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Adiabatic potential energy curves of the singlet Pi ungerade states of the Lithium dimer
Dane BadawczeAdiabatic potential energy curves of the singlet Pi ungerade states have been calculated for the Lithium dimer. The results of the two excited states of the symmetry singlet Pi ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons...
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The potential of urban agriculture in the revitalisation of a metropolis
PublikacjaIn Poland, the topic addressing urban areas of agricultural production and gardening activity is still viewed in two main blocks: 1) a shift of the urbanized zone’s boundaries, causing dispersion of suburban buildings as well as creates conflict zone between the residential area and the production and post-production zones; 2) a socially contentious issue of restructuring the inner-city complexes of former employee allotments....
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The saga of a fish: from a survival guide to closing lemmas
PublikacjaIn the paper by D. Burago, S. Ivanov and A. Novikov, “A survival guide for feeble fish”, it has been shown that a fish with limited velocity can reach any point in the (possibly unbounded) ocean provided that the fluid velocity field is incompressible, bounded and has vanishing mean drift. This result extends some known global controllability theorems though being substantially nonconstructive. We give a fish a different recipe...
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Carbon Nanomaterials From Metal-Organic Frameworks: A New Material Horizon for CO2 Reduction
PublikacjaThe rise of CO2 in the atmosphere, which results in severe climate change and temperature increase, is known as the major reason for greenhouse effect. Reducing CO2 to value-added products is an attractive solution to this severe problem, along with addressing the energy crisis, to which the catalysts being employed are of vital importance. Due to their high porosity and tunable compositions, Metal-Organic Frameworks (MOFs) show...
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Spontaneous electron emission vs dissociation in internally hot silver dimer anions
PublikacjaReferring to a recent experiment, we theoretically study the process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag. The ground state potential energy curves of the silver molecules of diatomic neutral and negative ion were calculated using proper pseudo-potentials and atomic basis sets. We also estimated the non-adiabatic...
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Time evolution of Electrochemical Impedance spectra of cathodically protected steel in artificial seawater
PublikacjaUsability of Electrochemical Impedance Spectroscopy data for better cathodic protection control was investigated. Carbon steel – S235JR2 grade specimen were exposed in artificial seawater environment. Samples were polarized and their potentials corresponded to four different cathodic protection degrees. Time evolution of Electrochemical Impedance spectra was investigated. Goodness of fit function (X2) was analysed in terms of proper...
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Potential energy curves of the doublet Sigma gerade plus states of the Lithium dimer cation
Dane BadawczeAdiabatic potential energy curves of the doublet Sigma gerade plus (dSg+) states have been calculated for the Lithium dimer cation (Li2+). The results of the ground state and four excited states of the symmetry doublet Sigma gerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Potential energy curves of the doublet Sigma ungerade plus states of the Lithium dimer cation
Dane BadawczeAdiabatic potential energy curves of the doublet Sigma ungerade plus (dSu+) states have been calculated for the Lithium dimer cation (Li2+). The results of the five excited states of the symmetry doublet Sigma ungerade plus have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing...
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Potential energy curves of the doublet Pi and Delta gerade states of the Lithium dimer cation
Dane BadawczeAdiabatic potential energy curves of the doublet Pi and Delta gerade (dPg and dDg) states have been calculated for the Lithium dimer cation (Li2+). The results of the four excited states of the symmetries doublet Pi and Delta gerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Potential energy curves of the doublet Pi and Delta ungerade states of the Lithium dimer cation
Dane BadawczeAdiabatic potential energy curves of the doublet Pi and Delta ungerade (dPu and dDu) states have been calculated for the Lithium dimer cation (Li2+). The results of the four excited states of the symmetries doublet Pi and Delta ungerade have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials...
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Multi-state vibronic interactions in the fluorobenzene radical cation: The importance of quadratic coupling terms
PublikacjaThe multi-mode multi-state vibronic interactions in the set of X^2B_1 - D^2A_1 electronic states of the monofluoro benzene radical cation are investigated theoretically, based on a quadratic vibronic coupling approach. The underlying ionization potentials and coupling constants are obtained from ab initio coupled-cluster calculations. Previous investigations (relying on the linear coupling approach) are extended by including all...
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Consciousness Study of Subjects with Unresponsive Wakefulness Syndrome Employing Multimodal Interfaces
PublikacjaThe paper presents a novel multimodal-based methodology for consciousness study of individuals with unresponsive wakefulness syndrome. Two interfaces were employed in the experiments: eye gaze tracking system – CyberEye developed at the Multimedia Systems Department, and EEG device with electrode placement in the international 10-20 standard. It was a pilot study for checking if it is possible to determine objective methods based...
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SMART AND RESILIENT CITIES – NEW CHALLENGES FOR POLISH CITIES IN TERMS OF 2020 BUILDING ENERGY EFFICIENCY AND CLIMATE CHANGE ACTION.
PublikacjaGlobal climate change action along with energy efficiency optimizations are becoming increasingly pressing principles in terms of moving towards sustainable development. As a member of EU and UN Poland is also obliged to follow restricted rules concerning energy efficiency of buildings which come to force in 2020. To meet new goals, innovative approaches - like moving towards smart and resilient cities -may be required. Through...
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Properties of Different Varieties of Durian
PublikacjaDurian (Durio zibethinus Murr.), like many other exotic, tropical, and conventional fruits, is important in the prevention of different diseases. In this study, the characterization of the main bioactive compounds of the most popular cultivars of durian and their properties are described. The changes in the quality indices of the antioxidant status were determined by CUPRAC, ABTS, FRAP, DPPH, and ORAC assays. The profiling of phytochemicals...
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Special techniques and future perspectives: Simultaneous macro- and micro-electrode recordings
PublikacjaThere are many approaches to studying the inner workings of the brain and its highly interconnected circuits. One can look at the global activity in different brain structures using non-invasive technologies like positron emission tomography (PET) or functional magnetic resonance imaging (fMRI), which measure physiological changes, e.g. in the glucose uptake or blood flow. These can be very effectively used to localize active patches...
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Nano-engineered diamond-based materials for supercapacitor electrodes: A review
PublikacjaOwing to the popularity of carbon-based supercapacitors, diamond has also been examined as a potential candidate with unique advantages such as a wide electrochemical potential window and stable capacitive behavior in both aqueous and non-aqueous electrolytes. Moreover, its chemical stability in harsh environments at extreme applied potential and current provides rare opportunities for designing new supercapacitors. Owing to the...
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Born-Oppenheimer potential energy curves of the NaK molecule
Dane BadawczeAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Pi, and Delta electronic states have been calculated for the NaK molecule. All results of the presented molecular states have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Digitalization of Building Site Management in the Construction Industry
PublikacjaWith Industry 4.0, a digital transformation has started in the construction industry. However, 4.0 technologies have difficulties in the integration of digital systems due to the diversity and complexity of the processes in the construction industry. Multidisciplinary work in architectural projects and the need for high productivity require digital renovation planning in the construction industry. The application of the technologies...
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Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations
PublikacjaThe manufacturing of high-modulus, high-strength fibers is of paramount importance for real-world, high-end applications. In this respect, carbon nanotubes represent the ideal candidates for realizing such fibers. However, their remarkable mechanical performance is difficult to bring up to the macroscale, due to the low load transfer within the fiber. A strategy to increase such load transfer is the introduction of chemical linkers...
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The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
PublikacjaPreorganization of large, directionally oriented, electric fields inside protein active sites has been proposed as a crucial contributor to catalytic mechanism in many enzymes, and it may be efficiently investigated at the atomistic level with molecular dynamics simulations. Here, we evaluate the ability of the AMOEBA polarizable force field, as well as the additive Amber ff14SB and Charmm C36m models, to describe the electric...
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Non-Visual Aspects of the Space Performing the Soundscape of the City
PublikacjaThe relationship between art and architecture remains a challenging issue today, first and foremost in the domain of architecture, and particularly in art and design schools. To address this issue, the Winter School International Research and Education (WIRE) programme was run in the Gazi University Department of Architecture between 2013 and 2014, with the main theme being “Art and Architecture”, and the sub-themes determined...
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THREE-LEVEL F-TYPE INVERTER
PublikacjaGiven the recent available IGBT switch modules up to 6.5 kV, 1200 A rating, the prospect of the diode-free variant topology of the three-level neutral-point-clamped (3-level, T-type) inverter in certain medium voltage applications is bright; due to its small part count and low conduction losses compared to the diode-clamped NPC inverter. However, within this voltage range, the input dc voltage rating of 50% of the switches per...
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Process of Emergence of Smart Specialisation in Pomeranian Voivodeship in Poland
PublikacjaThe European Commission puts a growing emphasis on the smart specialization as a tool of regional development. This term is present in a number of strategic development documents in the European Union, including Europe 2020, published by the European Commission in 2010. It implies the need for countries and regions to specialize as well as focus the development of innovation on areas that are consistent with their endogenous potentials. Objectives...
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Adiabatic potential energy curves of the KRb molecule
Dane BadawczeAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states have been calculated for the KRb molecule. Presented APECs correlate with 11 atomic asymptotes, starting from ground K(4s)+Rb(5s) atomic limit and ending on double-excited K(4p)+Rb(5p) atomic limit. All results of the presented...
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Spin-Orbit Coupling Matrix Elements in the KRb Molecule
Dane BadawczeThe allowed 190 spin-orbit coupling (SOC) matrix elements have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. These SOCs are needed for investigations of areas connected with classical spectroscopy, deperturbation analysis of the observed spectra, atom-molecule and molecule-molecule...
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Detection and time/frequency analysis of electric fields in the ground
PublikacjaThis paper sets out to detect and characterize electric fields in the ground (such as stray current fields) using a tandem time/frequency method of signal analysis. Results were obtained from investigations performed in the presence of a generated electric field with controlled variable characteristics, and in the presence of an electric field generated by a tramline. The analysis of measurement registers was performed using Short‐Time...
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Redifining the Space – The Impact of Art Instalation in the Public Space
PublikacjaThe article presents the outcomes of the ‘Art and design’ - interdisciplinary programme WIRE 2013, and the work of studio regarding the impact of art instalation in the public Space . The subject of the workshop was an ‘Architectural Installation’. The relationship between art and architecture remains a challenging issue today, first and foremost in the domain of architecture, and particularly in art and design schools. To address...
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The influence of polarization of titania nanotubes modified by a hybrid system made of a conducting polymer PEDOT and Prussian Blue redox network on the Raman spectroscopy response and photoelectrochemical properties
PublikacjaIn this work we show the impact of applied potential on network vibrations and photoelectrochemical properties of a composite material containing hydrogenated titania nanotubes and poly (3,4-ethylenedioxythiophene) with iron hexacyanoferrate (H-TiO2/pEDOT:Fehcf) acting as a redox centre. For this purpose, Raman spectroscopy measurements under the working electrode (WE) polarization were carried out, allowing investigation of changes...
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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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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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Polysaccharide-based Nanocomposites for Biomedical Applications: A Critical Review
PublikacjaPolysaccharides (PSA) are taking specific position among biomaterials for advanced applications in medicine. Nevertheless, poor mechanical properties is known as the main drawback of PSA, which highlights need for PSA modification. Nanocomposites PSA (NPSA) are a class of biomaterials widely used as biomedical platforms, but despite their importance and worldwide use have not been reviewed. Herein we critically reviewed application...
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3D mesoporous α-Co(OH)2 nanosheets electrodeposited on nickel foam: A new generation of macroscopic cobalt-based hybrid for peroxymonosulfate activation
PublikacjaCobalt-based catalysts with high stability and facile recovery for heterogeneous peroxymonosulfate (PMS) activation are still rather sparse and therefore highly desirable. Herein, 3D mesoporous α-Co(OH)2 nanosheets was created on robust nickel foam (NF) via facile electrodeposition approach at 6 mA/cm2 for only 400 s. Almost complete removal of phenol can be achieved within 7 min with a degradation rate of 0.39 min−1, 2 times higher...
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Quantum-classical calculations of the nanomechanical properties of metals
PublikacjaTradycyjnie symulacje komputerowe układów w skali atomowej prowadzone są przy użyciu klasycznej metody dynamiki molekularnej (MD) bądź kwantowych metod ab initio. Główną wadą ujęcia klasycznego jest jego empiryczna natura, a co za tym idzie - niewielka przenośność, jego prostota natomiast pozwala na przeprowadzanie symulacji układów zawierających miliony atomów. W wyniku zastosowania metod kwantowych otrzymuje się bardziej wiarygodne...
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Comparison of Renewable Energy Sources in ‘New’ EU Member States in the Context of National Energy Transformations
PublikacjaThe European Union strives to create sustainable, low-carbon economies; therefore, energy policies of all member states should move towards renewable energy sources (RES). That concerns also the so-called new EU member states. These countries, on the one hand, are characterized by significant historical similarities in terms of post-communist legacy and adopted development strategies linked with the EU membership, and on the other...
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Hydrothermal modification of TiO2 nanotubes in water and alkali metal electrolytes (LiNO3, NaNO3, KNO3) – Direct evidence for photocatalytic activity enhancement
PublikacjaThe influence of hydrothermal annealing (HA) of TiO2 nanotubes (TiO2-NTs) in various baths (H2O, LiNO3, NaNO3, KNO3 performed for 4 h, 24 h, 64 h), on their photocatalytic and photoelectrocatalytic properties, was studied. The use of electrolytes was to enable the monitoring of photoactivity changes as a result of the expected impact on the population of hydroxyl groups on the surface. The assumption turned out to be correct and...
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Coupling transformation of carbon, nitrogen and sulfur in a long-term operated full-scale constructed wetland
PublikacjaThe coupling transformation of carbon, nitrogen and sulfur compounds has been studied in lab-scale and pilot-scale constructed wetlands (CWs), but few studies investigated full-scale CW. In this study, we used batch experiments to investigate the potentials of carbon, nitrogen and sulfur transformation in a long-term operated, full-scale horizontal subsurface flow wetland. The sediments collected from the HSFW were incubated for...
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Combined Single Neuron Unit Activity and Local Field Potential Oscillations in a Human Visual Recognition Memory Task
PublikacjaGOAL: Activities of neuronal networks range from action potential firing of individual neurons, coordinated oscillations of local neuronal assemblies, and distributed neural populations. Here, we describe recordings using hybrid electrodes, containing both micro- and clinical macroelectrodes, to simultaneously sample both large-scale network oscillations and single neuron spiking activity in the medial temporal lobe structures...
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Redesigning Informal Beirut: Shaping the Sustainable Transformation Strategies
PublikacjaLebanon is distinguished by its strategic geographical location among the Arab countries. Beirut, as the capital city and the major commercial and cultural centre of the country, is a point of interest for migrants. The region has witnessed many changes since the end of World War II, which have resulted in internal and external conflicts, migrations, the centralization of the country’s economy, etc. Furthermore, the city has witnessed...
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Electrochemically assisted deposition of hydroxyapatite on Ti6Al4V substrates covered by CVD diamond films — Coating characterization and first cell biological results
PublikacjaAlthough titaniumand its alloys are widely used as implant material for orthopedic and dental applications they show only limited corrosion stability and osseointegration in different cases. The aim of the presented research was to develop and characterize a novel surface modification system from a thin diamond base layer and a hydroxyapatite (HAp) top coating deposited on the alloy Ti6Al4V widely used for implants in contact with bone....
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Dissecting gamma frequency activities during human memory processing
PublikacjaGamma frequency activity (30-150 Hz) is induced in cognitive tasks and is thought to reflect underlying neural processes. Gamma frequency activity can be recorded directly from the human brain using intracranial electrodes implanted in patients undergoing treatment for drug-resistant epilepsy. Previous studies have independently explored narrowband oscillations in the local field potential and broadband power increases. It is not...
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Application of the neural networks for developing new parametrization of the Tersoff potential for carbon
PublikacjaPenta-graphene (PG) is a 2D carbon allotrope composed of a layer of pentagons having sp2- and sp3-bonded carbon atoms. A study carried out in 2018 has shown that the parameterization of the Tersoff potential proposed in 2005 by Ehrhart and Able (T05 potential) performs better than other potentials available for carbon, being able to reproduce structural and mechanical properties of the PG. In this work, we tried to improve the...
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Li nucleation on the graphite anode under potential control in Li-ion batteries
PublikacjaApplication of Li-ion batteries in electric vehicles requires improved safety, increased lifetime and high charging rates. One of the most commonly used intercalation anode material for Li-ion batteries, graphite, is vulnerable to Li nucleation, a side reaction which competes with the intercalation process and leads to loss of reversible capacity of the battery, ageing and short-circuits. In this study, we deploy a combined grand...
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Continuum orbitals in low energy scattering of electrons from Ar, Kr, Xe, Rn and Og atoms
Dane BadawczeThe dataset includes relativistic continuum electron wave functions (continuum orbitals, continuum spinors) for elastic scattering of electrons from Argon (Ar), Krypton (Kr), Xenon (Xe), Radon (Rn) and Oganesson (Og) atoms, calculated using the Multiconfiguration Dirac-Hartree-Fock method (MCDHF), at very low electron energies (0.0001 - 0.001 eV). Only...
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Potential energy curves and spectroscopic parameters of the diatomic silver anion and neutral silver dimer
Dane BadawczeThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Chemical investigation on the mechanism and kinetics of the atmospheric degradation reaction of Trichlorofluoroethene by OH⋅ and Its subsequent fate in the presence of O2/NOx
PublikacjaThe M06-2X/6-311++G(d,p) level of theory was used to examine the degradation of Trichlorofluoroethene (TCFE) initiated by OH⋅ radicals. Additionally, the coupled-cluster single-double with triple perturbative [CCSD(T)] method was employed to refine the single-point energies using the complete basis set extrapolation approach. The results indicated that OH-addition is the dominant pathway. OH⋅ adds to both the C1 and C2 carbons,...
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Reactivation of seizure‐related changes to interictal spike shape and synchrony during postseizure sleep in patients
PublikacjaOBJECTIVE: Local field potentials (LFPs) arise from synchronous activation of millions of neurons, producing seemingly consistent waveform shapes and relative synchrony across electrodes. Interictal spikes (IISs) are LFPs associated with epilepsy that are commonly used to guide surgical resection. Recently, changes in neuronal firing patterns observed in the minutes preceding seizure onset were found to be reactivated during postseizure...
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Selectivity Tuning by Natural Deep Eutectic Solvents (NADESs) for Extraction of Bioactive Compounds from Cytinus hypocistis—Studies of Antioxidative, Enzyme-Inhibitive Properties and LC-MS Profiles
PublikacjaIn the present study, the extracts of Cytinus hypocistis (L.) L using both traditional solvents (hexane, ethyl acetate, dichloromethane, ethanol, ethanol/water, and water) and natural deep eutectic solvents (NADESs) were investigated in terms of their total polyphenolic contents and antioxidant and enzyme-inhibitive properties. The extracts were found to possess total phenolic and total flavonoid contents in the ranges of 26.47–186.13...
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Experiencing the Ocean the Paths for Urban Development of Sao Pedro do Estoril in Lisbon Metropolitan Area
PublikacjaThe areas of Cascais Municipality, one of the richest Municipalities in Portugal, located west to Lisbon, at the estuary of Tagus and the Atlantic Ocean coast is popular tourist destination. With its unique landscape it became the most attractive venue for spending vacations, for sport activities and leisure. It arose around the coastal town of Cascais, the former fishing village famous as a refuge for notables and claiming to...
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Cathodic activation of synthesized highly defective monoclinic hydroxyl‐functionalized ZrO2 nanoparticles for efficient electrochemical production of hydrogen in alkaline media
PublikacjaThe high electrochemical stability of Zirconia (ZrO2) at high potentials strongly suggested it as an alternative to carbon supports, which experience reduced efficiency due to some corrosion problems particularly during prolonged electrocatalysis activity. However, the use of ZrO2 was limited by its low electrical conductivity and surface area. In this work, we developed a methodology for synthesizing monoclinic ZrO2 NPs with increased...