasses. The obtained glasses were prepared by a traditional melt-quenching technique at 1650 °C using AlN as the nitrogen source. The obtained glasses have a nAl/nSi>1 and contain up to 17 eq.% of N. The structure of the glasses was characterized by X-ray diffraction, X-ray photoelectron spectroscopy, infrared, and Raman...
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Structural and Dynamic Properties of Water within the Solvation Layer around Various Conformations of the Glycine-based Polypeptide
PublicationSeveral 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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Potential Energy Curves of Diatomic Alkali Molecules Datasets
PublicationThe datasets described in this article contain potential energy curves for several diatomic systems. The data was obtained via high-performance computing using MOLPRO, a system of ab initio programs for advanced molecular electronic structure calculations. The datasets allow to model bond lengths, energy levels, spectra and time-evolution of molecular dimers for which the data are presented.
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Restrained differential of a graph
PublicationGiven a graph $G=(V(G), E(G))$ and a vertex $v\in V(G)$, the {open neighbourhood} of $v$ is defined to be $N(v)=\{u\in V(G) :\, uv\in E(G)\}$. The {external neighbourhood} of a set $S\subseteq V(G)$ is defined as $S_e=\left(\cup_{v\in S}N(v)\right)\setminus S$, while the \emph{restrained external neighbourhood} of $S$ is defined as $S_r=\{v\in S_e : N(v)\cap S_e\neq \varnothing\}$. The restrained differential of a graph $G$ is...
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Freeze-Up Ice Jam Formation in the River Bend, a Case Study on the Inner Mongolia Reach of Yellow River
PublicationConcern has been expressed regarding the impacts of climate change on river ice and ice jam formation in cold regions. Ice jams are easily initiated in bends and narrow channels and cause disasters. In this study, observations and remote sensing monitoring are used to study the freeze-up ice jam formation of bends. Sediment transport and freezing process of the river interact, influencing bed changes profile and sedimentary budget....
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Nonlinear dynamic analysis of the pure “buckling” mechanism during blow-out trauma of the human orbit
PublicationConsidering the interplay between orbital bones and intraorbital soft tissues, commonly accepted patterns of the blow-out type of trauma within the human orbit require more thorough investigation to assess the minimal health-threatening impact value. Two different three-dimensional finite element method (FEM) models of the human orbital region were developed to simulate the pure “buckling” mechanism of orbital wall fracture in...
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Drum Replacement Using Wavelet Filtering Podmienianie próbek perkusyjnych przy zastosowaniu filtracji falkowej .
PublicationThe paper presents the solution that can be used to unify snare drum sound within a chosen fragment. The algorithm is based on the wavelet transformation and allows replacement of sub-bands of particular sounds, which are outside a certain range. Five experienced sound engineers put the algorithm under the test using samples of five different snare drums. Wavelet filtering seems to be useful in terms of drum replacement, while...
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Understanding the Electronic Structure and Optical Properties of Vacancy-Ordered Double Perovskite A2BX6 for Optoelectronic Applications
PublicationOver the past few years, metal halide perovskite solar cells have made significant advances. Currently, the single-junction perovskite solar cells reach a conversion efficiency of 25.7%. Perovskite solar cells with a wide band gap can also be used as top absorber layers in multi-junction tandem solar cells. We examined the dynamical and thermal stability, electronic structure, and optical features of In2PtX 6 (X = Cl, Br, and I)...
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Equitable coloring of corona products of graphs
PublicationIn this paper we consider an equitable coloring of some corona products of graphs G and H in symbols, G o H). In particular, we show that deciding the colorability of G o H is NP-complete even if G is 4-regular and H is K_2. Next, we prove exact values or upper bounds on the equitable chromatic number of G o H, where G is an equitably 3- or 4-colorable graph and H is an r-partite graph, a path, a cycle or a complete graph.
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Experimental investigations on concrete beams reinforced with CFRP lamellas
PublicationPaper presents experimental investigation made on two concrete beams reinforced with internal Carbon Fibre Reinforced Polymer (CFRP) lamellas (i.e. strips, bands). The reinforcement geometrical arrangement was similar as in normal concrete beams reinforced with steel bars and stirrups. The beams were destroyed by the shear forces, as intended. Obtained load-carrying capacities were lower as expected: below 40% of a calculated value....
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A study of the electronic states of pyrimidine by electron energy loss spectroscopy
PublicationThe electron energy loss spectra were measured in pyrimidine at the constant electron residual energy varied from 15 meV to 10 eV and in the scattering angle range 0–180°. The spectra were analysed applying an iteration fitting procedure to resolve the energy loss bands corresponding to excitation of the electronic states of pyrimidine. The vertical excitation energies of the singlet states of pyrimidine and of a number of the...
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Method of Skeletal System Modelling
PublicationAn original method of skeletal system modelling is presented in detail. Using DICOM images obtained from CT and PET tests, shell models of nine bones were created (humerus, radius, ulna, scapula, clavicle, femur, tibia, fibula, pelvis). Two methods of bone behaviour are also proposed, the first method treating the bone as a solid structure and the second method treating the bone as a complex porous structure. The behaviour of model...
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Quadratic Cohen representations in spectral analysis of serration process in Al–Mg alloys
PublicationImportant from mechanical point of view the Portevin–Le Chatelier serration phenomenon is being characterized by a complicated spectral profile. As a typical example of nonstationary processes it demands a special treatment allowing to follow the evolution of energy of stress fluctuations as a function of strain. The authors suggest the utilization of a compact system of quadratic transformations, known as Cohen class, as a technique...
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Infinite chromatic games
PublicationIn the paper we introduce a new variant of the graph coloring game and a new graph parameter being the result of the new game. We study their properties and get some lower and upper bounds, exact values for complete multipartite graphs and optimal, often polynomial-time strategies for both players provided that the game is played on a graph with an odd number of vertices. At the end we show that both games, the new and the classic...
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Field-induced suppression of charge density wave in GdNiC2
PublicationWe report the specific heat, magnetic, magnetotransport, and galvanomagnetic properties of polycrystalline GdNiC 2 . In the intermediate temperature region above T N = 20 K, we observe large negative magnetoresistance due to Zeeman splitting of the electronic bands and partial destruction of a charge density wave ground state. Our magnetoresistance and Hall measurements show that at low temperatures a magnetic field-induced transformation from...
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From the Dynamic Lattice Liquid Algorithm to the Dedicated Parallel Computer – mDLL Machine
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Water clusters in liquid organic matrices of different polarity
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Absorptive Desulfurization of Model Biogas Stream Using Choline Chloride-Based Deep Eutectic Solvents
PublicationThe paper presents a synthesis of deep eutectic solvents (DESs) based on choline chloride (ChCl) as hydrogen bond acceptor and phenol (Ph), glycol ethylene (EG), and levulinic acid (Lev) as hydrogen bond donors in 1:2 molar ratio. DESs were successfully used as absorption solvents for removal of dimethyl disulfide (DMDS) from model biogas steam. Several parameters affecting the absorption capacity and absorption rate have been...
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Effect of choline chloride based natural deep eutectic solvents on aqueous solubility and thermodynamic properties of acetaminophen
PublicationIn this work, natural deep eutectic solvents (NADESs) containing choline chloride as hydrogen bond acceptor and 1,2-propanediol, malic acid and tartaric acid as hydrogen bond donors have been synthesized and applied to enhance the aqueous solubility of model sparingly water-soluble drug – acetaminophen. The results indicate that the greatest impact on the solubility of acetaminophen have deep eutectic solvents based on 1,2-propanediol...
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Highly Miniaturized Self-Diplexed U-Shaped Slot Antenna Based on Shielded QMSIW
PublicationThis article presents an efficient yet simple design approach to highly miniaturized cavity-backed self-diplexing antenna (SDA) with high-isolation. The structure employs a shielded quarter-mode substrate integrated waveguide (QMSIW). Two U-shaped slots are engraved on the top conducting plane, which realize two frequency bands and significant size reduction. The slots are excited by two independent 50Ω orthogonal feed-lines to...
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Shielded HMSIW-based frequency-tunable self-quadruplexing antenna using different solid/liquid dielectrics
PublicationThis article proposes a frequency-tunable self-quadruplexing antenna based on a shielded half-mode substrate integrated waveguide (S-HMSIW). In order to reduce the size of the HMSIW cavity resonator and to obtain quad-band characteristics, a modied E-shaped slot is engraved on the top of the metal. The experimental validation is carried out after analyzing the data using a circuit model. Flexibility of each resonant frequency is...
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Independent dynamics of low, intermediate, and high frequency spectral intracranial EEG activities during human memory formation
PublicationA wide spectrum of brain rhythms are engaged throughout the human cortex in cognitive functions. How the rhythms of various frequency ranges are coordinated across the space of the human cortex and time of memory processing is inconclusive. They can either be coordinated together across the frequency spectrum at the same cortical site and time or induced independently in particular bands. We used a large dataset of human intracranial...
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Raman investigation of the patina layers on Hungarian copper ingots from a fifteenth century shipwreck
PublicationWe report results of the patina study of underwater archeological finding ofmedieval copper objects performed by means of the Raman and complementary spectroscopic techniques. The objects were found submerged in the sea as cargo part of the ship which sunk in the Gulf of Gdańsk in 1408. The excavated collection consists of 230 oval ingots of the size and mass up to about 60 cm and 18 kg (total of 2 tons), respectively. In the Raman...
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Influence of pyrolysis atmosphere on the lithium storage properties of carbon-rich polymer derived SiOC ceramic anodes
PublicationPolymer derived carbon-rich SiOC ceramics are prepared from polysiloxane precursors through a pyrolysis process at 1000 °C using pure argon and argon/hydrogen mixture as pyrolysis atmosphere. The precursor is synthesized from a linear (Si–H)-containing polysiloxane cross-linked with divinylbenzene using hydrosilylation reaction in the presence of a platinum catalyst. Pyrolysis in Ar/H2 mixtures, compared to the treatment under...
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Cold plasma treatment of tannic acid as a green technology for the fabrication of advanced cross-linkers for bioactive collagen/gelatin hydrogels
PublicationTannic acid (TA) is a natural compound studied as the cross-linker for biopolymers due to its ability to form hydrogen bonds. There are different methods to improve its reactivity and effectiveness to be used as a modifier for biopolymeric materials. This work employed plasma to modify tannic acid TA, which was then used as a cross-linker for fabricating collagen/gelatin scaffolds. Plasma treatment did not cause any significant...