Wyniki wyszukiwania dla: theoretical chemistry
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The symmetric extendibility of quantum states
PublikacjaStudies on the symmetric extendibility of quantum states have become particularly important in the context of the analysis of one-way quantum measures of entanglement, and the distillability and security of quantum protocols. In this paper we analyze composite systems containing a symmetric extendible part, with particular attention devoted to the one-way security of such systems. Further, we introduce a new one-way entanglement...
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On the plastic buckling of curved carbon nanotubes
PublikacjaThis research, for the first time, predicts theoretically static stability response of a curved carbon nanotube (CCNT) under an elastoplastic behavior with several boundary conditions. The CCNT is exposed to axial compressive loads. The equilibrium equations are extracted regarding the Euler–Bernoulli displacement field by means of the principle of minimizing total potential energy. The elastoplastic stress-strain is concerned...
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METHOD FOR SHIP'S ROLLING PERIOD PREDICTION WITH REGARD TO NON-LINEARITY OF GZ CURVE
PublikacjaThe paper deals with the problem of prediction of the rolling period. A special emphasis is put on the practical application of the new method for rolling period prediction with regard to non-linearity of the GZ curve. The one degree-of-freedom rolling equation is applied with using the non-linear stiffness moment and linear damping moment formulas. A number of ships are considered to research the discrepancies between the pending...
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The use of a two-phase Monte Carlo material model to reflect the dispersion of asphalt concrete fracture parameters
PublikacjaThe work covers comprehensive laboratory tests of semi-circular bending (SCB) of asphalt concrete samples. The results of two test series, including four and 32 SCB specimens, indicate a substantial scatter of force–deflection (F-d) histories. The numerical analysis is aimed to reflect the maximum breaking load and fracture energy of the samples, pointing out their random character. The original simulation-based fictitious Monte...
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LINEAR CHARACTERISTICS OF THE SLOSHING PHENOMENON FOR THE PURPOSE OF ON-BOARD SHIP'S STABILITY ASSESSMENT
PublikacjaThe paper presents results of experimental research and numerical simulations of the sloshing phenomenon. The research was focused on computation of the heeling moment affecting stability of a vessel. The proposed linearisation enables application of the results to the assessment of the ship's stability. The dependence of the heeling moment upon localisation of a tank in the ship's hull is analysed. The heeling moment obtained...
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The energy approach to fatigue crack growth of S355 steel welded specimens subjected to bending
PublikacjaThe study presents the results of the research on the rate of fatigue crack growth subjected to bending in the ferritic-pearlitic structure. The studies were carried out at a constant amplitude of the moment and at various values of the load ratios R and at the operating frequency of the machine of 28.4 Hz. Flat specimens made of S355 steel and with fillet welds and with double-sided blunt external notches as well as concave...
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Wavepacket of the Universe and its Spreading
PublikacjaWavepackets in quantum mechanics spread and the Universe in cosmology expands. We discuss a formalism where the two effects can be unified. The basic assumption is that the Universe is determined by a unitarily evolving wavepacket defined on space-time. Space-time is static but the Universe is dynamic. Spreading analogous to expansion known from observational cosmology is obtained if one regards time evolution as a dynamical process...
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A PRELIMINARY STUDY ON THE OPTIMAL CHOICE OF AN IMPLANT AND ITS ORIENTATION IN VENTRAL HERNIA REPAIR
PublikacjaThis paper addresses the problem of ventral hernia repair. The main goals are to find an optimal surgical mesh for hernia repair and to define its optimal orientation in the abdominal wall to minimise the maximum force at the tissue-implant juncture. The optimal mesh is chosen from a set of orthotropic meshes with different stiffness ratios for typical hernia placement in the abdominal area. The implant is subjected to an anisotropic...
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Modelling of strain localization in quasi-brittle materials with coupled elasto-plastic-damage model
PublikacjaW artykule przedstawiono wyniki numerycznej dla zginania belki betonowej przy zastosowaniu połączonego modelu sprężysto-plastycznego z degradacja sztywności. Do opisu rys, model rozszerzono o nielokalność.
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Experimental and numerical investigations of concrete behaviour at meso-level during quasi-static splitting tension.
PublikacjaArtykuł omawia wyniki numeryczne dotyczące pękania betonu uzyskane stosując metodę elementów dyskretnych. Dwuwymiarowe obliczenia wykonano dla próbek betonowych podczas rozłupywania. Beton został opisany jako model 4-fazowy. Mikrostruktura betonu odpowiadała zdjęciom tomograficznym. Zbadano wpływ warunków brzegowych na proces pękania. W obliczeniach zwrócono uwagę na porzebieg zjawisk mikrostrukturalnych przebieg pękania. Wyniki...
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Enzyme-conjugated MXene nanocomposites for biosensing and biocatalysis acuities
PublikacjaEngineered two-dimensional (2-D) MXenes-based materials with tunable characteristics and multi-functionalities have brought up new paradigms in the biosensing and catalysis of chemical compounds. The profusion of electroactive functional moieties on the surface of few/multi-layer MXenes facilitates their ability to retain biomolecules such as enzymes resulting in unique dimensions for bioanalytical and biosensing applications....
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Rainwater chemistry composition in Bellsund: Sources of elements and deposition discrepancies in the coastal area (SW Spitsbergen, Svalbard)
PublikacjaDiscrepancies in rainfall chemistry in Bellsund were found to be influenced by the orographic barrier and related to the variability in the inflow of air masses as well as to the distance of sampling sites from the sea and thus the extent of sea spray impact. This study covers measurements of rainfall (P) and air temperature (T), physicochemical parameters (pH, specific electrolytic conductivity (SEC), major ions (Cl , NO3 , SO4...
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Developments in Green Chromatography
PublikacjaGreen analytical chemistry is a widely recognized concept that has led to the development of new analytical methods with reduced environmental impact and minimized analyst occupational exposure. Achievements include the development of microextraction, ultrasound-assisted extraction (UAE), and microwave-assisted extraction (MAE) techniques. Research towards greener separation processes focuses on the elimination of toxic solvents...
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Quantitative assessment
PublikacjaThe main trends in the development of analytical chemistry are the determination of increasingly lower concentrations of analytes in samples with complex matrix composition (trace analysis). While the obtained analytical results must be reliable, which means that they must accurately (truly and precisely) reflect the actual content of analytes in a representative sample of the material object under study. However, it is an extremely...
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Mid-infrared spectroscopy for characterization of Baltic amber (succinite)
PublikacjaNatural Baltic amber (succinite) is the most appreciated fossil resin of the rich cultural traditions dating back to prehistoric times. Its unequivocal identification is extremely important in many branches of science and trades including archeology, paleontology, chemistry and finally mineralogical and gemological societies. Current methods of modification of natural succinite are more and more sophisticated making the identification...
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Green aspects of techniques for the determination of currently used pesticides in environmental samples
PublikacjaPesticides are among the most dangerous environmental pollutants because of their stability, mobility and long-term effects on living organisms. Their presence in the environment is a particular danger. It is therefore crucial to monitor pesticide residues using all available analytical methods. The analysis of environmental samples for the presence of pesticides is very difficult: the processes involved in sample preparation are...
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Selected Methods for the Chemical Phosphorylation and Thiophosphorylation of Phenols
PublikacjaThis Focus Review gathers together a selection of methods for the chemical phosphorylation of phenols that employ three‐ and four‐coordinate phosphorus compounds. Phosphorylated scaffolds can exhibit enhanced properties compared to their non‐phosphorylated analogues, such as increased biological activity and increased/decreased solubility; as such, phosphorus compounds have gained more and more interest in organic and medicinal...
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Dissociative ionization dynamics of dielectric gas C3F7CN
PublikacjaFluoronitrile C3F7CN is a promising candidate for the replacement of SF6 dielectric gas in high-voltage insulation. We present a combined experimental and theoretical study on its ionization dynamics probed in the 0-100 eV energy range. We exploited the total ion collection technique to determine the absolute ionization cross section, mass spectrometry to determine the fragment branching ratios and ab initio nonadiabatic molecular...
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Remote Sensing Methods In the Study of the Impact of Long-Term Process of Sulphur Mining on Environmental Changes of the Carpathian Foreland
PublikacjaThe paper presents research on the extent of impact of sulphur mining process and post-mining activities upon properties of selected elements of the environment, as well as the assessment of the influence of indirect effects resulting from many years' process of exploitation of sulphur deposits in the areas of the Carpathian Foreland (south-east Poland). Within the scope of research conducted, the assessment of the extent of...
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Polyisocyanates from Sustainable Resources
PublikacjaIsocyanates, next to polyols, constitute the major components essential for polyurethane (PU) production. They have a significant impact on physicochemical, mechanical, and thermal properties of PU materials. They also have an impact on those materials’ purposes, forms, textures, and other features. The available and used isocyanates are of a petrochemical origin. With the development of a trend toward green chemistry in the science...
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Chemometrics approaches to green analytical chemistry procedure development
PublikacjaChemometric tools are widely used in analytical chemistry for the reduction of data dimensionality, grouping of variables and processing of analytical signals. They have also the potential to be applied in analytical procedure development with the aim of minimizing the procedure’s environmental impact. The design of experiment gives the possibility to obtain much better information on the system response than in case of “changing...
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Microwave treatment in waste rubber recycling – recent advances and limitations
PublikacjaEnvironmentally-friendly microwave heating is increasingly used in polymer chemistry and technology. The selectivity and highly efficiency in the heat transfer present a huge advantage in systems based on recycling, improving their productivity and economic competitiveness. In case of the industrial recycling of waste rubbers, especially end-of-life tires, microwave-induced devulcanization and pyrolysis are nowadays considered...
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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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Fluorine ions in photocatalysts’ synthesis: an obstacle or an ally? The investigation of photocatalysts in Ti-O-F system
PublikacjaTitanium(IV) oxide (TiO2) is one of the most promising photocatalysts, which is expected to be applied in the photocatalytic degradation of xenobiotics. For sustainable development and green chemistry approach recently, much effort has been paid to enhance TiO2 photocatalytic activity in UV-vis light by modifying its structure. The photocatalytic process’s complexity cannot be simply described as electron-hole pairs generations...
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Binder-induced surface structure evolution effects on Li-ion battery performance
PublikacjaA comparative investigation on binder induced chemical and morphological evolution of Li4Ti5O12 electrodes was performed via X-ray photoemission spectroscopy, scanning electron microscopy, and electrochemical measurements. Composite electrodes were obtained using three different binders (PAA, PVdF, and CMC) with 80:10:10 ratio of active material:carbon:binder. The electrochemical performances of the electrodes, were found to be...
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Expectation-Maximization Model for Substitution of Missing Values Characterizing Greenness of Organic Solvents
PublikacjaOrganic solvents are ubiquitous in chemical laboratories and the Green Chemistry trend forces their detailed assessments in terms of greenness. Unfortunately, some of them are not fully characterized, especially in terms of toxicological endpoints that are time consuming and expensive to be determined. Missing values in the datasets are serious obstacles, as they prevent the full greenness characterization of chemicals. A featured...
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Problematyka dotycząca zapewnienia fotostabilności substancji leczniczych w postaciach leku
PublikacjaUV and visible radiation may influence on the stability of some active pharmaceutical ingredients and in a consequence destabilizes such medicinal products, causes changesin its physicochemical properties also with negative pharmacological and sometimes even toxic effects. For this reason it is important to conduct the routine testing photostability. The knowledge of chemistry and technology as well as some methods of...
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Oznaczanie śladowych ilości związków organicznych w próbkach o złożonych matrycach zgodne z regułami ''zielonej chemii analitycznej''. Krótkołańcuchowe kwasy karboksylowe = Increasingly green approaches to the determination of selected trace organic in complex matrices. Short chain carboxylic acids
PublikacjaNowadays the great stress is put on environment protection and the activities to minimize the effect of chemical analyses on the environment are discussed. When environmentally friendly methodologies of analytes determination are applied the term "green analytical chemistry" is used. In general, the determination of organic compounds in complex matrices, which is a frequent analytical task, requires separation of sample components...
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Green aspects of techniques for the determination of pesticides in fruits and vegetables
PublikacjaApplied all over the world, pesticides are some of the most dangerous pollutants of the environment because of their stability, mobility, their ability to accumulate in the environment and their consequent long-term adverse effects on living organisms in general and human health in particular. Their presence in the environment is a particular danger. It is therefore crucial to monitor pesticide residues using all available analytical...
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Modulated crystal structures - periodicity in more than three dimensions
PublikacjaThe initial definition of a crystal was that it is an object with flat faces. When diffraction studies were developed it turned out that crystal consists of a highly ordered particles and it is possible to isolate a small unique part of their structure - a unit cell - and the definition has been changed to rely on this fact. Nowadays by a crystal we mean any solid having an essentially discrete diffraction diagram. It is because...
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1,3-alternate calix[4]arene-bonded silica stationary phases. Effect of calixarene skeleton substituents on the retention mechanism and column selectivity
PublikacjaFour novel 1,3-alternate calix[4]arene-bonded silica gel stationary phases possessing different aromatic and aliphatic substituents at the upper rim (CalixNph, CalixBph, CalixHex and CalixDdc) were prepared and structurally characterized. The comparison and selectivity of these phases was done by using alkylbenzenes, fatty acid p-bromophenacyl esters, aromatic positional isomers and polynuclear aromatic hydrocarbons as analytes....
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Development of novel smartphone-based methods of wine quality assessment
PublikacjaThe doctoral dissertation concerns the development of novel smartphone-based analytical methods of wine quality evaluation, which would be in line with the stipulations of green and equitable analytical chemistry. This solution is based on the analysis of biogenic amines and selected bioactive compounds. The dissertation is based on four articles containing the results of research which led to the development of smartphone-based...
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Structural and Material Determinants Influencing the Behavior of Porous Ti and Its Alloys Made by Additive Manufacturing Techniques for Biomedical Applications
PublikacjaOne of the biggest challenges in tissue engineering is the manufacturing of porous structures that are customized in size and shape and that mimic natural bone structure. Additive manufacturing is known as a sufficient method to produce 3D porous structures used as bone substitutes in large segmental bone defects. The literature indicates that the mechanical and biological properties of scaffolds highly depend on geometrical features...
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What is in a name: Defining “high entropy” oxides
PublikacjaABSTRACT High entropy oxides are emerging as an exciting new avenue to design highly tailored functional behaviors that have no traditional counterparts. Study and application of these materials are bringing together scientists and engineers from physics, chemistry, and materials science. The diversity of each of these disciplines comes with perspectives and jargon that may be confusing to those outside of the individual fields,...
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Diethyl carbonate as a green extraction solvent for chlorophenol determination with dispersive liquid–liquid microextraction
PublikacjaThe principles of green analytical chemistry indicate that the search for greener organic solvents for extraction applications is crucial. In this study diethyl carbonate (DEC) is proved to be a green solvent, as it is relatively nontoxic, obtainable from renewable resources and biodegradable. Here it is applied as an extraction solvent for chlorophenol determination in water samples with dispersive liquid–liquid microextraction....
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Beneficial effects and potential risks of tomato consumption for human health: An overview
PublikacjaTomato and its derived products have a very interesting nutritional value in addition to prominent antioxidant,anti-inflammatory, and anticancer activities. In terms of tomatoes are generally quite safe to eat. However,overall consumption varies from individual to individual. Indeed, either beneficial or harmful effects of plantsor their derived products are closely related to quality, including the presence of biologically active...
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Application of deep eutectic solvents in bioanalysis
PublikacjaThe application of deep eutectic solvents (DESs) is sharply surging as a green alternative to conventional solvents due to their unique properties in terms of simplicity of preparation, designability and low cost. A great deal of attention has been paid to the application of these green solvents in analytical chemistry in recent years, and a lot of interesting work has been reported. This review summarizes the most relevant applications...
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Screening stability, thermochemistry, and chemical kinetics of 3-hydroxybutanoic acid as a bifunctional biodiesel additive
PublikacjaThe thermo-kinetic aspects of 3-hydroxybutyric acid (3-HBA) pyrolysis in the gas phase were investigated using density functional theory (DFT), specifically the M06-2X theoretical level in conjunction with the cc-pVTZ basis set. The obtained data were compared with benchmark CBS-QB3 results. The degradation mechanism was divided into 16 pathways, comprising 6 complex fissions and 10 barrierless reactions. Energy profiles were calculated...
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Experimental and Quantum Chemical Evaluation of 8-Hydroxyquinoline as a Corrosion Inhibitor for Copper in 0.1 M HCl
PublikacjaThe corrosion inhibition properties of 8-hydroxyquinoline (8-HQ) in 0.1 M HCl for copper have been investigated by using experimental (electrochemical impedance spectroscopy (EIS), dynamic electrochemical impedance spectroscopy (DEIS), and potentiodynamic polarization) and theoretical methods complemented by surface morphological examination with the aid of scanning electron microscopy (SEM) and electron dispersive X-ray spectroscopy...
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Hydrothermal reactions: From the synthesis of ligand to new lanthanide 3D-coordination polymers
PublikacjaThe organic ligand 2,5-piperazinedione-1,4-diaceticacid (H2PDA) was synthesized under hydrothermal conditions starting from the iminodiacetic acid and catalyzed by oxalic acid. The X-ray powder diffraction data indicates that the compound crystallizes in the P21/c space group as reported in the literature. The ligand was also characterized by elemental analysis, magnetic nuclear resonance, infrared spectroscopy and thermogravimetric...
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Radiative lifetime of a BODIPY dye as calculated by TDDFT and EOM-CCSD methods: solvent and vibronic effects
PublikacjaThe radiative emission lifetime and associated S1 excited state properties of a BODIPY dye are investigated with TDDFT and EOM-CCSD calculations. The effects of a solvent are described with the polarizable continuum model using the linear response (LR) approach as well as state-specific methods. The Franck–Condon (FC), Herzberg–Teller (HT) and Duschinsky vibronic effects are evaluated for the absorption and emission spectra, and...
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Application of passive sampling techniques as a usable tool in the field of environmental quality monitoring
PublikacjaAnalysis of literature data published for the past 20 years leads to the conclusion, that passive sampling technique has been developing very quickly and is commonly used in the field of monitoring pollutants in air, water and soil environment. The popularity of application of passive sampling techniques in analytical and environmental chemistry results from its many advantages e.g.: Simplicity in use, low costs of exploitation,...
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Dew Formation and Chemistry Near a Motorway in Poland
PublikacjaIn this study, the influence of traffic intensity on dewformation efficiency and chemistry is presented. The measurementswere conducted near the A4 motorway in SW Poland in almost flatland relief with intense agricultural activity. The dew/hoarfrost wascollected by means of insulated plain passive radiative condensersat three sites: AN and AS located in the close vicinity of themotorway (30 m) on the opposite sides of the road,...
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Bibliometric analysis and literature review of ultrasound-assisted degradation of organic pollutants
PublikacjaUltrasound as a clean, efficient, and cheap technique gains special attention in wastewater treatment. Ultrasound alone or coupled with hybrid processes have been widely studied for the treatment of pollutants in wastewater. Thus, it is essential to conduct a review about the research development and trends on this emerging technique. This work presents a bibliometric analysis of the topic associated with multiple tools such as...
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Unique agreement of experimental and computational infrared spectroscopy: a case study of lithium bromide solvation in an important electrochemical solvent
PublikacjaInfrared (IR) spectroscopy is a widely used and invaluable tool in the studies of solvation phenomena in electrolyte solutions. Using state-of-the-art chemometric analysis of a spectral series measured in a concentration-dependent manner, the spectrum of the solute-affected solvent can be extracted, providing a detailed view of the structural and energetic states of the solvent molecules influenced by the solute. Concurrently,...
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Bonding in Phosphanylphosphinidene Complexes of Transition Metals and their Correlation with Structures, 31 P NMR Spectra, and Reactivities
PublikacjaTheoretical studies of the bonding interactions and most important properties are carried out for isolable phosphanylphosphinidene complexes of transition metals. Three main types of phosphanylphosphinidene complexes are distinguished, based on the way in which the phosphanylphosphinidene ligand bonds to the metal center: (i) side-on complexes of platinum, where the R2Pβ–Pα ligand mimics structural features of free singlet phosphanylphosphinidenes...
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Linear and Nonlinear Optical Properties of Azobenzene Derivatives Modified with an (Amino)naphthalene Moiety
PublikacjaThe design of two-photon absorbing azobenzene (AB) derivatives has received much attention; however, the two-photon absorption (2PA) properties of bis-conjugated azobenzene systems are relatively less explored. Here, we present the synthesis of six azobenzene derivatives and three bisazobenzenes substituted (or not) at para position(s) with one or two amino group(s). Their linear and nonlinear absorption properties are studied...
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Indoor air quality in public utility environments-a review
PublikacjaIndoor air quality has been the object of interest for scientists and specialists from the fields of science such as chemistry, medicine and ventilation system design. This results from a considerable number of potential factors, which may influence the quality of the broadly understood indoor air in a negative way. Poor quality of indoor air in various types of public utility buildings may significantly affect an increase in the...
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Dopants and gas modifiers in ion mobility spectrometry
PublikacjaThe ion mobility techniques, including the most commonly used drift-tube ion mobility spectrometry (IMS) and differential mobility spectrometry (DMS), are used successfully for the detection of a wide range of organic compounds in the gas phase. In order to improve detection quality, admixtures are added to gas streams flowing through the detector. Dopants mostly prevent the ionization of interfering chemicals however, better detection...
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Application of magnetic nanoparticles for magnetic solid-phase extraction in preparing biological, environmental and food samples
PublikacjaThe need to obtain meaningful results as the basis for determining the content of trace amounts of analytes has become the driving force behind the development of modern analytical techniques, including sample-preparation techniques, such as solid-phase extraction (SPE). Recently, great interest was aroused in the use of magnetic nanoparticles (MNPs) in SPE. These materials exhibit high selectivity, and, in small amounts, can provide...